vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.09.18 17:53:47
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 15.87] = [ 17.64, 70.56] Ry
Optimized for a Real-space Cutoff 1.57 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.16E-03 0.38E-03 0.13E-06
0 7 7.937 115.863 0.15E-03 0.37E-03 0.13E-06
1 7 7.937 88.339 0.42E-03 0.67E-03 0.13E-06
1 7 7.937 48.592 0.41E-03 0.65E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 8.01, 16.02] = [ 17.98, 71.91] Ry
Optimized for a Real-space Cutoff 1.57 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 6 8.012 5.880 0.40E-04 0.16E-03 0.94E-07
2 6 8.012 7.804 0.20E-03 0.33E-03 0.13E-06
0 7 8.012 20.557 0.11E-03 0.14E-03 0.36E-07
0 7 8.012 9.400 0.14E-03 0.18E-03 0.47E-07
1 7 8.012 94.178 0.27E-03 0.51E-03 0.10E-06
1 7 8.012 56.401 0.26E-03 0.49E-03 0.98E-07
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0441 (will be added to EATOM!!)
POSCAR: Sn inside Si substrate (VASP)
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.063 0.134 0.589- 13 2.21 4 2.31 100 2.33 5 2.42
2 0.188 0.125 0.402- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.062 0.125 0.337- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.188 0.123 0.651- 16 2.27 8 2.29 33 2.31 1 2.31
5 0.063 1.000 0.528- 6 2.30 102 2.31 1 2.42 25 2.42
6 0.188 0.000 0.467- 37 2.29 5 2.30 26 2.35 2 2.35
7 0.062 0.000 0.271- 3 2.36 27 2.36
8 0.130 0.001 0.697- 4 2.29 104 2.30 28 2.32
9 0.064 0.375 0.596- 13 2.32 21 2.34 108 2.35 12 2.36
10 0.188 0.375 0.402- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.062 0.375 0.337- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.192 0.373 0.658- 24 2.23 16 2.27 41 2.35 9 2.36
13 0.063 0.253 0.530- 1 2.21 14 2.31 9 2.32 110 2.32
14 0.188 0.250 0.467- 45 2.30 13 2.31 2 2.35 10 2.35
15 0.062 0.250 0.271- 3 2.36 11 2.36
16 0.249 0.245 0.692- 48 2.23 12 2.27 4 2.27
17 0.063 0.625 0.596- 29 2.32 21 2.33 116 2.36 20 2.36
18 0.188 0.625 0.402- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.062 0.625 0.337- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.626 0.658- 24 2.23 32 2.27 49 2.35 17 2.36
21 0.063 0.500 0.532- 17 2.33 9 2.34 22 2.34 118 2.35
22 0.188 0.500 0.467- 53 2.30 21 2.34 10 2.35 18 2.35
23 0.062 0.500 0.271- 11 2.36 19 2.36
24 0.251 0.499 0.688- 56 2.15 20 2.23 12 2.23
25 0.063 0.866 0.590- 29 2.22 28 2.31 124 2.36 5 2.42
26 0.188 0.875 0.402- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.062 0.875 0.337- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.188 0.877 0.650- 32 2.29 25 2.31 57 2.31 8 2.32
29 0.063 0.747 0.530- 25 2.22 30 2.32 17 2.32 126 2.33
30 0.188 0.750 0.467- 61 2.30 29 2.32 18 2.35 26 2.35
31 0.062 0.750 0.271- 19 2.36 27 2.36
32 0.250 0.754 0.692- 64 2.23 20 2.27 28 2.29
33 0.312 0.113 0.588- 37 2.15 4 2.31 36 2.34 45 2.40
34 0.438 0.125 0.402- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.312 0.125 0.337- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.437 0.123 0.652- 48 2.28 40 2.29 65 2.32 33 2.34
37 0.312 0.000 0.527- 57 2.14 33 2.15 6 2.29 38 2.29
38 0.438 0.000 0.467- 37 2.29 69 2.31 58 2.35 34 2.35
39 0.312 0.000 0.271- 35 2.36 59 2.36
40 0.499 0.002 0.697- 60 2.29 36 2.29 72 2.31
41 0.313 0.373 0.589- 45 2.33 53 2.34 12 2.35 44 2.38
42 0.438 0.375 0.402- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.312 0.375 0.337- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.436 0.375 0.658- 48 2.14 56 2.25 73 2.35 41 2.38
45 0.313 0.246 0.528- 46 2.30 14 2.30 41 2.33 33 2.40
46 0.438 0.250 0.467- 45 2.30 77 2.32 34 2.35 42 2.35
47 0.312 0.250 0.271- 35 2.36 43 2.36
48 0.394 0.253 0.696- 44 2.14 16 2.23 36 2.28
49 0.312 0.628 0.589- 61 2.32 53 2.34 20 2.35 52 2.37
50 0.438 0.625 0.402- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.312 0.625 0.337- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.436 0.628 0.658- 56 2.13 64 2.28 81 2.35 49 2.37
53 0.312 0.500 0.528- 22 2.30 54 2.30 41 2.34 49 2.34
54 0.438 0.500 0.467- 53 2.30 85 2.35 42 2.35 50 2.35
55 0.312 0.500 0.271- 43 2.36 51 2.36
56 0.390 0.506 0.693- 52 2.13 24 2.15 44 2.25
57 0.313 0.888 0.588- 37 2.14 28 2.31 60 2.35 61 2.40
58 0.438 0.875 0.402- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.312 0.875 0.337- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.439 0.880 0.652- 64 2.14 40 2.29 89 2.32 57 2.35
61 0.313 0.755 0.528- 62 2.30 30 2.30 49 2.32 57 2.40
62 0.438 0.750 0.467- 61 2.30 93 2.32 50 2.35 58 2.35
63 0.312 0.750 0.271- 51 2.36 59 2.36
64 0.395 0.762 0.696- 60 2.14 32 2.23 52 2.28
65 0.562 0.134 0.589- 77 2.21 36 2.32 68 2.33 69 2.42
66 0.688 0.125 0.402- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.562 0.125 0.337- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.687 0.124 0.652- 80 2.26 72 2.30 65 2.33 97 2.34
69 0.563 1.000 0.529- 70 2.30 38 2.31 65 2.42 89 2.42
70 0.688 0.000 0.467- 101 2.30 69 2.30 90 2.35 66 2.35
71 0.562 0.000 0.271- 67 2.36 91 2.36
72 0.649 0.993 0.698- 92 2.16 68 2.30 40 2.31
73 0.564 0.375 0.596- 77 2.32 85 2.34 44 2.35 76 2.37
74 0.688 0.375 0.402- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.562 0.375 0.337- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.692 0.372 0.658- 88 2.22 80 2.27 105 2.34 73 2.37
77 0.562 0.253 0.530- 65 2.21 46 2.32 78 2.32 73 2.32
78 0.688 0.250 0.467- 109 2.30 77 2.32 66 2.35 74 2.35
79 0.562 0.250 0.271- 67 2.36 75 2.36
80 0.750 0.245 0.693- 112 2.22 68 2.26 76 2.27
81 0.563 0.625 0.596- 93 2.32 85 2.33 52 2.35 84 2.37
82 0.688 0.625 0.402- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.562 0.625 0.337- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.692 0.624 0.658- 88 2.22 96 2.26 113 2.34 81 2.37 129 2.82
85 0.563 0.500 0.532- 81 2.33 73 2.34 86 2.34 54 2.35
86 0.688 0.500 0.467- 117 2.30 85 2.34 74 2.35 82 2.35
87 0.562 0.500 0.271- 75 2.36 83 2.36
88 0.751 0.498 0.687- 120 2.15 76 2.22 84 2.22
89 0.563 0.866 0.590- 93 2.22 60 2.32 92 2.34 69 2.42
90 0.688 0.875 0.402- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.562 0.875 0.337- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.688 0.873 0.653- 72 2.16 96 2.27 121 2.32 89 2.34 129 2.53
93 0.563 0.747 0.530- 89 2.22 94 2.32 62 2.32 81 2.32
94 0.688 0.750 0.467- 125 2.30 93 2.32 82 2.35 90 2.35
95 0.562 0.750 0.271- 83 2.36 91 2.36
96 0.750 0.751 0.694- 129 1.79 128 2.22 84 2.26 92 2.27
97 0.812 0.115 0.589- 101 2.18 68 2.34 100 2.36 109 2.38
98 0.938 0.125 0.402- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.812 0.125 0.337- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.938 0.124 0.652- 112 2.27 104 2.31 1 2.33 97 2.36
101 0.812 1.000 0.528- 97 2.18 121 2.19 70 2.30 102 2.30
102 0.938 0.000 0.467- 101 2.30 5 2.31 98 2.35 122 2.35
103 0.812 0.000 0.271- 99 2.36 123 2.36
104 0.980 0.994 0.699- 124 2.14 8 2.30 100 2.31
105 0.813 0.372 0.589- 109 2.31 117 2.33 76 2.34 108 2.38
106 0.938 0.375 0.402- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.812 0.375 0.337- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.936 0.375 0.658- 112 2.14 120 2.24 9 2.35 105 2.38
109 0.813 0.246 0.528- 110 2.30 78 2.30 105 2.31 97 2.38
110 0.938 0.250 0.467- 109 2.30 13 2.32 106 2.35 98 2.35
111 0.812 0.250 0.271- 99 2.36 107 2.36
112 0.894 0.252 0.696- 108 2.14 80 2.22 100 2.27
113 0.812 0.627 0.589- 129 2.17 125 2.32 117 2.33 84 2.34 116 2.37
114 0.938 0.625 0.402- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.812 0.625 0.337- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.935 0.627 0.658- 120 2.12 128 2.27 17 2.36 113 2.37
117 0.812 0.500 0.528- 86 2.30 118 2.30 113 2.33 105 2.33
118 0.938 0.500 0.467- 117 2.30 114 2.35 106 2.35 21 2.35
119 0.812 0.500 0.271- 107 2.36 115 2.36
120 0.891 0.505 0.692- 116 2.12 88 2.15 108 2.24
121 0.813 0.885 0.590- 129 1.97 101 2.19 92 2.32 124 2.36 125 2.39
122 0.938 0.875 0.402- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.812 0.875 0.337- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.938 0.876 0.655- 128 2.12 104 2.14 25 2.36 121 2.36 129 2.86
125 0.813 0.754 0.528- 129 1.86 126 2.30 94 2.30 113 2.32 121 2.39
126 0.938 0.750 0.467- 125 2.30 29 2.33 122 2.35 114 2.35
127 0.812 0.750 0.271- 115 2.36 123 2.36
128 0.894 0.758 0.697- 124 2.12 129 2.21 96 2.22 116 2.27
129 0.800 0.762 0.617- 96 1.79 125 1.86 121 1.97 113 2.17 128 2.21 92 2.53 84 2.82 124 2.86
LATTYP: Found a simple tetragonal cell.
ALAT = 15.3610800000
C/A-ratio = 1.3581024251
Lattice vectors:
A1 = ( 15.3610800000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.3610800000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.8619200000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4922.6366
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
position of ions in fractional coordinates (direct lattice)
0.063383060 0.133836550 0.589196390
0.187500000 0.125000000 0.402314760
0.062500000 0.125000000 0.336520710
0.188264940 0.123284360 0.650620130
0.062555950 0.999874250 0.528497330
0.187500000 0.000000000 0.467347370
0.062500000 0.000000000 0.270677900
0.129888880 0.001328510 0.696892950
0.063600370 0.374766490 0.595573130
0.187500000 0.375000000 0.402314760
0.062500000 0.375000000 0.336520710
0.192082160 0.372777690 0.657954080
0.062845080 0.252906610 0.529629330
0.187500000 0.250000000 0.467347370
0.062500000 0.250000000 0.270677900
0.249464080 0.245165390 0.692405960
0.063385970 0.624694480 0.595607750
0.187500000 0.625000000 0.402314760
0.062500000 0.625000000 0.336520710
0.191952320 0.626021890 0.657966510
0.062983140 0.499842060 0.531926780
0.187500000 0.500000000 0.467347370
0.062500000 0.500000000 0.270677900
0.250792320 0.499437150 0.687560150
0.063149450 0.865839240 0.589882650
0.187500000 0.875000000 0.402314760
0.062500000 0.875000000 0.336520710
0.188443330 0.877370900 0.650316010
0.062855290 0.746828080 0.529833800
0.187500000 0.750000000 0.467347370
0.062500000 0.750000000 0.270677900
0.249539060 0.754191320 0.692308550
0.312100780 0.112773580 0.588234810
0.437500000 0.125000000 0.402314760
0.312500000 0.125000000 0.336520710
0.436719600 0.123392870 0.651887830
0.312410520 0.000245090 0.527059630
0.437500000 0.000000000 0.467347370
0.312500000 0.000000000 0.270677900
0.498766850 0.002127440 0.696865540
0.312687230 0.372537230 0.588996470
0.437500000 0.375000000 0.402314760
0.312500000 0.375000000 0.336520710
0.436036920 0.375109240 0.657985210
0.312552730 0.245725310 0.528154440
0.437500000 0.250000000 0.467347370
0.312500000 0.250000000 0.270677900
0.394224620 0.252524210 0.695656200
0.312472840 0.628191360 0.588908130
0.437500000 0.625000000 0.402314760
0.312500000 0.625000000 0.336520710
0.435552600 0.628381930 0.657691420
0.312483700 0.500181630 0.528104990
0.437500000 0.500000000 0.467347370
0.312500000 0.500000000 0.270677900
0.390455890 0.506057200 0.692626600
0.312740440 0.888237160 0.588137510
0.437500000 0.875000000 0.402314760
0.312500000 0.875000000 0.336520710
0.438514700 0.879898540 0.652349400
0.312562540 0.754703310 0.528124130
0.437500000 0.750000000 0.467347370
0.312500000 0.750000000 0.270677900
0.394578390 0.761518100 0.695694360
0.561503430 0.133805030 0.589464130
0.687500000 0.125000000 0.402314760
0.562500000 0.125000000 0.336520710
0.686516000 0.123844620 0.651986120
0.562636900 0.999855320 0.528593430
0.687500000 0.000000000 0.467347370
0.562500000 0.000000000 0.270677900
0.648749020 0.992979040 0.698228160
0.563508900 0.374780630 0.595599250
0.687500000 0.375000000 0.402314760
0.562500000 0.375000000 0.336520710
0.692338480 0.372365720 0.657814710
0.562355360 0.252897180 0.529713690
0.687500000 0.250000000 0.467347370
0.562500000 0.250000000 0.270677900
0.749548570 0.244754540 0.692723400
0.563427860 0.624651140 0.595620400
0.687500000 0.625000000 0.402314760
0.562500000 0.625000000 0.336520710
0.692265430 0.624450230 0.657965660
0.562854010 0.499832640 0.531930080
0.687500000 0.500000000 0.467347370
0.562500000 0.500000000 0.270677900
0.750892790 0.498240830 0.687401390
0.562771480 0.865793120 0.589966790
0.687500000 0.875000000 0.402314760
0.562500000 0.875000000 0.336520710
0.688497910 0.873012940 0.653049080
0.562600340 0.746808500 0.529855230
0.687500000 0.750000000 0.467347370
0.562500000 0.750000000 0.270677900
0.749788160 0.750714610 0.693844010
0.811962570 0.115224950 0.588736890
0.937500000 0.125000000 0.402314760
0.812500000 0.125000000 0.336520710
0.938413660 0.123991160 0.652375940
0.812314690 0.999968460 0.527939240
0.937500000 0.000000000 0.467347370
0.812500000 0.000000000 0.270677900
0.980475400 0.993900870 0.698830700
0.812723560 0.372474830 0.588801760
0.937500000 0.375000000 0.402314760
0.812500000 0.375000000 0.336520710
0.935943650 0.374703040 0.657847310
0.812503220 0.246350480 0.528153590
0.937500000 0.250000000 0.467347370
0.812500000 0.250000000 0.270677900
0.893950070 0.252210280 0.695610730
0.812461790 0.627076410 0.588774710
0.937500000 0.625000000 0.402314760
0.812500000 0.625000000 0.336520710
0.935225630 0.626930510 0.657668230
0.812490950 0.499888150 0.527991000
0.937500000 0.500000000 0.467347370
0.812500000 0.500000000 0.270677900
0.890504030 0.504914120 0.692476400
0.812603090 0.884579820 0.589853870
0.937500000 0.875000000 0.402314760
0.812500000 0.875000000 0.336520710
0.938138020 0.875698680 0.654834530
0.812544320 0.753529880 0.528325090
0.937500000 0.750000000 0.467347370
0.812500000 0.750000000 0.270677900
0.893977890 0.758150910 0.696872270
0.799555190 0.762287590 0.616750640
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 328
number of dos NEDOS = 301 number of ions NIONS = 129
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 288000
max r-space proj IRMAX = 991 max aug-charges IRDMAX= 2812
dimension x,y,z NGX = 60 NGY = 60 NGZ = 80
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 160
support grid NGXF= 120 NGYF= 120 NGZF= 160
ions per type = 128 1
NGX,Y,Z is equivalent to a cutoff of 6.49, 6.49, 6.38 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 12.99, 12.75 a.u.
SYSTEM = Sn inside Si substrate (VASP)
POSCAR = Sn inside Si substrate (VASP)
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 245.3 eV 18.03 Ry 4.25 a.u. 19.62 19.62 26.64*2*pi/ulx,y,z
ENINI = 245.3 initial cutoff
ENAUG = 439.8 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.539E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09118.71
Ionic Valenz
ZVAL = 4.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 1.41
virtual crystal weights
VCA = 1.00 1.00
NELECT = 526.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.76E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 38.16 257.52
Fermi-wavevector in a.u.,A,eV,Ry = 0.776851 1.468035 8.211072 0.603497
Thomas-Fermi vector in A = 1.879415
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
using selective dynamics as specified on POSCAR
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 65
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.06338306 0.13383655 0.58919639
0.18750000 0.12500000 0.40231476
0.06250000 0.12500000 0.33652071
0.18826494 0.12328436 0.65062013
0.06255595 0.99987425 0.52849733
0.18750000 0.00000000 0.46734737
0.06250000 0.00000000 0.27067790
0.12988888 0.00132851 0.69689295
0.06360037 0.37476649 0.59557313
0.18750000 0.37500000 0.40231476
0.06250000 0.37500000 0.33652071
0.19208216 0.37277769 0.65795408
0.06284508 0.25290661 0.52962933
0.18750000 0.25000000 0.46734737
0.06250000 0.25000000 0.27067790
0.24946408 0.24516539 0.69240596
0.06338597 0.62469448 0.59560775
0.18750000 0.62500000 0.40231476
0.06250000 0.62500000 0.33652071
0.19195232 0.62602189 0.65796651
0.06298314 0.49984206 0.53192678
0.18750000 0.50000000 0.46734737
0.06250000 0.50000000 0.27067790
0.25079232 0.49943715 0.68756015
0.06314945 0.86583924 0.58988265
0.18750000 0.87500000 0.40231476
0.06250000 0.87500000 0.33652071
0.18844333 0.87737090 0.65031601
0.06285529 0.74682808 0.52983380
0.18750000 0.75000000 0.46734737
0.06250000 0.75000000 0.27067790
0.24953906 0.75419132 0.69230855
0.31210078 0.11277358 0.58823481
0.43750000 0.12500000 0.40231476
0.31250000 0.12500000 0.33652071
0.43671960 0.12339287 0.65188783
0.31241052 0.00024509 0.52705963
0.43750000 0.00000000 0.46734737
0.31250000 0.00000000 0.27067790
0.49876685 0.00212744 0.69686554
0.31268723 0.37253723 0.58899647
0.43750000 0.37500000 0.40231476
0.31250000 0.37500000 0.33652071
0.43603692 0.37510924 0.65798521
0.31255273 0.24572531 0.52815444
0.43750000 0.25000000 0.46734737
0.31250000 0.25000000 0.27067790
0.39422462 0.25252421 0.69565620
0.31247284 0.62819136 0.58890813
0.43750000 0.62500000 0.40231476
0.31250000 0.62500000 0.33652071
0.43555260 0.62838193 0.65769142
0.31248370 0.50018163 0.52810499
0.43750000 0.50000000 0.46734737
0.31250000 0.50000000 0.27067790
0.39045589 0.50605720 0.69262660
0.31274044 0.88823716 0.58813751
0.43750000 0.87500000 0.40231476
0.31250000 0.87500000 0.33652071
0.43851470 0.87989854 0.65234940
0.31256254 0.75470331 0.52812413
0.43750000 0.75000000 0.46734737
0.31250000 0.75000000 0.27067790
0.39457839 0.76151810 0.69569436
0.56150343 0.13380503 0.58946413
0.68750000 0.12500000 0.40231476
0.56250000 0.12500000 0.33652071
0.68651600 0.12384462 0.65198612
0.56263690 0.99985532 0.52859343
0.68750000 0.00000000 0.46734737
0.56250000 0.00000000 0.27067790
0.64874902 0.99297904 0.69822816
0.56350890 0.37478063 0.59559925
0.68750000 0.37500000 0.40231476
0.56250000 0.37500000 0.33652071
0.69233848 0.37236572 0.65781471
0.56235536 0.25289718 0.52971369
0.68750000 0.25000000 0.46734737
0.56250000 0.25000000 0.27067790
0.74954857 0.24475454 0.69272340
0.56342786 0.62465114 0.59562040
0.68750000 0.62500000 0.40231476
0.56250000 0.62500000 0.33652071
0.69226543 0.62445023 0.65796566
0.56285401 0.49983264 0.53193008
0.68750000 0.50000000 0.46734737
0.56250000 0.50000000 0.27067790
0.75089279 0.49824083 0.68740139
0.56277148 0.86579312 0.58996679
0.68750000 0.87500000 0.40231476
0.56250000 0.87500000 0.33652071
0.68849791 0.87301294 0.65304908
0.56260034 0.74680850 0.52985523
0.68750000 0.75000000 0.46734737
0.56250000 0.75000000 0.27067790
0.74978816 0.75071461 0.69384401
0.81196257 0.11522495 0.58873689
0.93750000 0.12500000 0.40231476
0.81250000 0.12500000 0.33652071
0.93841366 0.12399116 0.65237594
0.81231469 0.99996846 0.52793924
0.93750000 0.00000000 0.46734737
0.81250000 0.00000000 0.27067790
0.98047540 0.99390087 0.69883070
0.81272356 0.37247483 0.58880176
0.93750000 0.37500000 0.40231476
0.81250000 0.37500000 0.33652071
0.93594365 0.37470304 0.65784731
0.81250322 0.24635048 0.52815359
0.93750000 0.25000000 0.46734737
0.81250000 0.25000000 0.27067790
0.89395007 0.25221028 0.69561073
0.81246179 0.62707641 0.58877471
0.93750000 0.62500000 0.40231476
0.81250000 0.62500000 0.33652071
0.93522563 0.62693051 0.65766823
0.81249095 0.49988815 0.52799100
0.93750000 0.50000000 0.46734737
0.81250000 0.50000000 0.27067790
0.89050403 0.50491412 0.69247640
0.81260309 0.88457982 0.58985387
0.93750000 0.87500000 0.40231476
0.81250000 0.87500000 0.33652071
0.93813802 0.87569868 0.65483453
0.81254432 0.75352988 0.52832509
0.93750000 0.75000000 0.46734737
0.81250000 0.75000000 0.27067790
0.89397789 0.75815091 0.69687227
0.79955519 0.76228759 0.61675064
position of ions in cartesian coordinates (Angst):
0.97363226 2.05587395 12.29176795
2.88020250 1.92013500 8.39305834
0.96006750 1.92013500 7.02046813
2.89195280 1.89378092 13.57318510
0.96092695 15.35914834 11.02546902
2.88020250 0.00000000 9.74976345
0.96006750 0.00000000 5.64686070
1.99523348 0.02040735 14.53852497
0.97697037 5.75681803 12.42479899
2.88020250 5.76040500 8.39305834
0.96006750 5.76040500 7.02046813
2.95058943 5.72626792 13.72618538
0.96536830 3.88491867 11.04908471
2.88020250 3.84027000 9.74976345
0.96006750 3.84027000 5.64686070
3.83203769 3.76600517 14.44491775
0.97367696 9.59598188 12.42552123
2.88020250 9.60067500 8.39305834
0.96006750 9.60067500 7.02046813
2.94859494 9.61637233 13.72644469
0.96748905 7.67811387 11.09701393
2.88020250 7.68054000 9.74976345
0.96006750 7.68054000 5.64686070
3.85244089 7.67189402 14.34382484
0.97004375 13.30022583 12.30608465
2.88020250 13.44094500 8.39305834
0.96006750 13.44094500 7.02046813
2.89469307 13.47736458 13.56684058
0.96552514 11.47208588 11.05335035
2.88020250 11.52081000 9.74976345
0.96006750 11.52081000 5.64686070
3.83318946 11.58519320 14.44288559
4.79420505 1.73232398 12.27170755
6.72047250 1.92013500 8.39305834
4.80033750 1.92013500 7.02046813
6.70848471 1.89544775 13.59963176
4.79896299 0.00376485 10.99547584
6.72047250 0.00000000 9.74976345
4.80033750 0.00000000 5.64686070
7.66159748 0.03267978 14.53795315
4.80321356 5.72257419 12.28759724
6.72047250 5.76040500 8.39305834
4.80033750 5.76040500 7.02046813
6.69799801 5.76208304 13.72683481
4.80114749 3.77460614 11.01831567
6.72047250 3.84027000 9.74976345
4.80033750 3.84027000 5.64686070
6.05571593 3.87904459 14.51272399
4.79992029 9.64969774 12.28575430
6.72047250 9.60067500 8.39305834
4.80033750 9.60067500 7.02046813
6.69055833 9.65262510 13.72070579
4.80008711 7.68333003 11.01728405
6.72047250 7.68054000 9.74976345
4.80033750 7.68054000 5.64686070
5.99782416 7.77358513 14.44952072
4.80403092 13.64428207 12.26967768
6.72047250 13.44094500 8.39305834
4.80033750 13.44094500 7.02046813
6.73605939 13.51619186 13.60926099
4.80129818 11.59305792 11.01768335
6.72047250 11.52081000 9.74976345
4.80033750 11.52081000 5.64686070
6.06115022 11.69774046 14.51352008
8.62529911 2.05538977 12.29735352
10.56074250 1.92013500 8.39305834
8.64060750 1.92013500 7.02046813
10.54562720 1.90238712 13.60168228
8.64271043 15.35885756 11.02747385
10.56074250 0.00000000 9.74976345
8.64060750 0.00000000 5.64686070
9.96548560 15.25323047 14.56638002
8.65610529 5.75703524 12.42534391
10.56074250 5.76040500 8.39305834
8.64060750 5.76040500 7.02046813
10.63506678 5.71993961 13.72327785
8.63838567 3.88477381 11.05084462
10.56074250 3.84027000 9.74976345
8.64060750 3.84027000 5.64686070
11.51387555 3.75969407 14.45154015
8.65486043 9.59531613 12.42578514
10.56074250 9.60067500 8.39305834
8.64060750 9.60067500 7.02046813
10.63394465 9.59222994 13.72642696
8.64604548 7.67796917 11.09708277
10.56074250 7.68054000 9.74976345
8.64060750 7.68054000 5.64686070
11.53452422 7.65351725 14.34051281
8.64477773 13.29951738 12.30783998
10.56074250 13.44094500 8.39305834
8.64060750 13.44094500 7.02046813
10.57607148 13.41042161 13.62385766
8.64214883 11.47178511 11.05379742
10.56074250 11.52081000 9.74976345
8.64060750 11.52081000 5.64686070
11.51755591 11.53178718 14.47491823
12.47262199 1.76997967 12.28218190
14.40101250 1.92013500 8.39305834
12.48087750 1.92013500 7.02046813
14.41504730 1.90463813 13.60981467
12.47803094 15.36059551 11.01382619
14.40101250 0.00000000 9.74976345
12.48087750 0.00000000 5.64686070
15.06116106 15.26739078 14.57895016
12.48431162 5.72161566 12.28353521
14.40101250 5.76040500 8.39305834
12.48087750 5.76040500 7.02046813
14.37710528 5.75584337 13.72395795
12.48092696 3.78420943 11.01829794
14.40101250 3.84027000 9.74976345
12.48087750 3.84027000 5.64686070
13.73203854 3.87422229 14.51177540
12.48029055 9.63257090 12.28297090
14.40101250 9.60067500 8.39305834
12.48087750 9.60067500 7.02046813
14.36607572 9.63032972 13.72022200
12.48073848 7.67882186 11.01490600
14.40101250 7.68054000 9.74976345
12.48087750 7.68054000 5.64686070
13.67910365 7.75602619 14.44638726
12.48246107 13.58810138 12.30548425
14.40101250 13.44094500 8.39305834
12.48087750 13.44094500 7.02046813
14.41081318 13.45167748 13.66110558
12.48155830 11.57503277 11.02187576
14.40101250 11.52081000 9.74976345
12.48087750 11.52081000 5.64686070
13.73246589 11.64601678 14.53809355
12.28203124 11.70956065 12.86660251
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 43037
maximum and minimum number of plane-waves per node : 43037 43037
maximum number of plane-waves: 43037
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 26
IXMIN= -19 IYMIN= -19 IZMIN= -26
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 165145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10459. kBytes
fftplans : 20721. kBytes
grid : 44121. kBytes
one-center: 2006. kBytes
wavefun : 57838. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 53
(NGX =120 NGY =120 NGZ =160)
gives a total of 80613 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 526.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 927
Maximum index for augmentation-charges 620 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0144: real time 0.0144
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2305: real time 0.2305
SETDIJ: cpu time 0.0292: real time 0.0292
EDDAV: cpu time 2.3982: real time 2.4192
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.6600: real time 2.6811
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1772383E+04 (-0.1262264E+05)
number of electron 526.0000000 magnetization
augmentation part 526.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47345.36981657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1139.58807400
PAW double counting = 12848.72839028 -10634.01935917
entropy T*S EENTRO = 0.06370123
eigenvalues EBANDS = -617.02042164
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1772.38253915 eV
energy without entropy = 1772.31883793 energy(sigma->0) = 1772.36130541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 2.7257: real time 2.7401
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.7265: real time 2.7409
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2214450E+04 (-0.2125895E+04)
number of electron 526.0000000 magnetization
augmentation part 526.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47345.36981657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1139.58807400
PAW double counting = 12848.72839028 -10634.01935917
entropy T*S EENTRO = 0.05895135
eigenvalues EBANDS = -2831.46549919
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.06728828 eV
energy without entropy = -442.12623963 energy(sigma->0) = -442.08693873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 2.5504: real time 2.5639
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.5512: real time 2.5651
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1819823E+03 (-0.1779059E+03)
number of electron 526.0000000 magnetization
augmentation part 526.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47345.36981657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1139.58807400
PAW double counting = 12848.72839028 -10634.01935917
entropy T*S EENTRO = -0.03576432
eigenvalues EBANDS = -3013.35312836
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -624.04963312 eV
energy without entropy = -624.01386880 energy(sigma->0) = -624.03771168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 3.1329: real time 3.1462
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 3.1336: real time 3.1469
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1057080E+02 (-0.1044822E+02)
number of electron 526.0000000 magnetization
augmentation part 526.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47345.36981657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1139.58807400
PAW double counting = 12848.72839028 -10634.01935917
entropy T*S EENTRO = -0.05638640
eigenvalues EBANDS = -3023.90330784
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -634.62043467 eV
energy without entropy = -634.56404828 energy(sigma->0) = -634.60163921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 2.7164: real time 2.7293
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1199: real time 0.1273
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 2.8444: real time 2.8648
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1946714E+00 (-0.1942728E+00)
number of electron 525.9999780 magnetization
augmentation part -24.0220267 magnetization
Broyden mixing:
rms(total) = 0.45409E+01 rms(broyden)= 0.45406E+01
rms(prec ) = 0.47237E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47345.36981657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1139.58807400
PAW double counting = 12848.72839028 -10634.01935917
entropy T*S EENTRO = -0.05708776
eigenvalues EBANDS = -3024.09727788
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -634.81510608 eV
energy without entropy = -634.75801832 energy(sigma->0) = -634.79607683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.2140: real time 0.2140
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5345: real time 2.5478
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1172: real time 0.1237
MIXING: cpu time 0.0074: real time 0.0074
--------------------------------------------
LOOP: cpu time 2.9027: real time 2.9223
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1628964E+02 (-0.2567006E+01)
number of electron 525.9999770 magnetization
augmentation part -23.5565593 magnetization
Broyden mixing:
rms(total) = 0.27153E+01 rms(broyden)= 0.27153E+01
rms(prec ) = 0.27876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3473
2.3473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47621.14756281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1125.41887953
PAW double counting = 29347.54687001 -27150.81922912
entropy T*S EENTRO = 0.01174044
eigenvalues EBANDS = -2728.28652622
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -618.52546821 eV
energy without entropy = -618.53720865 energy(sigma->0) = -618.52938169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2134: real time 0.2133
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5734: real time 2.5870
DOS: cpu time 0.0003: real time 0.0004
CHARGE: cpu time 0.1171: real time 0.1236
MIXING: cpu time 0.0082: real time 0.0082
--------------------------------------------
LOOP: cpu time 2.9414: real time 2.9615
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.3638050E+01 (-0.2244633E+01)
number of electron 525.9999781 magnetization
augmentation part -23.1110853 magnetization
Broyden mixing:
rms(total) = 0.64436E+00 rms(broyden)= 0.64429E+00
rms(prec ) = 0.99395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6028
0.7587 2.4468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47815.43913742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1104.44179400
PAW double counting = 64477.64903356 -62300.29759809
entropy T*S EENTRO = -0.14271921
eigenvalues EBANDS = -2531.80332166
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.88741780 eV
energy without entropy = -614.74469860 energy(sigma->0) = -614.83984473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2134: real time 0.2133
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.8107: real time 2.8242
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1163: real time 0.1233
MIXING: cpu time 0.0077: real time 0.0077
--------------------------------------------
LOOP: cpu time 3.1776: real time 3.1980
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2608424E+00 (-0.9093318E+00)
number of electron 525.9999760 magnetization
augmentation part -23.0692779 magnetization
Broyden mixing:
rms(total) = 0.44942E+00 rms(broyden)= 0.44930E+00
rms(prec ) = 0.80061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
2.4702 0.7939 0.4633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47852.06222097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1102.69600881
PAW double counting = 68615.88214943 -66439.80541942
entropy T*S EENTRO = 0.14337418
eigenvalues EBANDS = -2496.19825364
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -615.14826019 eV
energy without entropy = -615.29163438 energy(sigma->0) = -615.19605159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2133: real time 0.2132
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.7545: real time 2.7682
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1233
MIXING: cpu time 0.0081: real time 0.0081
--------------------------------------------
LOOP: cpu time 3.1216: real time 3.1423
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1002677E+01 (-0.1977625E+00)
number of electron 525.9999771 magnetization
augmentation part -23.0849904 magnetization
Broyden mixing:
rms(total) = 0.22596E+00 rms(broyden)= 0.22591E+00
rms(prec ) = 0.28128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
2.4766 0.9577 0.9577 0.3667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47844.50529183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1101.76834841
PAW double counting = 70625.22970602 -68449.25667370
entropy T*S EENTRO = -0.00476415
eigenvalues EBANDS = -2503.42833005
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.14558311 eV
energy without entropy = -614.14081896 energy(sigma->0) = -614.14399506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2149: real time 0.2148
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.5858: real time 2.6006
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1181: real time 0.1244
MIXING: cpu time 0.0085: real time 0.0086
--------------------------------------------
LOOP: cpu time 2.9569: real time 2.9779
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.2295505E-01 (-0.8915098E-01)
number of electron 525.9999769 magnetization
augmentation part -23.1086250 magnetization
Broyden mixing:
rms(total) = 0.18171E+00 rms(broyden)= 0.18169E+00
rms(prec ) = 0.23018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1189
2.4370 1.1783 1.1783 0.4003 0.4003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47847.88511522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1101.57507412
PAW double counting = 71030.45573921 -68854.14291266
entropy T*S EENTRO = 0.04502950
eigenvalues EBANDS = -2500.60841379
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.12262806 eV
energy without entropy = -614.16765756 energy(sigma->0) = -614.13763789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2204: real time 0.2203
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6236: real time 2.6373
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1169: real time 0.1233
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 2.9997: real time 3.0198
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2849608E-01 (-0.3351891E-01)
number of electron 525.9999770 magnetization
augmentation part -23.1251213 magnetization
Broyden mixing:
rms(total) = 0.10797E+00 rms(broyden)= 0.10796E+00
rms(prec ) = 0.13797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1085
2.3577 1.4051 1.4051 0.7026 0.3904 0.3904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47852.77780693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1101.50575589
PAW double counting = 70923.34348650 -68746.75007355
entropy T*S EENTRO = -0.00024051
eigenvalues EBANDS = -2495.99186062
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.09413198 eV
energy without entropy = -614.09389147 energy(sigma->0) = -614.09405181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2210: real time 0.2209
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6817: real time 2.6953
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1237
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 3.0582: real time 3.0787
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2316922E-02 (-0.1736145E-01)
number of electron 525.9999770 magnetization
augmentation part -23.1332277 magnetization
Broyden mixing:
rms(total) = 0.85357E-01 rms(broyden)= 0.85344E-01
rms(prec ) = 0.12170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0654
2.2219 1.6080 1.6080 0.8313 0.4270 0.4270 0.3344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47860.53535301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1101.45981955
PAW double counting = 70689.53564748 -68512.83953326
entropy T*S EENTRO = 0.00166620
eigenvalues EBANDS = -2488.38717579
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.09644891 eV
energy without entropy = -614.09811511 energy(sigma->0) = -614.09700431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.2193: real time 0.2192
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6815: real time 2.6956
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1235
MIXING: cpu time 0.0098: real time 0.0098
--------------------------------------------
LOOP: cpu time 3.0562: real time 3.0776
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1201128E-01 (-0.7249683E-02)
number of electron 525.9999770 magnetization
augmentation part -23.1389092 magnetization
Broyden mixing:
rms(total) = 0.46930E-01 rms(broyden)= 0.46922E-01
rms(prec ) = 0.58721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0944
2.2010 2.2010 1.4909 0.8467 0.8467 0.4917 0.3464 0.3304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47867.08089229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1101.39049826
PAW double counting = 70455.33652467 -68278.59465415
entropy T*S EENTRO = 0.01349757
eigenvalues EBANDS = -2481.95653419
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.08443762 eV
energy without entropy = -614.09793520 energy(sigma->0) = -614.08893681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.2194: real time 0.2193
SETDIJ: cpu time 0.0287: real time 0.0286
EDDAV: cpu time 2.4821: real time 2.4970
DOS: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.1170: real time 0.1249
MIXING: cpu time 0.0115: real time 0.0115
--------------------------------------------
LOOP: cpu time 2.8595: real time 2.8821
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1531736E-02 (-0.1743733E-02)
number of electron 525.9999770 magnetization
augmentation part -23.1423983 magnetization
Broyden mixing:
rms(total) = 0.25654E-01 rms(broyden)= 0.25652E-01
rms(prec ) = 0.35796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1272
2.4413 2.4413 1.2336 1.1253 1.1253 0.6271 0.4741 0.3590 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47875.13009875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1101.24003927
PAW double counting = 70231.94019478 -68055.15878031
entropy T*S EENTRO = 0.00736994
eigenvalues EBANDS = -2474.08967130
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.08290589 eV
energy without entropy = -614.09027582 energy(sigma->0) = -614.08536253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.2196: real time 0.2195
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5560: real time 2.5706
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1235
MIXING: cpu time 0.0109: real time 0.0109
--------------------------------------------
LOOP: cpu time 2.9323: real time 2.9540
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1147828E-02 (-0.5445597E-03)
number of electron 525.9999770 magnetization
augmentation part -23.1419420 magnetization
Broyden mixing:
rms(total) = 0.15162E-01 rms(broyden)= 0.15161E-01
rms(prec ) = 0.23467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
2.5470 2.5470 1.3994 1.3994 0.9423 0.7551 0.6308 0.4478 0.3630 0.3186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47881.27496379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1101.09023327
PAW double counting = 70149.63514257 -67972.84517372
entropy T*S EENTRO = 0.00840857
eigenvalues EBANDS = -2468.10305745
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.08175806 eV
energy without entropy = -614.09016663 energy(sigma->0) = -614.08456091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.2200: real time 0.2199
SETDIJ: cpu time 0.0288: real time 0.0287
EDDAV: cpu time 2.5067: real time 2.5195
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1170: real time 0.1241
MIXING: cpu time 0.0124: real time 0.0124
--------------------------------------------
LOOP: cpu time 2.8857: real time 2.9055
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1914843E-03 (-0.2434164E-03)
number of electron 525.9999771 magnetization
augmentation part -23.1406494 magnetization
Broyden mixing:
rms(total) = 0.99769E-02 rms(broyden)= 0.99762E-02
rms(prec ) = 0.16821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1649
2.6381 2.6381 1.6296 1.6296 0.9148 0.9148 0.7893 0.5184 0.4616 0.3598
0.3194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47886.25326619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1100.97544795
PAW double counting = 70129.51589767 -67952.73751296
entropy T*S EENTRO = 0.00645183
eigenvalues EBANDS = -2463.22580799
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.08156657 eV
energy without entropy = -614.08801841 energy(sigma->0) = -614.08371719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.2200: real time 0.2199
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5367: real time 2.5501
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1236
MIXING: cpu time 0.0122: real time 0.0122
--------------------------------------------
LOOP: cpu time 2.9147: real time 2.9354
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.5265885E-03 (-0.1763916E-03)
number of electron 525.9999770 magnetization
augmentation part -23.1391805 magnetization
Broyden mixing:
rms(total) = 0.76716E-02 rms(broyden)= 0.76706E-02
rms(prec ) = 0.14059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1570
2.7222 2.7222 1.7370 1.7370 1.0065 1.0065 0.7584 0.3189 0.3608 0.5717
0.4501 0.4927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47890.92025969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1100.89710977
PAW double counting = 70092.44218728 -67915.67336779
entropy T*S EENTRO = 0.00751985
eigenvalues EBANDS = -2458.62918206
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.08209316 eV
energy without entropy = -614.08961301 energy(sigma->0) = -614.08459978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.2194: real time 0.2194
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.5548: real time 2.5678
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1165: real time 0.1241
MIXING: cpu time 0.0128: real time 0.0128
--------------------------------------------
LOOP: cpu time 2.9331: real time 2.9534
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5776536E-03 (-0.1164961E-03)
number of electron 525.9999770 magnetization
augmentation part -23.1383860 magnetization
Broyden mixing:
rms(total) = 0.58553E-02 rms(broyden)= 0.58540E-02
rms(prec ) = 0.11023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
3.0855 2.5355 1.8245 1.8245 1.1150 1.1150 0.7384 0.7384 0.5271 0.4573
0.3191 0.3607 0.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47894.23490667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1100.85268806
PAW double counting = 70064.69291539 -67887.92552500
entropy T*S EENTRO = 0.00869350
eigenvalues EBANDS = -2455.35927899
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.08267082 eV
energy without entropy = -614.09136432 energy(sigma->0) = -614.08556865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.2194: real time 0.2193
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5190: real time 2.5329
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1236
MIXING: cpu time 0.0134: real time 0.0134
--------------------------------------------
LOOP: cpu time 2.8978: real time 2.9187
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8828696E-03 (-0.5517395E-04)
number of electron 525.9999770 magnetization
augmentation part -23.1379125 magnetization
Broyden mixing:
rms(total) = 0.43374E-02 rms(broyden)= 0.43367E-02
rms(prec ) = 0.77228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
3.3649 2.4445 1.9634 1.9634 1.1936 1.1936 0.7922 0.7922 0.5335 0.5335
0.4557 0.3602 0.3193 0.3142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47896.85909147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1100.82664031
PAW double counting = 70050.74721555 -67873.97556835
entropy T*S EENTRO = 0.00879635
eigenvalues EBANDS = -2452.76638448
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.08355369 eV
energy without entropy = -614.09235004 energy(sigma->0) = -614.08648580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2195: real time 0.2194
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.4239: real time 2.4375
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1180: real time 0.1241
MIXING: cpu time 0.0142: real time 0.0143
--------------------------------------------
LOOP: cpu time 2.8050: real time 2.8246
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1379087E-02 (-0.2643863E-04)
number of electron 525.9999770 magnetization
augmentation part -23.1377642 magnetization
Broyden mixing:
rms(total) = 0.29454E-02 rms(broyden)= 0.29451E-02
rms(prec ) = 0.51339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1976
3.7378 2.3906 2.2198 2.2198 1.2033 1.2033 0.8842 0.8842 0.7538 0.5550
0.4653 0.4521 0.3607 0.3187 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47899.23358782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1100.81145261
PAW double counting = 70050.16054982 -67873.37969348
entropy T*S EENTRO = 0.00816057
eigenvalues EBANDS = -2450.41702827
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.08493277 eV
energy without entropy = -614.09309334 energy(sigma->0) = -614.08765296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2213: real time 0.2212
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 2.3926: real time 2.4064
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1244
MIXING: cpu time 0.0146: real time 0.0146
--------------------------------------------
LOOP: cpu time 2.7742: real time 2.7966
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1639762E-02 (-0.1552878E-04)
number of electron 525.9999771 magnetization
augmentation part -23.1377558 magnetization
Broyden mixing:
rms(total) = 0.21842E-02 rms(broyden)= 0.21839E-02
rms(prec ) = 0.36835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2304
4.3232 2.4047 2.4047 2.2930 1.3694 1.1144 1.1144 0.8238 0.8238 0.5569
0.5569 0.4529 0.4529 0.3603 0.3194 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47901.13252802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1100.80583061
PAW double counting = 70057.37908492 -67880.58937205
entropy T*S EENTRO = 0.00809371
eigenvalues EBANDS = -2448.53413950
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.08657253 eV
energy without entropy = -614.09466624 energy(sigma->0) = -614.08927044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2183
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.2109: real time 2.2254
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1172: real time 0.1235
MIXING: cpu time 0.0160: real time 0.0160
--------------------------------------------
LOOP: cpu time 2.5919: real time 2.6126
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1219079E-02 (-0.1007195E-04)
number of electron 525.9999771 magnetization
augmentation part -23.1377065 magnetization
Broyden mixing:
rms(total) = 0.15462E-02 rms(broyden)= 0.15460E-02
rms(prec ) = 0.23443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
5.0889 2.5740 2.5740 1.8963 1.8963 1.1997 1.1997 0.8413 0.8413 0.7385
0.5703 0.4879 0.4600 0.3605 0.4253 0.3191 0.3145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47902.40743429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1100.80452844
PAW double counting = 70061.38890394 -67884.59610687
entropy T*S EENTRO = 0.00818044
eigenvalues EBANDS = -2447.26492541
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.08779161 eV
energy without entropy = -614.09597206 energy(sigma->0) = -614.09051843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.2207: real time 0.2206
SETDIJ: cpu time 0.0286: real time 0.0287
EDDAV: cpu time 2.0697: real time 2.0837
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1159: real time 0.1231
MIXING: cpu time 0.0164: real time 0.0164
--------------------------------------------
LOOP: cpu time 2.4522: real time 2.4737
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.8208374E-03 (-0.5535401E-05)
number of electron 525.9999771 magnetization
augmentation part -23.1376566 magnetization
Broyden mixing:
rms(total) = 0.11138E-02 rms(broyden)= 0.11137E-02
rms(prec ) = 0.15820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
5.8620 2.7832 2.4627 2.0753 2.0753 1.2287 1.2287 0.8904 0.8904 0.7579
0.6471 0.5822 0.4830 0.4597 0.3605 0.4124 0.3191 0.3143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47903.13241500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1100.80530469
PAW double counting = 70060.94951578 -67884.15799643
entropy T*S EENTRO = 0.00821030
eigenvalues EBANDS = -2446.53874144
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.08861245 eV
energy without entropy = -614.09682275 energy(sigma->0) = -614.09134922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.2199: real time 0.2199
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.9812: real time 1.9948
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1167: real time 0.1236
MIXING: cpu time 0.0175: real time 0.0175
--------------------------------------------
LOOP: cpu time 2.3648: real time 2.3852
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4762900E-03 (-0.2078396E-05)
number of electron 525.9999771 magnetization
augmentation part -23.1376620 magnetization
Broyden mixing:
rms(total) = 0.67975E-03 rms(broyden)= 0.67968E-03
rms(prec ) = 0.10146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3823
6.8990 2.9068 2.2909 2.2909 2.2950 1.1923 1.1923 1.0502 1.0502 0.8256
0.8256 0.5690 0.5266 0.4837 0.4549 0.3605 0.4158 0.3191 0.3144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47903.49105859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1100.80638154
PAW double counting = 70058.99243103 -67882.20196266
entropy T*S EENTRO = 0.00824253
eigenvalues EBANDS = -2446.17847853
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.08908874 eV
energy without entropy = -614.09733127 energy(sigma->0) = -614.09183625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.2188: real time 0.2187
SETDIJ: cpu time 0.0289: real time 0.0289
EDDAV: cpu time 1.9648: real time 1.9783
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1165: real time 0.1232
MIXING: cpu time 0.0181: real time 0.0181
--------------------------------------------
LOOP: cpu time 2.3482: real time 2.3682
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3756434E-03 (-0.1122754E-05)
number of electron 525.9999771 magnetization
augmentation part -23.1377163 magnetization
Broyden mixing:
rms(total) = 0.39763E-03 rms(broyden)= 0.39760E-03
rms(prec ) = 0.61040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3978
7.3229 3.0807 2.2571 2.2571 2.2501 1.3336 1.2531 1.2531 1.0741 0.8490
0.8490 0.7266 0.5960 0.5135 0.4783 0.4539 0.3604 0.4131 0.3191 0.3144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47903.71144624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1100.80769249
PAW double counting = 70057.67202860 -67880.88169587
entropy T*S EENTRO = 0.00820288
eigenvalues EBANDS = -2445.95698029
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.08946438 eV
energy without entropy = -614.09766726 energy(sigma->0) = -614.09219868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.2185: real time 0.2185
SETDIJ: cpu time 0.0289: real time 0.0289
EDDAV: cpu time 1.8362: real time 1.8501
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1231
MIXING: cpu time 0.0190: real time 0.0190
--------------------------------------------
LOOP: cpu time 2.2194: real time 2.2404
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1808445E-03 (-0.4587055E-06)
number of electron 525.9999771 magnetization
augmentation part -23.1377486 magnetization
Broyden mixing:
rms(total) = 0.30399E-03 rms(broyden)= 0.30396E-03
rms(prec ) = 0.44706E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4180
7.6083 3.2594 2.4312 2.2494 2.2494 1.7731 1.2292 1.2292 1.0906 0.9115
0.9115 0.8133 0.5759 0.5759 0.5415 0.4611 0.4611 0.3605 0.4124 0.3144
0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47903.78097364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1100.80833995
PAW double counting = 70058.29216098 -67881.50214977
entropy T*S EENTRO = 0.00820586
eigenvalues EBANDS = -2445.88666773
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.08964523 eV
energy without entropy = -614.09785109 energy(sigma->0) = -614.09238052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.2185: real time 0.2185
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.9078: real time 1.9208
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1168: real time 0.1238
MIXING: cpu time 0.0199: real time 0.0199
--------------------------------------------
LOOP: cpu time 2.2926: real time 2.3126
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1230936E-03 (-0.4588733E-06)
number of electron 525.9999771 magnetization
augmentation part -23.1377578 magnetization
Broyden mixing:
rms(total) = 0.18702E-03 rms(broyden)= 0.18701E-03
rms(prec ) = 0.27847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
7.9631 3.6706 2.5789 2.5789 2.5289 1.5697 1.5697 1.1991 1.1991 1.0445
0.8612 0.8612 0.7685 0.6021 0.3605 0.3191 0.3144 0.5325 0.5072 0.4124
0.4688 0.4573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47903.82644852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1100.80852812
PAW double counting = 70058.37589734 -67881.58635831
entropy T*S EENTRO = 0.00825552
eigenvalues EBANDS = -2445.84070525
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.08976832 eV
energy without entropy = -614.09802384 energy(sigma->0) = -614.09252016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.8192: real time 1.8326
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1239
MIXING: cpu time 0.0209: real time 0.0209
--------------------------------------------
LOOP: cpu time 2.2036: real time 2.2244
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.6898722E-04 (-0.3250508E-06)
number of electron 525.9999771 magnetization
augmentation part -23.1377558 magnetization
Broyden mixing:
rms(total) = 0.11663E-03 rms(broyden)= 0.11663E-03
rms(prec ) = 0.16998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4949
8.1694 4.2150 2.6824 2.4275 2.4275 1.7310 1.7310 1.2679 1.2679 1.1240
0.8972 0.8972 0.7896 0.7896 0.3191 0.3144 0.3605 0.5861 0.5518 0.4126
0.4935 0.4733 0.4551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47903.86592346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1100.80839717
PAW double counting = 70057.30188737 -67880.51270050
entropy T*S EENTRO = 0.00824398
eigenvalues EBANDS = -2445.80106656
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.08983731 eV
energy without entropy = -614.09808129 energy(sigma->0) = -614.09258530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2169
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7844: real time 1.7992
DOS: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.1161: real time 0.1234
MIXING: cpu time 0.0219: real time 0.0218
--------------------------------------------
LOOP: cpu time 2.1688: real time 2.1907
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1554232E-04 (-0.1235851E-06)
number of electron 525.9999771 magnetization
augmentation part -23.1377595 magnetization
Broyden mixing:
rms(total) = 0.91964E-04 rms(broyden)= 0.91959E-04
rms(prec ) = 0.12820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4879
8.2279 4.4569 2.8177 2.4992 2.0192 2.0192 1.8683 1.2745 1.2745 1.2041
0.9400 0.9400 0.7987 0.7987 0.3191 0.3144 0.3605 0.5974 0.5974 0.5400
0.4127 0.5034 0.4564 0.4683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47903.88421752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1100.80836971
PAW double counting = 70057.12373935 -67880.33453107
entropy T*S EENTRO = 0.00825109
eigenvalues EBANDS = -2445.78284401
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.08985285 eV
energy without entropy = -614.09810394 energy(sigma->0) = -614.09260322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.6753: real time 1.6891
DOS: cpu time 0.0003: real time 0.0003
--------------------------------------------
LOOP: cpu time 1.9216: real time 1.9353
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5982918E-05 (-0.4764349E-07)
number of electron 525.9999771 magnetization
augmentation part -23.1377595 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65177691
Ewald energy TEWEN = 33451.02659657
-Hartree energ DENC = -47903.89515458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1100.80830663
PAW double counting = 70057.36359318 -67880.57426441
entropy T*S EENTRO = 0.00823874
eigenvalues EBANDS = -2445.77208415
atomic energy EATOM = 15084.90974555
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.08985883 eV
energy without entropy = -614.09809758 energy(sigma->0) = -614.09260508
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5417 2 -88.2223 3 -87.9364 4 -88.6542 5 -88.5610
6 -88.2370 7 -88.2578 8 -88.7167 9 -88.8025 10 -88.2368
11 -87.9389 12 -88.7293 13 -88.3343 14 -88.2258 15 -88.2926
16 -88.7497 17 -88.9233 18 -88.2374 19 -87.9597 20 -88.7851
21 -88.5964 22 -88.2502 23 -88.2557 24 -88.8060 25 -88.7074
26 -88.2148 27 -87.9491 28 -88.6361 29 -88.4073 30 -88.2674
31 -88.2934 32 -88.8036 33 -88.4967 34 -88.2257 35 -87.9251
36 -88.6485 37 -88.0233 38 -88.2639 39 -88.2533 40 -88.7444
41 -88.5673 42 -88.2442 43 -87.9546 44 -88.7104 45 -88.2960
46 -88.2380 47 -88.2227 48 -88.5653 49 -88.5941 50 -88.2435
51 -87.9580 52 -88.7452 53 -88.1394 54 -88.2838 55 -88.3600
56 -88.5407 57 -88.5120 58 -88.2275 59 -87.9279 60 -88.6181
61 -88.2872 62 -88.2861 63 -88.2511 64 -88.5417 65 -88.5672
66 -88.2496 67 -87.9332 68 -88.7165 69 -88.5795 70 -88.2843
71 -88.2588 72 -88.4957 73 -88.8035 74 -88.2605 75 -87.9403
76 -88.7680 77 -88.3375 78 -88.2591 79 -88.2917 80 -88.8276
81 -88.9480 82 -88.3291 83 -87.9610 84 -89.1567 85 -88.6131
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1237
FORLOC: cpu time 0.2395: real time 0.2395
FORNL : cpu time 0.4200: real time 0.4225
STRESS: cpu time 1.2806: real time 1.2848
FORCOR: cpu time 0.4577: real time 0.4576
FORHAR: cpu time 0.2794: real time 0.2794
MIXING: cpu time 0.0230: real time 0.0230
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 42456.33389 43951.28265-52956.70607 27.87600 -65.42200 -52.16569
Hartree 45842.96793 46432.32694-44371.34576 -4.59818 -27.40691 9.18302
E(xc) -1692.62285 -1694.33876 -1692.39504 -0.43028 0.18167 0.22669
Local -94944.57695-97075.41898 90725.92599 -20.59176 86.95602 26.68289
n-local 5163.83843 5286.44491 5109.66603 10.28944 -6.01129 -11.01248
augment -575.88394 -598.22023 -593.53459 -1.11462 1.68393 4.70158
Kinetic 3666.82616 3743.36799 3809.17001 -4.33932 1.74855 -3.90793
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 40.5344684 169.0962975 154.4323339 7.0912846 -8.2700380 -26.2919108
in kB 13.1928094 55.0360052 50.2633048 2.3080102 -2.6916607 -8.5572645
external PRESSURE = 39.4973731 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.792E+00 -.393E+01 -.120E+03 0.909E-12 -.835E-13 0.102E-11 -.765E+00 0.393E+01 0.120E+03 0.154E-03 0.369E-03 -.240E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97363 2.05587 12.29177 -0.201224 -1.255110 0.256873
2.88020 1.92013 8.39306 -0.097760 0.043511 -0.091646
0.96007 1.92013 7.02047 -0.011618 -0.075340 0.003696
2.89195 1.89378 13.57319 -0.147189 -0.155721 0.478733
0.96093 15.35915 11.02547 -0.030050 -0.014467 0.844027
2.88020 0.00000 9.74976 -0.190806 -0.052047 -0.896914
0.96007 0.00000 5.64686 -0.016423 0.000503 -0.041650
1.99523 0.02041 14.53852 -0.212027 -0.388257 0.473264
0.97697 5.75682 12.42480 0.092719 0.099054 0.308747
2.88020 5.76040 8.39306 -0.031458 -0.009315 -0.062976
0.96007 5.76040 7.02047 -0.008032 0.016190 0.011032
2.95059 5.72627 13.72619 -0.670165 -0.339456 -0.019565
0.96537 3.88492 11.04908 -0.045906 0.933086 -0.662404
2.88020 3.84027 9.74976 0.025279 0.004332 -0.740588
0.96007 3.84027 5.64686 0.049075 -0.000605 0.044620
3.83204 3.76601 14.44492 -0.302692 0.176492 0.628109
0.97368 9.59598 12.42552 0.081737 0.017634 0.227006
2.88020 9.60067 8.39306 -0.032911 -0.012296 -0.058144
0.96007 9.60067 7.02047 -0.002806 0.073529 0.042782
2.94859 9.61637 13.72644 -0.645174 0.412033 0.043755
0.96749 7.67811 11.09701 -0.076861 -0.058572 0.054378
2.88020 7.68054 9.74976 -0.074582 0.040316 -0.542711
0.96007 7.68054 5.64686 -0.030599 -0.007075 -0.091062
3.85244 7.67189 14.34382 -0.901118 -0.002935 0.625888
0.97004 13.30023 12.30608 -0.311441 1.200606 0.037381
2.88020 13.44094 8.39306 -0.106912 -0.022359 -0.083523
0.96007 13.44094 7.02047 -0.030919 -0.001068 0.069913
2.89469 13.47736 13.56684 -0.129668 0.237809 0.755187
0.96553 11.47209 11.05335 -0.095690 -0.875307 -0.546477
2.88020 11.52081 9.74976 0.050133 0.012456 -0.774157
0.96007 11.52081 5.64686 0.029122 -0.006680 0.019546
3.83319 11.58519 14.44289 -0.313592 0.125027 0.494480
4.79421 1.73232 12.27171 0.204850 1.869642 0.692955
6.72047 1.92013 8.39306 0.120252 0.042532 -0.096855
4.80034 1.92013 7.02047 0.013384 0.037569 0.079303
6.70848 1.89545 13.59963 0.129802 0.031120 0.234910
4.79896 0.00376 10.99548 0.000386 0.106959 -2.356057
6.72047 0.00000 9.74976 0.188397 -0.045779 -0.837983
4.80034 0.00000 5.64686 -0.000376 -0.004962 -0.067146
7.66160 0.03268 14.53795 0.452772 -0.119357 0.553636
4.80321 5.72257 12.28760 0.296389 0.078028 -0.219915
6.72047 5.76040 8.39306 0.027540 -0.015424 -0.059281
4.80034 5.76040 7.02047 0.010245 0.004088 0.028669
6.69800 5.76208 13.72683 0.876118 1.393551 -0.996762
4.80115 3.77461 11.01832 -0.020766 -0.522499 0.480151
6.72047 3.84027 9.74976 0.014219 0.024529 -0.710375
4.80034 3.84027 5.64686 -0.017086 0.008815 -0.080540
6.05572 3.87904 14.51272 -0.409713 -1.787489 1.442623
4.79992 9.64970 12.28575 0.273197 -0.097189 -0.336955
6.72047 9.60067 8.39306 0.030957 -0.009719 -0.058358
4.80034 9.60067 7.02047 0.006428 0.035110 0.038274
6.69056 9.65263 13.72071 0.903901 1.727277 -0.785141
4.80009 7.68333 11.01728 -0.025646 0.050814 0.074295
6.72047 7.68054 9.74976 0.127415 0.059635 -0.478277
4.80034 7.68054 5.64686 0.001570 0.001416 0.098920
5.99782 7.77359 14.44952 0.423062 -1.557729 1.541452
4.80403 13.64428 12.26968 0.260936 -2.033321 0.693093
6.72047 13.44094 8.39306 0.119901 -0.024535 -0.084475
4.80034 13.44094 7.02047 -0.000928 -0.067286 0.084522
6.73606 13.51619 13.60926 0.385693 1.541220 -0.567119
4.80130 11.59306 11.01768 -0.028733 0.616780 0.494251
6.72047 11.52081 9.74976 0.000695 -0.034353 -0.733775
4.80034 11.52081 5.64686 -0.004012 -0.006620 -0.087737
6.06115 11.69774 14.51352 -0.467573 -1.820943 1.647454
8.62530 2.05539 12.29735 0.070839 -1.243012 0.245174
10.56074 1.92013 8.39306 -0.050340 0.039840 -0.127764
8.64061 1.92013 7.02047 -0.005922 -0.076697 0.011791
10.54563 1.90239 13.60168 -0.011157 -0.566191 0.157393
8.64271 15.35886 11.02747 0.124633 0.004912 0.828630
10.56074 0.00000 9.74976 -0.180668 -0.088137 -0.813914
8.64061 0.00000 5.64686 -0.008848 -0.002731 -0.038466
9.96549 15.25323 14.56638 -1.106362 1.959380 1.597987
8.65611 5.75704 12.42534 0.079506 0.097838 0.327385
10.56074 5.76040 8.39306 0.026868 -0.028996 -0.088520
8.64061 5.76040 7.02047 0.010171 0.026713 0.013853
10.63507 5.71994 13.72328 -0.801462 -0.476257 -0.147126
8.63839 3.88477 11.05084 0.054243 0.903964 -0.663287
10.56074 3.84027 9.74976 -0.060572 0.047652 -0.667358
8.64061 3.84027 5.64686 -0.011458 0.004791 0.049050
11.51388 3.75969 14.45154 -0.197500 0.314325 0.628796
8.65486 9.59532 12.42579 -0.022800 0.042188 0.201632
10.56074 9.60067 8.39306 0.075693 -0.131687 -0.130031
8.64061 9.60067 7.02047 0.009873 0.069843 0.041224
10.63394 9.59223 13.72643 -1.064437 -0.645368 0.215648
8.64605 7.67797 11.09708 0.072123 -0.061281 0.062204
10.56074 7.68054 9.74976 -0.174010 0.080249 -0.492786
8.64061 7.68054 5.64686 0.026356 -0.004835 -0.088887
11.53452 7.65352 14.34051 -1.005420 0.069240 0.868368
8.64478 13.29952 12.30784 0.168976 1.171304 0.008071
10.56074 13.44094 8.39306 -0.014433 0.129375 -0.104335
8.64061 13.44094 7.02047 0.021887 -0.002792 0.068987
10.57607 13.41042 13.62386 -1.247532 0.610116 0.332054
8.64215 11.47179 11.05380 0.029551 -0.878664 -0.554524
10.56074 11.52081 9.74976 -0.341824 -0.024555 -0.614816
8.64061 11.52081 5.64686 -0.030818 -0.000922 0.011694
11.51756 11.53179 14.47492 -13.046056 -2.364664 26.166176
12.47262 1.76998 12.28218 0.188065 1.416746 0.803292
14.40101 1.92013 8.39306 0.045357 0.049241 -0.126129
12.48088 1.92013 7.02047 0.011663 0.058147 0.090323
14.41505 1.90464 13.60981 0.009058 -0.351058 -0.004196
12.47803 15.36060 11.01383 -0.019055 -0.357841 -1.890847
14.40101 0.00000 9.74976 0.143564 -0.089825 -0.739133
12.48088 0.00000 5.64686 -0.004129 0.001606 -0.094335
15.06116 15.26739 14.57895 1.189934 2.207217 1.640797
12.48431 5.72162 12.28354 0.272702 -0.055795 0.072545
14.40101 5.76040 8.39306 -0.026056 -0.024348 -0.083993
12.48088 5.76040 7.02047 0.005533 -0.016690 0.044666
14.37711 5.75584 13.72396 1.012686 1.185743 -1.092558
12.48093 3.78421 11.01830 0.040374 -0.582218 0.206564
14.40101 3.84027 9.74976 0.066365 0.047305 -0.658118
12.48088 3.84027 5.64686 -0.013674 0.016565 -0.072931
13.73204 3.87422 14.51178 -0.462436 -1.664214 1.472810
12.48029 9.63257 12.28297 1.059790 -8.569898 -2.206396
14.40101 9.60067 8.39306 -0.088249 -0.113576 -0.107506
12.48088 9.60067 7.02047 0.007020 -0.035533 0.079566
14.36608 9.63033 13.72022 1.162607 1.071173 -1.108584
12.48074 7.67882 11.01491 0.023553 0.103377 -0.277337
14.40101 7.68054 9.74976 0.213764 0.066983 -0.429718
12.48088 7.68054 5.64686 0.005093 0.006254 0.039819
13.67910 7.75603 14.44639 0.395278 -1.494478 1.666012
12.48246 13.58810 12.30548 1.857254 14.104184 -3.730885
14.40101 13.44094 8.39306 0.018593 0.115404 -0.105160
12.48088 13.44094 7.02047 0.005328 -0.047184 0.123186
14.41081 13.45168 13.66111 0.735486 1.179134 -1.871718
12.48156 11.57503 11.02188 2.251421 -1.147264 -21.560962
14.40101 11.52081 9.74976 0.413017 -0.047129 -0.517414
12.48088 11.52081 5.64686 -0.011063 -0.000552 -0.144423
13.73247 11.64602 14.53809 3.613738 -2.066229 6.680157
12.28203 11.70956 12.86660 4.984603 -3.538034 -3.837055
-----------------------------------------------------------------------------------
total drift: 0.027863 0.000320 0.018323
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -614.0898588347 eV
energy without entropy= -614.0980975772 energy(sigma->0) = -614.09260508
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2503: real time 0.2502
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1951: real time 0.1951
FEWALD: cpu time 0.0144: real time 0.0144
ORTHCH: cpu time 0.4459: real time 0.4514
LOOP+: cpu time 85.4626: real time 86.0772
----------------------------------------- Iteration 2( 1) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0289: real time 0.0289
EDDAV: cpu time 2.6056: real time 2.6195
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1171: real time 0.1241
MIXING: cpu time 0.0070: real time 0.0070
--------------------------------------------
LOOP: cpu time 2.9780: real time 2.9988
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1000294E+02 (-0.2234784E+03)
number of electron 525.9999784 magnetization
augmentation part -22.0937365 magnetization
free energy = -0.604086912943E+03 energy without entropy= -0.604255688968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
POTLOK: cpu time 0.2150: real time 0.2148
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.5733: real time 2.5866
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1163: real time 0.1231
MIXING: cpu time 0.0070: real time 0.0070
--------------------------------------------
LOOP: cpu time 2.9412: real time 2.9612
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1967918E+02 (-0.2074066E+02)
number of electron 525.9999785 magnetization
augmentation part -22.7957576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8219
0.8219
free energy = -0.623766095154E+03 energy without entropy= -0.623728975909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
POTLOK: cpu time 0.2127: real time 0.2126
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6261: real time 2.6397
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1167: real time 0.1242
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 2.9922: real time 3.0131
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1186134E+00 (-0.1498148E+01)
number of electron 525.9999771 magnetization
augmentation part -22.8317109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5983
0.5983 0.5983
free energy = -0.623647481756E+03 energy without entropy= -0.623818206661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
POTLOK: cpu time 0.2152: real time 0.2151
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6451: real time 2.6585
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1238
MIXING: cpu time 0.0077: real time 0.0077
--------------------------------------------
LOOP: cpu time 3.0139: real time 3.0346
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.4229631E+00 (-0.3611755E+00)
number of electron 525.9999782 magnetization
augmentation part -22.8506812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7962
0.9536 0.9536 0.4814
free energy = -0.623224518625E+03 energy without entropy= -0.623256778308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
POTLOK: cpu time 0.2163: real time 0.2163
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6278: real time 2.6419
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1241
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 2.9979: real time 3.0198
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.2986540E-01 (-0.7737766E-01)
number of electron 525.9999778 magnetization
augmentation part -22.8532995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1303
1.6626 1.6626 0.8204 0.3758
free energy = -0.623194653224E+03 energy without entropy= -0.623287401323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
POTLOK: cpu time 0.2155: real time 0.2154
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6624: real time 2.6762
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1236
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 3.0320: real time 3.0531
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.4426302E-01 (-0.5078079E-01)
number of electron 525.9999781 magnetization
augmentation part -22.8357665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
2.3496 1.2354 0.3793 0.8664 0.6933
free energy = -0.623150390204E+03 energy without entropy= -0.623203389661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
POTLOK: cpu time 0.2168: real time 0.2167
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7391: real time 2.7525
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1171: real time 0.1236
MIXING: cpu time 0.0100: real time 0.0100
--------------------------------------------
LOOP: cpu time 3.1123: real time 3.1322
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.2997776E-01 (-0.6430478E-01)
number of electron 525.9999780 magnetization
augmentation part -22.8285479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0095
2.4179 1.0358 0.9074 0.9074 0.3674 0.4213
free energy = -0.623120412443E+03 energy without entropy= -0.623188321759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
POTLOK: cpu time 0.2185: real time 0.2185
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6971: real time 2.7105
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1228
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 3.0703: real time 3.0904
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2337061E-01 (-0.1207558E-01)
number of electron 525.9999780 magnetization
augmentation part -22.8301786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9137
2.3704 1.0602 0.9145 0.9145 0.4291 0.3537 0.3537
free energy = -0.623097041829E+03 energy without entropy= -0.623170539284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.7657: real time 2.7796
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1168: real time 0.1244
MIXING: cpu time 0.0098: real time 0.0098
--------------------------------------------
LOOP: cpu time 3.1391: real time 3.1605
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.6635175E-03 (-0.3069815E-02)
number of electron 525.9999780 magnetization
augmentation part -22.8333984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8844
2.3142 1.0691 0.9655 0.9655 0.4883 0.4883 0.3734 0.4111
free energy = -0.623096378311E+03 energy without entropy= -0.623169148125E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6067: real time 2.6213
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1163: real time 0.1247
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 2.9804: real time 3.0033
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.9095227E-03 (-0.4205949E-03)
number of electron 525.9999780 magnetization
augmentation part -22.8350203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0022
2.2749 1.4552 1.4552 1.0013 0.8297 0.8297 0.4210 0.3765 0.3765
free energy = -0.623095468789E+03 energy without entropy= -0.623166182787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
POTLOK: cpu time 0.2192: real time 0.2192
SETDIJ: cpu time 0.0291: real time 0.0291
EDDAV: cpu time 2.6782: real time 2.6925
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1244
MIXING: cpu time 0.0109: real time 0.0109
--------------------------------------------
LOOP: cpu time 3.0544: real time 3.0770
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1488259E-03 (-0.5804024E-03)
number of electron 525.9999780 magnetization
augmentation part -22.8366741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0153
2.5804 1.5809 1.5809 0.8855 0.8855 0.9252 0.5204 0.4645 0.3795 0.3505
free energy = -0.623095617615E+03 energy without entropy= -0.623169914371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
POTLOK: cpu time 0.2168: real time 0.2167
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.7153: real time 2.7303
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1161: real time 0.1235
MIXING: cpu time 0.0115: real time 0.0115
--------------------------------------------
LOOP: cpu time 3.0892: real time 3.1115
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.2160972E-03 (-0.4105351E-03)
number of electron 525.9999780 magnetization
augmentation part -22.8367139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9816
2.6060 1.5821 1.5821 0.9780 0.8995 0.8995 0.6345 0.4964 0.4070 0.3807
0.3317
free energy = -0.623095401517E+03 energy without entropy= -0.623167738944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2178
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6791: real time 2.6929
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1234
MIXING: cpu time 0.0120: real time 0.0120
--------------------------------------------
LOOP: cpu time 3.0549: real time 3.0755
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.3584447E-04 (-0.7698272E-04)
number of electron 525.9999780 magnetization
augmentation part -22.8365860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9492
2.5523 1.8444 1.2808 1.0780 0.9215 0.9215 0.6369 0.6369 0.4078 0.4078
0.3657 0.3368
free energy = -0.623095365673E+03 energy without entropy= -0.623167150794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2177
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5340: real time 2.5492
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1240
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 2.9101: real time 2.9330
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2411329E-04 (-0.1378641E-04)
number of electron 525.9999780 magnetization
augmentation part -22.8365651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9923
2.3838 2.3838 1.2735 1.2735 1.0662 1.0662 0.7371 0.7371 0.4529 0.4529
0.3727 0.3661 0.3340
free energy = -0.623095389786E+03 energy without entropy= -0.623167073509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
POTLOK: cpu time 0.2209: real time 0.2208
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.1091: real time 2.1225
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1167: real time 0.1233
MIXING: cpu time 0.0135: real time 0.0135
--------------------------------------------
LOOP: cpu time 2.4896: real time 2.5095
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.9394380E-04 (-0.4490891E-05)
number of electron 525.9999780 magnetization
augmentation part -22.8365617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0535
2.6410 2.6410 1.5796 1.5796 1.0091 1.0091 0.8061 0.8061 0.7077 0.4738
0.4241 0.3774 0.3629 0.3321
free energy = -0.623095483730E+03 energy without entropy= -0.623167451763E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.1229: real time 2.1368
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1233
MIXING: cpu time 0.0141: real time 0.0141
--------------------------------------------
LOOP: cpu time 2.5001: real time 2.5216
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1240332E-03 (-0.3553467E-05)
number of electron 525.9999780 magnetization
augmentation part -22.8364294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0386
2.5471 2.5471 1.6234 1.6234 1.1305 0.9379 0.9379 0.8098 0.8098 0.6421
0.4580 0.4381 0.3755 0.3671 0.3312
free energy = -0.623095607763E+03 energy without entropy= -0.623167371035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2180
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.8179: real time 1.8316
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1168: real time 0.1238
MIXING: cpu time 0.0148: real time 0.0148
--------------------------------------------
LOOP: cpu time 2.1972: real time 2.2179
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.4916099E-04 (-0.8367396E-06)
number of electron 525.9999780 magnetization
augmentation part -22.8364149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0371
2.5764 2.3857 1.5075 1.5075 1.4249 1.1557 1.1557 0.8137 0.8137 0.6434
0.6434 0.4619 0.4303 0.3778 0.3650 0.3315
free energy = -0.623095656924E+03 energy without entropy= -0.623167506886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
POTLOK: cpu time 0.2213: real time 0.2213
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 1.8055: real time 1.8198
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1159: real time 0.1234
MIXING: cpu time 0.0158: real time 0.0158
--------------------------------------------
LOOP: cpu time 2.1881: real time 2.2098
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.5660722E-04 (-0.4874443E-06)
number of electron 525.9999780 magnetization
augmentation part -22.8363924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0872
2.9256 2.3295 1.8973 1.6222 1.6222 1.1952 1.1952 0.8216 0.8216 0.7931
0.6823 0.6099 0.4616 0.4318 0.3769 0.3652 0.3315
free energy = -0.623095713531E+03 energy without entropy= -0.623167500897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
POTLOK: cpu time 0.2163: real time 0.2162
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.9256: real time 1.9396
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1232
MIXING: cpu time 0.0165: real time 0.0165
--------------------------------------------
LOOP: cpu time 2.3038: real time 2.3247
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9242393E-04 (-0.7675330E-06)
number of electron 525.9999780 magnetization
augmentation part -22.8363809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1009
3.0352 2.2355 2.2355 1.6892 1.6892 1.1693 1.1693 0.8657 0.8657 0.9096
0.7114 0.7114 0.5630 0.4608 0.4324 0.3770 0.3652 0.3315
free energy = -0.623095805955E+03 energy without entropy= -0.623167644084E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 1.8186: real time 1.8323
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1231
MIXING: cpu time 0.0172: real time 0.0172
--------------------------------------------
LOOP: cpu time 2.1991: real time 2.2196
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.4435481E-04 (-0.2752598E-06)
number of electron 525.9999780 magnetization
augmentation part -22.8363637 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1085
3.0955 2.3372 2.3372 1.7124 1.7124 1.1862 1.1862 1.1391 0.8324 0.8324
0.8562 0.6618 0.6618 0.5452 0.4599 0.4328 0.3770 0.3652 0.3315
free energy = -0.623095850310E+03 energy without entropy= -0.623167686898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
POTLOK: cpu time 0.2213: real time 0.2212
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7878: real time 1.8013
DOS: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.1163: real time 0.1236
MIXING: cpu time 0.0187: real time 0.0187
--------------------------------------------
LOOP: cpu time 2.1735: real time 2.1941
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3593846E-04 (-0.2106065E-06)
number of electron 525.9999780 magnetization
augmentation part -22.8363546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2070
4.2656 2.6193 2.0476 2.0476 1.7614 1.7614 1.2346 1.2346 0.8714 0.8714
0.9026 0.7286 0.7286 0.5844 0.3315 0.3652 0.3770 0.4325 0.4602 0.5145
free energy = -0.623095886249E+03 energy without entropy= -0.623167717771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
POTLOK: cpu time 0.2184: real time 0.2184
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 1.8552: real time 1.8689
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1238
MIXING: cpu time 0.0191: real time 0.0191
--------------------------------------------
LOOP: cpu time 2.2389: real time 2.2597
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3747435E-04 (-0.3687952E-06)
number of electron 525.9999780 magnetization
augmentation part -22.8363411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2429
5.1335 2.7179 2.0480 2.0480 1.7653 1.7653 1.2571 1.2571 0.9581 0.9581
0.8609 0.8609 0.7040 0.7040 0.5853 0.3315 0.3652 0.3770 0.4323 0.4610
0.5097
free energy = -0.623095923723E+03 energy without entropy= -0.623167749815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2178
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.6944: real time 1.7086
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 1.9415: real time 1.9556
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.8745417E-05 (-0.7264266E-07)
number of electron 525.9999780 magnetization
augmentation part -22.8363411 magnetization
free energy = -0.623095932468E+03 energy without entropy= -0.623167765591E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5684 2 -88.2202 3 -87.9656 4 -88.6158 5 -88.5594
6 -88.2286 7 -88.3410 8 -88.6232 9 -88.7877 10 -88.2307
11 -87.9523 12 -88.7652 13 -88.3480 14 -88.2378 15 -88.2950
16 -88.7632 17 -88.8147 18 -88.2602 19 -88.0156 20 -88.7859
21 -88.5987 22 -88.2424 23 -88.3256 24 -88.8731 25 -88.5739
26 -88.2278 27 -88.0181 28 -88.6519 29 -88.5525 30 -88.3205
31 -88.3041 32 -88.7973 33 -88.5117 34 -88.2272 35 -87.9354
36 -88.5726 37 -88.0640 38 -88.2445 39 -88.2523 40 -88.5743
41 -88.5744 42 -88.2418 43 -87.9568 44 -88.7060 45 -88.2609
46 -88.2577 47 -88.2628 48 -88.5753 49 -88.5625 50 -88.2563
51 -87.9659 52 -88.7079 53 -88.1410 54 -88.2497 55 -88.3679
56 -88.5469 57 -88.5524 58 -88.2327 59 -87.9448 60 -88.5776
61 -88.3416 62 -88.3533 63 -88.2498 64 -88.5145 65 -88.5687
66 -88.2608 67 -87.9436 68 -88.6854 69 -88.5392 70 -88.4376
71 -88.2945 72 -88.4158 73 -88.7735 74 -88.2625 75 -87.9372
76 -88.8099 77 -88.3467 78 -88.2684 79 -88.2920 80 -88.8223
81 -88.7625 82 -88.3561 83 -87.9676 84 -88.9488 85 -88.5687
86 -88.3770 87 -88.2963 88 -88.9842 89 -88.4855 90 -88.3787
91 -87.9840 92 -88.7091 93 -88.5484 94 -88.5653 95 -88.3143
96 -89.5778 97 -88.7754 98 -88.2905 99 -87.9274 100 -88.6350
101 -88.6853 102 -88.4943 103 -88.2744 104 -88.4062 105 -88.6628
106 -88.2862 107 -87.9492 108 -88.7784 109 -88.3257 110 -88.2838
111 -88.2308 112 -88.6466 113 -89.0558 114 -88.4565 115 -87.9897
116 -88.9854 117 -88.2456 118 -88.4209 119 -88.3639 120 -88.8021
121 -89.1553 122 -88.4487 123 -87.9967 124 -88.7676 125 -89.1360
126 -88.6226 127 -88.2009 128 -88.6576 129-106.6107
E-fermi : 0.7190 XC(G=0): -5.6716 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.0884 2.00000
3 -21.0450 2.00000
4 -21.0262 2.00000
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177 -2.0881 2.00000
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180 -2.0200 2.00000
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182 -1.9717 2.00000
183 -1.9358 2.00000
184 -1.9190 2.00000
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199 -1.4559 2.00000
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202 -1.3537 2.00000
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205 -1.2427 2.00000
206 -1.2157 2.00000
207 -1.1805 2.00000
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209 -1.1480 2.00000
210 -1.1307 2.00000
211 -1.1283 2.00000
212 -1.1034 2.00000
213 -1.0383 2.00000
214 -1.0108 2.00000
215 -0.9741 2.00000
216 -0.9582 2.00000
217 -0.9311 2.00000
218 -0.8847 2.00000
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220 -0.8008 2.00000
221 -0.7910 2.00000
222 -0.7722 2.00000
223 -0.6822 2.00000
224 -0.6569 2.00000
225 -0.5622 2.00000
226 -0.4864 2.00000
227 -0.4591 2.00000
228 -0.3870 2.00000
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230 -0.3434 2.00000
231 -0.3044 2.00000
232 -0.2586 2.00000
233 -0.2340 2.00000
234 -0.1700 2.00000
235 -0.1399 2.00000
236 -0.1247 2.00000
237 -0.0825 2.00000
238 -0.0246 2.00000
239 0.0683 2.00004
240 0.0751 2.00005
241 0.0963 2.00010
242 0.1063 2.00013
243 0.1699 2.00072
244 0.2011 2.00154
245 0.2469 2.00422
246 0.2985 2.01133
247 0.3113 2.01409
248 0.3547 2.02723
249 0.3591 2.02891
250 0.3868 2.04056
251 0.3994 2.04633
252 0.4414 2.06441
253 0.4799 2.07064
254 0.4944 2.06726
255 0.5117 2.05705
256 0.5219 2.04716
257 0.5303 2.03647
258 0.5671 1.95797
259 0.5804 1.91484
260 0.6019 1.82695
261 0.6162 1.75521
262 0.6294 1.68013
263 0.6993 1.16613
264 0.7389 0.83265
265 0.7985 0.38268
266 0.8427 0.14353
267 0.9008 -0.02586
268 0.9531 -0.06993
269 1.0275 -0.05146
270 1.0775 -0.02944
271 1.2574 -0.00094
272 1.2806 -0.00052
273 1.3418 -0.00010
274 1.3760 -0.00003
275 1.3847 -0.00003
276 1.4376 -0.00000
277 1.4522 -0.00000
278 1.5129 -0.00000
279 1.5553 -0.00000
280 1.5632 -0.00000
281 1.5768 -0.00000
282 1.6379 -0.00000
283 1.6609 -0.00000
284 1.7271 -0.00000
285 1.7641 -0.00000
286 1.8150 -0.00000
287 1.8406 -0.00000
288 1.8597 -0.00000
289 1.9518 -0.00000
290 2.0494 -0.00000
291 2.1079 -0.00000
292 2.1493 -0.00000
293 2.1721 -0.00000
294 2.2808 -0.00000
295 2.3207 -0.00000
296 2.3467 -0.00000
297 2.3703 -0.00000
298 2.4246 -0.00000
299 2.4638 -0.00000
300 2.4679 -0.00000
301 2.4927 -0.00000
302 2.5273 -0.00000
303 2.6118 -0.00000
304 2.6345 -0.00000
305 2.6579 -0.00000
306 2.6680 -0.00000
307 2.7353 -0.00000
308 2.7491 -0.00000
309 2.7665 -0.00000
310 2.8036 -0.00000
311 2.8816 -0.00000
312 2.9042 -0.00000
313 2.9704 -0.00000
314 3.0199 -0.00000
315 3.0362 -0.00000
316 3.0631 -0.00000
317 3.0830 -0.00000
318 3.1175 -0.00000
319 3.1376 -0.00000
320 3.1455 -0.00000
321 3.1718 -0.00000
322 3.2096 -0.00000
323 3.2162 -0.00000
324 3.2431 -0.00000
325 3.2538 -0.00000
326 3.2920 -0.00000
327 3.3094 -0.00000
328 3.3271 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.047 26.577 -0.002 0.002 0.000 -0.004 0.003 0.001
26.577 37.089 -0.003 0.002 0.001 -0.005 0.004 0.001
-0.002 -0.003 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.002 0.002 -0.000 4.276 -0.000 -0.001 7.972 -0.000
0.000 0.001 -0.000 -0.000 4.275 -0.000 -0.000 7.971
-0.004 -0.005 7.969 -0.001 -0.000 14.868 -0.001 -0.000
0.003 0.004 -0.001 7.972 -0.000 -0.001 14.873 -0.000
0.001 0.001 -0.000 -0.000 7.971 -0.000 -0.000 14.872
total augmentation occupancy for first ion, spin component: 1
6.314 -2.515 -0.038 0.085 -0.000 0.021 -0.035 0.001
-2.515 1.141 0.041 -0.070 -0.005 -0.020 0.025 0.001
-0.038 0.041 3.547 -0.075 0.001 -0.877 0.023 0.001
0.085 -0.070 -0.075 3.270 0.003 0.023 -0.806 -0.001
-0.000 -0.005 0.001 0.003 3.459 0.001 -0.001 -0.869
0.021 -0.020 -0.877 0.023 0.001 0.226 -0.009 -0.001
-0.035 0.025 0.023 -0.806 -0.001 -0.009 0.207 0.000
0.001 0.001 0.001 -0.001 -0.869 -0.001 0.000 0.226
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1167: real time 0.1244
FORLOC: cpu time 0.2400: real time 0.2400
FORNL : cpu time 0.4197: real time 0.4226
STRESS: cpu time 1.2813: real time 1.2848
FORCOR: cpu time 0.4580: real time 0.4578
FORHAR: cpu time 0.2792: real time 0.2792
MIXING: cpu time 0.0201: real time 0.0201
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 41879.33800 43019.45218-52546.35751 -21.30447 -4.38486 29.04154
Hartree 45147.62065 45679.24108-43928.42365 0.53169 -14.36324 4.92958
E(xc) -1687.14653 -1686.90821 -1685.15154 0.23834 -0.01469 -0.08041
Local -93612.54507-95368.85332 89885.03300 18.59693 12.92091 -37.71386
n-local 5152.19106 5224.77166 5044.03135 -5.72088 1.26962 5.31139
augment -580.41571 -597.05320 -579.05351 0.19430 -0.96249 -1.04134
Kinetic 3627.72016 3725.46471 3765.24088 1.63152 -0.03127 -0.45613
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 50.4143326 119.7666674 78.9708027 -5.8325790 -5.5660310 -0.0092395
in kB 16.4084224 38.9806225 25.7027361 -1.8983375 -1.8115838 -0.0030072
external PRESSURE = 27.0305937 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.914E+01 -.198E+02 -.140E+03 0.897E+01 0.203E+02 0.140E+03 0.162E+00 -.229E+00 0.142E+00 0.571E-04 -.347E-05 0.175E-05
-.170E+01 -.382E+01 0.157E+03 0.148E+01 0.373E+01 -.156E+03 0.935E-01 0.117E+00 -.388E+00 -.234E-03 -.987E-04 0.181E-03
-.302E+01 -.335E+01 0.247E+03 0.320E+01 0.328E+01 -.247E+03 -.138E+00 -.223E-01 0.535E+00 -.136E-03 -.129E-03 0.182E-04
-.282E+01 -.401E+01 -.258E+03 0.268E+01 0.373E+01 0.257E+03 -.556E-02 0.121E+00 0.149E+01 0.580E-04 -.229E-04 -.812E-04
-.153E+02 -.118E+02 -.371E+02 0.155E+02 0.118E+02 0.364E+02 -.153E+00 0.867E-02 0.878E+00 0.865E-04 -.116E-04 0.285E-04
0.110E+01 -.460E+01 0.603E+02 -.125E+00 0.462E+01 -.608E+02 -.179E+01 -.136E-01 -.628E+00 -.455E-04 -.547E-04 0.156E-03
-.308E+01 -.298E+01 0.327E+03 0.310E+01 0.280E+01 -.329E+03 -.131E+00 0.163E+00 0.170E+01 -.123E-03 0.443E-04 0.420E-04
-.339E+02 -.745E+01 -.334E+03 0.320E+02 0.771E+01 0.332E+03 0.249E+01 -.118E+00 0.285E+01 0.186E-04 -.659E-04 -.901E-04
-.112E+02 0.559E+01 -.166E+03 0.107E+02 -.544E+01 0.165E+03 0.894E+00 -.304E-01 0.110E+01 0.122E-04 0.422E-04 0.134E-05
-.226E+01 0.132E+01 0.155E+03 0.226E+01 -.137E+01 -.155E+03 0.161E-01 0.793E-01 -.388E+00 -.146E-03 0.416E-04 0.257E-03
-.313E+01 0.208E+01 0.246E+03 0.322E+01 -.201E+01 -.246E+03 -.115E+00 -.761E-01 0.702E+00 -.176E-03 -.607E-04 0.133E-03
0.374E+02 0.385E+01 -.268E+03 -.352E+02 -.392E+01 0.267E+03 -.215E+01 0.342E-01 0.656E+00 0.367E-04 0.246E-04 -.911E-04
-.523E+01 -.632E+01 -.426E+02 0.531E+01 0.463E+01 0.429E+02 -.110E+00 0.143E+01 -.717E-01 0.613E-05 -.965E-07 0.763E-04
-.156E+01 -.217E+01 0.573E+02 0.170E+01 0.216E+01 -.579E+02 0.731E-01 0.177E-01 -.149E+00 -.766E-04 -.231E-04 0.212E-03
-.186E+01 -.577E+00 0.324E+03 0.188E+01 0.505E+00 -.326E+03 -.491E-01 0.820E-01 0.187E+01 -.189E-03 -.118E-03 -.388E-04
0.258E+02 0.491E+01 -.327E+03 -.243E+02 -.523E+01 0.325E+03 -.208E+01 0.235E+00 0.296E+01 0.594E-04 -.918E-05 -.739E-04
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-----------------------------------------------------------------------------------------------
0.273E+01 0.611E+01 -.103E+03 -.242E-12 0.782E-13 0.682E-12 -.268E+01 -.611E+01 0.103E+03 -.228E-03 -.165E-03 0.748E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96392 1.99532 12.30416 -0.008611 0.288437 -0.240446
2.88020 1.92013 8.39306 -0.127164 0.029926 -0.138876
0.96007 1.92013 7.02047 0.033751 -0.085937 -0.011293
2.88485 1.88627 13.59628 -0.141120 -0.160047 0.535541
0.95948 15.35845 11.06619 0.039103 -0.019546 0.205538
2.88020 0.00000 9.74976 -0.807971 0.000364 -1.139350
0.96007 0.00000 5.64686 -0.111977 -0.017868 0.071807
1.98500 0.00168 14.56136 0.614400 0.144780 0.431798
0.98144 5.76160 12.43969 0.354811 0.119112 -0.242831
2.88020 5.76040 8.39306 0.017773 0.028870 -0.094966
0.96007 5.76040 7.02047 -0.031417 -0.006638 0.049159
2.91826 5.70989 13.72524 -0.030645 -0.035905 0.016918
0.96315 3.92993 11.01713 -0.029387 -0.261354 0.195467
2.88020 3.84027 9.74976 0.210540 0.004224 -0.720172
0.96007 3.84027 5.64686 -0.028047 0.009676 0.011596
3.81744 3.77452 14.47522 -0.486740 -0.085258 0.492467
0.97762 9.59683 12.43647 0.331269 -0.284384 -0.243358
2.88020 9.60067 8.39306 0.019907 -0.048329 -0.058404
0.96007 9.60067 7.02047 -0.008968 0.148205 -0.041708
2.91747 9.63625 13.72856 -0.006720 0.270580 0.008271
0.96378 7.67529 11.09964 0.068106 0.043200 0.094611
2.88020 7.68054 9.74976 -0.154349 -0.000070 -0.534658
0.96007 7.68054 5.64686 -0.049683 -0.006651 -0.011809
3.80897 7.67175 14.37402 -0.137085 -0.012442 0.408389
0.95502 13.35815 12.30789 0.498875 -0.063326 -0.436706
2.88020 13.44094 8.39306 -0.140478 -0.019229 -0.087339
0.96007 13.44094 7.02047 0.020056 0.032801 -0.007151
2.88844 13.48884 13.60327 -0.165049 0.041913 0.374058
0.96091 11.42986 11.02699 0.154628 0.209339 0.320691
2.88020 11.52081 9.74976 0.113809 0.059892 -0.820441
0.96007 11.52081 5.64686 0.030629 -0.028287 -0.011658
3.81806 11.59122 14.46674 -0.401758 -0.057196 0.440571
4.80409 1.82252 12.30514 0.024198 -0.427332 -0.218734
6.72047 1.92013 8.39306 0.137025 0.015857 -0.146850
4.80034 1.92013 7.02047 -0.004929 0.019828 0.124521
6.71475 1.89695 13.61096 0.361927 -0.599821 0.261083
4.79898 0.00892 10.88181 -0.012991 -0.049176 0.906095
6.72047 0.00000 9.74976 0.829826 -0.010502 -1.073002
4.80034 0.00000 5.64686 0.000640 -0.021731 -0.093192
7.68344 0.02692 14.56466 -0.541063 0.525494 0.522097
4.81751 5.72634 12.27699 0.074253 0.012691 0.009433
6.72047 5.76040 8.39306 -0.005352 0.064330 -0.093775
4.80034 5.76040 7.02047 -0.031107 -0.019147 -0.001156
6.74026 5.82931 13.67875 -0.216567 -1.565277 -0.114766
4.80015 3.74940 11.04148 -0.015023 0.240341 -0.046877
6.72047 3.84027 9.74976 -0.170363 0.008337 -0.684006
4.80034 3.84027 5.64686 0.005250 0.015335 -0.082130
6.03595 3.79281 14.58232 0.408003 0.886576 0.745946
4.81310 9.64501 12.26950 0.088235 -0.042642 0.074742
6.72047 9.60067 8.39306 0.010319 -0.066100 -0.080122
4.80034 9.60067 7.02047 -0.012836 0.012355 -0.026750
6.73416 9.73595 13.68283 -0.274578 -1.339397 -0.163311
4.79885 7.68578 11.02087 0.003428 0.006201 0.029623
6.72047 7.68054 9.74976 0.210520 -0.045388 -0.474050
4.80034 7.68054 5.64686 0.029811 0.017280 0.140472
6.01823 7.69844 14.52388 0.075807 1.444110 0.990625
4.81662 13.54619 12.30311 0.005604 0.575624 -0.129428
6.72047 13.44094 8.39306 0.160626 0.014234 -0.114029
4.80034 13.44094 7.02047 0.005139 -0.032475 0.095141
6.75467 13.59054 13.58190 -0.367097 -0.833738 0.433411
4.79991 11.62281 11.04153 0.004756 -0.274567 0.089179
6.72047 11.52081 9.74976 -0.086222 -0.017852 -0.805218
4.80034 11.52081 5.64686 -0.008726 -0.020742 -0.099934
6.03859 11.60989 14.59300 0.186457 1.216250 1.015291
8.62872 1.99542 12.30918 0.083046 0.241206 -0.244799
10.56074 1.92013 8.39306 -0.076440 0.085091 -0.179197
8.64061 1.92013 7.02047 -0.000279 -0.098795 -0.012237
10.54509 1.87507 13.60928 0.136242 0.373506 0.152613
8.64872 15.35909 11.06745 -0.043793 -0.032755 0.215621
10.56074 0.00000 9.74976 -0.985254 0.085417 -1.128284
8.64061 0.00000 5.64686 -0.034662 -0.007512 0.031632
9.91211 15.34776 14.64347 0.038948 0.026904 0.999275
8.65994 5.76176 12.44114 0.216697 0.118861 -0.250095
10.56074 5.76040 8.39306 0.032607 -0.053275 -0.141020
8.64061 5.76040 7.02047 0.055041 -0.010012 0.057439
10.59640 5.69696 13.71618 0.010772 -0.033170 -0.025426
8.64100 3.92838 11.01885 0.006619 -0.218973 0.177352
10.56074 3.84027 9.74976 0.122756 0.032574 -0.697644
8.64061 3.84027 5.64686 0.035708 0.013665 0.031822
11.50435 3.77486 14.48187 -0.588119 -0.206887 0.241477
8.65376 9.59735 12.43551 0.302499 -0.363970 -0.158894
10.56074 9.60067 8.39306 -0.045631 -0.154906 -0.337119
8.64061 9.60067 7.02047 0.034781 0.076935 -0.005363
10.58259 9.56110 13.73683 0.086814 1.724870 0.801947
8.64952 7.67501 11.10008 -0.131611 0.071652 0.083536
10.56074 7.68054 9.74976 -0.319647 0.114562 -0.564320
8.64061 7.68054 5.64686 -0.037458 -0.002087 -0.068321
11.48602 7.65686 14.38241 -0.377696 -0.342113 0.450380
8.65293 13.35602 12.30823 -0.005511 0.001758 -0.378370
10.56074 13.44094 8.39306 -0.090992 0.078845 -0.275743
8.64061 13.44094 7.02047 -0.004919 0.086495 0.018435
10.51589 13.43986 13.63988 1.407705 -0.928402 0.581501
8.64357 11.42940 11.02705 0.038240 0.224560 0.443093
10.56074 11.52081 9.74976 -3.615734 0.003784 -1.260153
8.64061 11.52081 5.64686 0.021846 -0.034028 0.022844
10.88818 11.41771 15.73724 1.013962 0.199431 -2.531968
12.48169 1.83833 12.32093 0.003926 0.132226 0.286808
14.40101 1.92013 8.39306 0.055273 0.102245 -0.203248
12.48088 1.92013 7.02047 0.019861 0.067698 0.115468
14.41548 1.88770 13.60961 0.115364 -0.213319 -0.072457
12.47711 15.34333 10.92261 -1.715385 18.234310 -20.468205
14.40101 0.00000 9.74976 0.979018 0.021804 -0.984712
12.48088 0.00000 5.64686 -0.011851 0.017514 -0.157284
15.11857 0.01279 14.65811 -0.125949 -0.085353 0.921698
12.49747 5.71892 12.28703 0.067309 -0.146495 -0.199344
14.40101 5.76040 8.39306 -0.055531 -0.061415 -0.162991
12.48088 5.76040 7.02047 -0.000503 0.007763 0.032155
14.42596 5.81305 13.67125 -0.228685 -1.422026 -0.180578
12.48287 3.75612 11.02826 -0.048959 0.306068 0.178985
14.40101 3.84027 9.74976 -0.072150 0.049813 -0.669540
12.48088 3.84027 5.64686 -0.008651 0.004208 -0.103533
13.70973 3.79394 14.58283 0.506349 0.688216 0.688475
12.53142 9.21914 12.17653 0.157596 3.314536 4.613619
14.40101 9.60067 8.39306 -0.025509 -0.336854 -0.455827
12.48088 9.60067 7.02047 -0.000360 0.070039 0.094282
14.42216 9.68201 13.66674 -0.149232 -0.756335 0.014726
12.48187 7.68381 11.00153 -0.248293 -6.068747 -4.356076
14.40101 7.68054 9.74976 0.380882 0.128723 -0.461270
12.48088 7.68054 5.64686 0.027232 -0.015448 0.074458
13.69817 7.68393 14.52676 0.252505 1.293865 0.953635
12.57206 14.26852 12.12550 1.476788 -19.877819 22.499177
14.40101 13.44094 8.39306 0.064194 0.206037 -0.388062
12.48088 13.44094 7.02047 0.021515 -0.190846 0.188468
14.44629 13.50856 13.57081 -1.067134 -0.002596 0.290668
12.59017 11.51969 9.98172 -7.997353 -0.144076 2.559559
14.40101 11.52081 9.74976 11.681237 0.037390 -1.900124
12.48088 11.52081 5.64686 -0.009769 -0.011885 -0.236590
13.90680 11.54634 14.86036 -0.751348 0.935845 1.377236
12.52250 11.53888 12.68149 -1.094383 2.693877 0.254367
-----------------------------------------------------------------------------------
total drift: 0.046607 0.002554 0.016853
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -623.0959324683 eV
energy without entropy= -623.1677655912 energy(sigma->0) = -623.11987684
d Force = 0.3154905E+02[-0.265E+02, 0.896E+02] d Energy = 0.9006074E+01 0.225E+02
d Force = 0.1166453E+04[ 0.848E+03, 0.148E+04] d Ewald = 0.1098478E+04 0.680E+02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2498: real time 0.2497
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -9.006074 1 .order -31.549054 -89.573352 26.475244
(g-gl).g = 0.896E+02 g.g = 0.896E+02 gl.gl = 0.000E+00
g(Force) = 0.896E+02 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.48090 (harmonic = 0.77186) maximal distance =0.60705721
next E = -633.120758 (d E = -19.03090)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1955: real time 0.1962
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4471: real time 0.4525
LOOP+: cpu time 66.3636: real time 66.8628
----------------------------------------- Iteration 3( 1) ---------------------------------------
POTLOK: cpu time 0.2163: real time 0.2163
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.4004: real time 2.4142
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1166: real time 0.1241
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7701: real time 2.7912
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4579499E+01 (-0.4290185E+02)
number of electron 525.9999873 magnetization
augmentation part -22.5701297 magnetization
free energy = -0.627675422239E+03 energy without entropy= -0.627723210171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
POTLOK: cpu time 0.2146: real time 0.2146
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5953: real time 2.6108
DOS: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.1171: real time 0.1246
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9634: real time 2.9863
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2897031E+01 (-0.3201561E+01)
number of electron 525.9999872 magnetization
augmentation part -22.7671031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
0.8815
free energy = -0.630572452906E+03 energy without entropy= -0.630571006784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
POTLOK: cpu time 0.2117: real time 0.2116
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6786: real time 2.6933
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1236
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.0429: real time 3.0650
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.5451053E-01 (-0.1948966E+00)
number of electron 525.9999867 magnetization
augmentation part -22.7714622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8549
0.8549 0.8549
free energy = -0.630517942378E+03 energy without entropy= -0.630624326967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
POTLOK: cpu time 0.2135: real time 0.2135
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7235: real time 2.7376
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1175: real time 0.1242
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 3.0924: real time 3.1131
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.5546136E-01 (-0.7551536E-01)
number of electron 525.9999872 magnetization
augmentation part -22.7735735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8932
1.1584 1.1584 0.3628
free energy = -0.630462481021E+03 energy without entropy= -0.630458942332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
POTLOK: cpu time 0.2142: real time 0.2142
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6786: real time 2.6938
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1248
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.0467: real time 3.0701
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.4711518E-01 (-0.2092451E-01)
number of electron 525.9999871 magnetization
augmentation part -22.7690566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
1.8898 1.4205 0.9559 0.3470
free energy = -0.630415365839E+03 energy without entropy= -0.630454551252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
POTLOK: cpu time 0.2118: real time 0.2117
SETDIJ: cpu time 0.0289: real time 0.0288
EDDAV: cpu time 2.5694: real time 2.5837
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1234
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 2.9357: real time 2.9570
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.8881917E-02 (-0.1462336E-01)
number of electron 525.9999871 magnetization
augmentation part -22.7659600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0831
2.2598 1.1307 1.1307 0.3483 0.5461
free energy = -0.630424247756E+03 energy without entropy= -0.630463927069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
POTLOK: cpu time 0.2121: real time 0.2121
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6418: real time 2.6556
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1168: real time 0.1243
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 3.0089: real time 3.0300
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.7492530E-02 (-0.9677988E-02)
number of electron 525.9999871 magnetization
augmentation part -22.7664043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0121
2.3723 1.1322 1.1322 0.7299 0.3530 0.3530
free energy = -0.630416755226E+03 energy without entropy= -0.630445953931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
POTLOK: cpu time 0.2119: real time 0.2119
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5711: real time 2.5850
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1166: real time 0.1252
MIXING: cpu time 0.0092: real time 0.0092
--------------------------------------------
LOOP: cpu time 2.9384: real time 2.9609
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.2005262E-02 (-0.2210629E-02)
number of electron 525.9999871 magnetization
augmentation part -22.7668558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0264
2.3999 1.2994 1.2994 0.9154 0.5777 0.3712 0.3215
free energy = -0.630414749965E+03 energy without entropy= -0.630450336568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
POTLOK: cpu time 0.2113: real time 0.2112
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.6071: real time 2.6221
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1241
MIXING: cpu time 0.0098: real time 0.0098
--------------------------------------------
LOOP: cpu time 2.9735: real time 2.9964
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2513143E-04 (-0.2982353E-03)
number of electron 525.9999871 magnetization
augmentation part -22.7670344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0701
2.4906 1.5760 1.5760 0.8732 0.8732 0.5041 0.3497 0.3179
free energy = -0.630414724833E+03 energy without entropy= -0.630446306964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
POTLOK: cpu time 0.2119: real time 0.2118
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5515: real time 2.5663
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1233
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 2.9197: real time 2.9413
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.6171507E-04 (-0.1354923E-03)
number of electron 525.9999871 magnetization
augmentation part -22.7670743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0683
2.7194 1.7441 1.5543 0.9438 0.9438 0.5890 0.4476 0.3527 0.3199
free energy = -0.630414786548E+03 energy without entropy= -0.630448203831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
POTLOK: cpu time 0.2124: real time 0.2123
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.6431: real time 2.6563
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1237
MIXING: cpu time 0.0109: real time 0.0109
--------------------------------------------
LOOP: cpu time 3.0122: real time 3.0326
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.6082139E-04 (-0.6660049E-04)
number of electron 525.9999871 magnetization
augmentation part -22.7671691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0426
2.8290 1.7047 1.5090 1.0087 1.0087 0.7383 0.5496 0.3175 0.3526 0.4079
free energy = -0.630414847370E+03 energy without entropy= -0.630449470284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
POTLOK: cpu time 0.2124: real time 0.2124
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5885: real time 2.6031
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1234
MIXING: cpu time 0.0115: real time 0.0115
--------------------------------------------
LOOP: cpu time 2.9581: real time 2.9797
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.5092956E-04 (-0.1430616E-04)
number of electron 525.9999871 magnetization
augmentation part -22.7671761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0112
2.8204 1.5619 1.5619 1.1221 1.1221 0.7879 0.6019 0.4909 0.3182 0.3533
0.3827
free energy = -0.630414898299E+03 energy without entropy= -0.630449096449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
POTLOK: cpu time 0.2126: real time 0.2125
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.0752: real time 2.0880
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1178: real time 0.1241
MIXING: cpu time 0.0123: real time 0.0123
--------------------------------------------
LOOP: cpu time 2.4474: real time 2.4664
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.3640472E-04 (-0.3251749E-05)
number of electron 525.9999871 magnetization
augmentation part -22.7671876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0194
2.7114 1.7091 1.4998 1.4998 1.0352 0.9896 0.7691 0.5583 0.3177 0.4122
0.3494 0.3820
free energy = -0.630414934704E+03 energy without entropy= -0.630449319089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
POTLOK: cpu time 0.2136: real time 0.2135
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.9258: real time 1.9389
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1239
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 2.2978: real time 2.3185
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6134588E-04 (-0.1898550E-05)
number of electron 525.9999871 magnetization
augmentation part -22.7672029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0655
2.5631 2.5631 1.6099 1.6099 1.0085 1.0085 0.8967 0.6022 0.5672 0.4160
0.3529 0.3183 0.3351
free energy = -0.630414996050E+03 energy without entropy= -0.630449249997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
POTLOK: cpu time 0.2127: real time 0.2126
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 1.9421: real time 1.9561
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1158: real time 0.1246
MIXING: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 2.3133: real time 2.3361
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8259744E-04 (-0.1405770E-05)
number of electron 525.9999871 magnetization
augmentation part -22.7672376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0578
2.6481 2.6481 1.5921 1.5921 1.0570 1.0570 0.8765 0.7880 0.6131 0.5199
0.4127 0.3528 0.3179 0.3336
free energy = -0.630415078647E+03 energy without entropy= -0.630449414744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
POTLOK: cpu time 0.2118: real time 0.2117
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 1.8223: real time 1.8364
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1167: real time 0.1233
MIXING: cpu time 0.0144: real time 0.0144
--------------------------------------------
LOOP: cpu time 2.1945: real time 2.2150
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3834692E-04 (-0.3783082E-06)
number of electron 525.9999871 magnetization
augmentation part -22.7672551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0478
2.7760 2.4677 1.5956 1.5956 1.1779 1.1779 0.8820 0.8820 0.6349 0.6002
0.5064 0.4137 0.3532 0.3180 0.3353
free energy = -0.630415116994E+03 energy without entropy= -0.630449440696E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
POTLOK: cpu time 0.2151: real time 0.2150
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 1.8343: real time 1.8490
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1232
MIXING: cpu time 0.0148: real time 0.0148
--------------------------------------------
LOOP: cpu time 2.2101: real time 2.2316
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3936577E-04 (-0.2988674E-06)
number of electron 525.9999871 magnetization
augmentation part -22.7672735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0710
2.8605 2.2406 1.6793 1.6793 1.4418 1.4418 0.8978 0.8978 0.8903 0.6276
0.5486 0.5127 0.4124 0.3530 0.3180 0.3347
free energy = -0.630415156360E+03 energy without entropy= -0.630449522401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
POTLOK: cpu time 0.2137: real time 0.2137
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 1.9247: real time 1.9385
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1235
MIXING: cpu time 0.0156: real time 0.0156
--------------------------------------------
LOOP: cpu time 2.2996: real time 2.3206
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6292767E-04 (-0.5950912E-06)
number of electron 525.9999871 magnetization
augmentation part -22.7672986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
3.0063 2.7187 2.5045 1.5922 1.5922 1.1341 1.0320 1.0320 0.9102 0.6862
0.6394 0.5314 0.4881 0.4130 0.3531 0.3180 0.3346
free energy = -0.630415219288E+03 energy without entropy= -0.630449543603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
POTLOK: cpu time 0.2148: real time 0.2148
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 1.9240: real time 1.9377
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1171: real time 0.1243
MIXING: cpu time 0.0165: real time 0.0165
--------------------------------------------
LOOP: cpu time 2.3018: real time 2.3226
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4820956E-04 (-0.5152583E-06)
number of electron 525.9999871 magnetization
augmentation part -22.7673155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1369
3.3715 2.7929 2.2318 1.6034 1.6034 1.1706 1.1706 1.0299 0.9032 0.9032
0.6651 0.5867 0.5378 0.4756 0.4129 0.3531 0.3180 0.3347
free energy = -0.630415267497E+03 energy without entropy= -0.630449590750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
POTLOK: cpu time 0.2142: real time 0.2141
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 1.7614: real time 1.7751
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1242
MIXING: cpu time 0.0171: real time 0.0171
--------------------------------------------
LOOP: cpu time 2.1383: real time 2.1599
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1542520E-04 (-0.8958797E-07)
number of electron 525.9999871 magnetization
augmentation part -22.7673180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
3.9230 2.7584 2.0085 2.0085 1.5105 1.5105 1.4323 0.9873 0.9873 0.9666
0.7932 0.6820 0.3180 0.3531 0.3347 0.4129 0.5670 0.5376 0.4779
free energy = -0.630415282922E+03 energy without entropy= -0.630449615915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
POTLOK: cpu time 0.2152: real time 0.2151
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.8160: real time 1.8307
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1232
MIXING: cpu time 0.0181: real time 0.0181
--------------------------------------------
LOOP: cpu time 2.1950: real time 2.2164
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1635329E-04 (-0.1517387E-06)
number of electron 525.9999871 magnetization
augmentation part -22.7673225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3112
6.1915 2.6424 2.6424 1.9838 1.5972 1.5972 1.3675 1.0555 1.0555 0.9056
0.9056 0.6858 0.3180 0.3531 0.3347 0.5875 0.5875 0.4129 0.5223 0.4789
free energy = -0.630415299276E+03 energy without entropy= -0.630449614710E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
POTLOK: cpu time 0.2169: real time 0.2169
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.7642: real time 1.7780
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.0105: real time 2.0243
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.8830961E-05 (-0.1003109E-06)
number of electron 525.9999871 magnetization
augmentation part -22.7673225 magnetization
free energy = -0.630415308107E+03 energy without entropy= -0.630449632722E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5602 2 -88.2225 3 -87.9496 4 -88.6416 5 -88.5606
6 -88.2289 7 -88.2812 8 -88.6707 9 -88.8005 10 -88.2346
11 -87.9435 12 -88.7469 13 -88.3435 14 -88.2353 15 -88.2941
16 -88.7531 17 -88.8909 18 -88.2476 19 -87.9801 20 -88.7939
21 -88.5989 22 -88.2444 23 -88.2872 24 -88.8406 25 -88.6533
26 -88.2217 27 -87.9685 28 -88.6455 29 -88.5205 30 -88.3103
31 -88.3023 32 -88.7947 33 -88.5064 34 -88.2258 35 -87.9268
36 -88.6212 37 -88.0377 38 -88.2467 39 -88.2515 40 -88.6599
41 -88.5648 42 -88.2423 43 -87.9535 44 -88.7084 45 -88.2811
46 -88.2503 47 -88.2329 48 -88.5530 49 -88.5848 50 -88.2494
51 -87.9570 52 -88.7323 53 -88.1330 54 -88.2642 55 -88.3658
56 -88.5504 57 -88.5311 58 -88.2302 59 -87.9293 60 -88.5991
61 -88.3257 62 -88.3317 63 -88.2386 64 -88.5295 65 -88.5708
66 -88.2589 67 -87.9408 68 -88.7051 69 -88.5533 70 -88.3269
71 -88.2746 72 -88.5151 73 -88.7943 74 -88.2608 75 -87.9381
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81 -88.8661 82 -88.3358 83 -87.9639 84 -89.1038 85 -88.5918
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91 -87.9557 92 -88.9815 93 -88.5169 94 -88.5237 95 -88.3090
96 -89.0359 97 -88.5902 98 -88.2707 99 -87.9310 100 -88.6672
101 -88.2891 102 -88.3554 103 -88.2369 104 -88.4763 105 -88.6851
106 -88.2672 107 -87.9526 108 -88.7891 109 -88.3241 110 -88.2732
111 -88.2311 112 -88.6541 113 -89.1439 114 -88.3718 115 -87.9618
116 -89.0560 117 -88.3316 118 -88.3465 119 -88.3358 120 -88.7446
121 -89.0106 122 -88.3418 123 -87.9501 124 -88.8858 125 -89.2338
126 -88.5350 127 -88.2267 128 -88.8086 129-107.3075
E-fermi : 0.7257 XC(G=0): -5.6416 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8973 2.00000
3 -21.8585 2.00000
4 -21.8524 2.00000
5 -21.8267 2.00000
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202 -1.3927 2.00000
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209 -1.1989 2.00000
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213 -1.0683 2.00000
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232 -0.3012 2.00000
233 -0.2339 2.00000
234 -0.2035 2.00000
235 -0.1620 2.00000
236 -0.1525 2.00000
237 -0.1263 2.00000
238 0.0212 2.00001
239 0.0578 2.00002
240 0.0894 2.00007
241 0.1076 2.00011
242 0.1235 2.00018
243 0.1639 2.00052
244 0.2223 2.00214
245 0.2346 2.00281
246 0.2790 2.00699
247 0.3118 2.01267
248 0.3255 2.01592
249 0.3614 2.02721
250 0.3802 2.03470
251 0.4072 2.04682
252 0.4323 2.05817
253 0.4502 2.06512
254 0.4842 2.07082
255 0.5363 2.03744
256 0.5384 2.03444
257 0.5459 2.02252
258 0.5759 1.95165
259 0.5902 1.90354
260 0.6182 1.78012
261 0.6234 1.75307
262 0.6392 1.66203
263 0.6913 1.28697
264 0.7563 0.74454
265 0.7940 0.45773
266 0.8420 0.17728
267 0.8929 0.00271
268 0.9930 -0.06764
269 1.0289 -0.05389
270 1.0701 -0.03520
271 1.2466 -0.00144
272 1.3504 -0.00009
273 1.3750 -0.00004
274 1.3929 -0.00003
275 1.4260 -0.00001
276 1.4576 -0.00000
277 1.4713 -0.00000
278 1.5142 -0.00000
279 1.5627 -0.00000
280 1.5663 -0.00000
281 1.5838 -0.00000
282 1.6499 -0.00000
283 1.6748 -0.00000
284 1.7006 -0.00000
285 1.7591 -0.00000
286 1.8020 -0.00000
287 1.8420 -0.00000
288 1.9191 -0.00000
289 2.0165 -0.00000
290 2.0705 -0.00000
291 2.0792 -0.00000
292 2.1842 -0.00000
293 2.2334 -0.00000
294 2.2853 -0.00000
295 2.3389 -0.00000
296 2.3650 -0.00000
297 2.4177 -0.00000
298 2.4344 -0.00000
299 2.4514 -0.00000
300 2.4727 -0.00000
301 2.5043 -0.00000
302 2.5940 -0.00000
303 2.6430 -0.00000
304 2.6669 -0.00000
305 2.7011 -0.00000
306 2.7222 -0.00000
307 2.7672 -0.00000
308 2.8118 -0.00000
309 2.8245 -0.00000
310 2.8729 -0.00000
311 2.9095 -0.00000
312 2.9671 -0.00000
313 3.0099 -0.00000
314 3.0575 -0.00000
315 3.0806 -0.00000
316 3.1025 -0.00000
317 3.1304 -0.00000
318 3.1409 -0.00000
319 3.1624 -0.00000
320 3.1770 -0.00000
321 3.2133 -0.00000
322 3.2516 -0.00000
323 3.2718 -0.00000
324 3.2750 -0.00000
325 3.2912 -0.00000
326 3.3011 -0.00000
327 3.3135 -0.00000
328 3.3341 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.048 26.579 -0.001 0.002 0.001 -0.002 0.003 0.001
26.579 37.092 -0.001 0.002 0.001 -0.003 0.004 0.002
-0.001 -0.001 4.275 -0.001 -0.000 7.971 -0.001 -0.000
0.002 0.002 -0.001 4.276 0.000 -0.001 7.973 0.000
0.001 0.001 -0.000 0.000 4.276 -0.000 0.000 7.972
-0.002 -0.003 7.971 -0.001 -0.000 14.871 -0.002 -0.000
0.003 0.004 -0.001 7.973 0.000 -0.002 14.876 0.000
0.001 0.002 -0.000 0.000 7.972 -0.000 0.000 14.874
total augmentation occupancy for first ion, spin component: 1
6.399 -2.560 0.140 0.032 0.022 -0.041 -0.016 -0.007
-2.560 1.161 -0.050 -0.043 -0.019 0.010 0.016 0.005
0.140 -0.050 3.611 -0.207 -0.002 -0.896 0.064 0.002
0.032 -0.043 -0.207 3.319 0.012 0.064 -0.820 -0.005
0.022 -0.019 -0.002 0.012 3.461 0.002 -0.004 -0.871
-0.041 0.010 -0.896 0.064 0.002 0.232 -0.021 -0.001
-0.016 0.016 0.064 -0.820 -0.004 -0.021 0.211 0.002
-0.007 0.005 0.002 -0.005 -0.871 -0.001 0.002 0.227
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1243
FORLOC: cpu time 0.2396: real time 0.2395
FORNL : cpu time 0.4172: real time 0.4197
STRESS: cpu time 1.2802: real time 1.2845
FORCOR: cpu time 0.4577: real time 0.4576
FORHAR: cpu time 0.2793: real time 0.2793
MIXING: cpu time 0.0191: real time 0.0191
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 42173.62768 43493.92750-52820.54654 -0.05308 -27.59111 0.25482
Hartree 45491.33959 46057.72761-44176.53653 -2.38955 -22.14950 -0.85434
E(xc) -1688.47468 -1689.19757 -1687.11655 -0.06178 -0.00619 0.01046
Local -94262.52046-96220.97661 90399.94584 1.82733 47.82026 -3.21125
n-local 5134.63378 5232.74787 5043.05922 1.23677 0.50001 1.72886
augment -575.32326 -594.79074 -578.87158 0.00896 -0.50067 -0.50659
Kinetic 3636.50558 3726.45454 3779.01924 -1.56205 2.23151 -1.75060
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 33.4400171 129.5443893 82.6048855 -0.9934045 0.3043118 -4.3286474
in kB 10.8837685 42.1629911 26.8855260 -0.3233247 0.0990448 -1.4088508
external PRESSURE = 26.6440952 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.789E+01 -.164E+02 -.141E+03 0.771E+01 0.173E+02 0.141E+03 0.817E-01 -.133E+01 0.533E+00 -.524E-05 0.289E-04 0.246E-04
-.152E+01 -.371E+01 0.157E+03 0.133E+01 0.369E+01 -.157E+03 0.865E-01 0.584E-01 -.353E+00 0.108E-04 0.457E-04 0.184E-04
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-.184E+01 -.451E+01 -.258E+03 0.178E+01 0.435E+01 0.257E+03 -.899E-01 0.222E-01 0.158E+01 -.371E-04 -.170E-05 0.150E-04
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-.219E-01 0.763E+01 0.260E+03 0.481E-03 -.751E+01 -.261E+03 0.308E-01 -.158E+00 0.825E+00 0.164E-04 -.204E-04 -.170E-04
-.910E+02 0.478E+02 -.282E+03 0.904E+02 -.490E+02 0.282E+03 0.107E+01 0.113E+01 0.447E-01 -.818E-04 -.545E-04 -.601E-04
0.149E+00 0.385E+02 -.129E+02 -.140E+00 -.388E+02 0.134E+02 -.457E-01 -.148E+01 -.184E+01 -.401E-04 0.195E-05 -.496E-05
-.162E+02 0.170E+02 0.682E+02 0.154E+02 -.170E+02 -.688E+02 0.103E+01 0.550E-01 0.120E+00 -.734E-04 0.346E-04 -.639E-04
-.517E-01 0.361E+01 0.329E+03 0.370E-01 -.385E+01 -.330E+03 0.227E-01 0.246E+00 0.167E+01 -.176E-04 0.178E-04 0.446E-04
-.466E+02 0.288E+02 -.343E+03 0.454E+02 -.286E+02 0.341E+03 0.149E+01 -.163E+00 0.335E+01 -.779E-04 -.616E-04 0.596E-05
-.392E+01 -.101E+03 -.125E+03 0.438E+01 0.105E+03 0.122E+03 -.281E+00 -.777E+01 0.790E+01 -.112E-04 0.499E-05 -.212E-04
-.131E+02 -.933E+01 0.176E+03 0.135E+02 0.995E+01 -.177E+03 -.295E+00 -.443E+00 0.858E-01 -.888E-04 -.105E-03 -.760E-04
-.696E-02 -.610E+01 0.262E+03 -.115E-01 0.604E+01 -.262E+03 0.278E-01 -.214E-01 0.993E+00 -.776E-05 -.774E-04 -.110E-05
-.555E+02 -.461E+02 -.274E+03 0.574E+02 0.478E+02 0.273E+03 -.218E+01 -.143E+01 -.315E+00 -.129E-04 0.287E-04 -.885E-04
-.173E+01 0.241E+01 0.120E+03 0.244E+01 -.322E+01 -.122E+03 -.262E+01 0.616E+00 0.154E+01 -.147E-04 -.497E-04 -.123E-03
-.493E+02 0.310E+01 0.984E+02 0.479E+02 -.307E+01 -.991E+02 0.583E+01 -.136E+00 -.163E+01 -.120E-03 -.477E-04 -.108E-03
-.240E-01 0.658E+00 0.333E+03 0.238E-01 -.629E+00 -.336E+03 -.758E-03 -.207E-01 0.253E+01 0.870E-04 -.585E-04 0.102E-03
-.924E+02 -.133E+01 -.432E+03 0.939E+02 0.160E+01 0.432E+03 -.127E+01 -.410E+00 0.342E+01 -.597E-04 -.401E-04 -.159E-03
0.348E+02 -.208E+02 -.613E+03 -.338E+02 0.223E+02 0.617E+03 -.235E+01 -.568E-01 -.468E+00 -.546E-04 -.140E-03 -.254E-03
-----------------------------------------------------------------------------------------------
0.254E+01 0.156E+01 -.107E+03 0.426E-12 -.639E-13 0.341E-12 -.252E+01 -.158E+01 0.107E+03 -.232E-03 -.147E-03 -.278E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96896 2.02676 12.29773 -0.099490 -0.466366 -0.032407
2.88020 1.92013 8.39306 -0.112368 0.036525 -0.116350
0.96007 1.92013 7.02047 0.013831 -0.085701 -0.008883
2.88854 1.89017 13.58429 -0.150366 -0.145672 0.510831
0.96023 15.35881 11.04505 -0.010009 -0.017985 0.545867
2.88020 0.00000 9.74976 -0.474797 -0.029831 -1.003816
0.96007 0.00000 5.64686 -0.050895 -0.008203 0.002702
1.99031 0.01140 14.54950 0.151931 -0.134468 0.482319
0.97912 5.75912 12.43196 0.208072 0.113917 0.057143
2.88020 5.76040 8.39306 -0.001550 0.017418 -0.083559
0.96007 5.76040 7.02047 -0.020526 0.000943 0.019387
2.93504 5.71839 13.72573 -0.355398 -0.202201 -0.019780
0.96430 3.90657 11.03372 -0.045393 0.305252 -0.211578
2.88020 3.84027 9.74976 0.114490 0.001618 -0.735737
0.96007 3.84027 5.64686 0.009903 0.009126 0.040683
3.82502 3.77010 14.45949 -0.380369 0.050654 0.564905
0.97557 9.59639 12.43079 0.183420 -0.120523 -0.016138
2.88020 9.60067 8.39306 0.003316 -0.030361 -0.059455
0.96007 9.60067 7.02047 -0.025282 0.089259 0.017355
2.93363 9.62593 13.72746 -0.326092 0.351783 0.028394
0.96571 7.67676 11.09828 -0.012759 -0.013165 0.069736
2.88020 7.68054 9.74976 -0.110880 0.022994 -0.535715
0.96007 7.68054 5.64686 -0.033072 -0.003969 -0.049232
3.83153 7.67183 14.35835 -0.510636 0.010650 0.531041
0.96282 13.32808 12.30695 0.053327 0.557385 -0.230804
2.88020 13.44094 8.39306 -0.117334 -0.017974 -0.091723
0.96007 13.44094 7.02047 -0.023028 0.023646 0.045318
2.89168 13.48288 13.58436 -0.153964 0.138907 0.580506
0.96331 11.45178 11.04067 -0.030949 -0.300435 -0.031259
2.88020 11.52081 9.74976 0.076561 0.030912 -0.848784
0.96007 11.52081 5.64686 0.033552 -0.010237 0.014644
3.82591 11.58809 14.45436 -0.352994 0.042662 0.483375
4.79896 1.77570 12.28778 0.120414 0.646801 0.128609
6.72047 1.92013 8.39306 0.127914 0.023621 -0.117816
4.80034 1.92013 7.02047 0.003332 0.033463 0.097096
6.71150 1.89617 13.60508 0.258156 -0.255730 0.256802
4.79897 0.00625 10.94082 -0.009903 -0.000833 -0.611631
6.72047 0.00000 9.74976 0.488749 -0.021760 -0.943474
4.80034 0.00000 5.64686 -0.003378 -0.011549 -0.083014
7.67210 0.02991 14.55080 -0.022287 0.160864 0.574184
4.81009 5.72438 12.28250 0.180586 0.057575 -0.116629
6.72047 5.76040 8.39306 0.007026 0.033888 -0.075670
4.80034 5.76040 7.02047 -0.012580 -0.010803 0.019581
6.71832 5.79441 13.70371 0.281179 -0.241260 -0.488298
4.80067 3.76248 11.02946 -0.020785 -0.191891 0.262374
6.72047 3.84027 9.74976 -0.075597 0.017426 -0.707620
4.80034 3.84027 5.64686 0.003227 0.008362 -0.080768
6.04621 3.83757 14.54619 0.062306 -0.301749 1.063727
4.80626 9.64744 12.27794 0.172698 -0.100371 -0.150195
6.72047 9.60067 8.39306 0.013273 -0.038580 -0.065623
4.80034 9.60067 7.02047 -0.003082 0.022386 0.017932
6.71153 9.69270 13.70249 0.255576 0.070364 -0.409698
4.79949 7.68451 11.01901 -0.013830 0.029306 0.054176
6.72047 7.68054 9.74976 0.169613 0.003981 -0.476321
4.80034 7.68054 5.64686 0.013195 0.013145 0.122888
6.00764 7.73745 14.48528 0.313217 0.057461 1.207600
4.81008 13.59711 12.28576 0.134522 -0.652385 0.136031
6.72047 13.44094 8.39306 0.136719 -0.000863 -0.102765
4.80034 13.44094 7.02047 0.005672 -0.058805 0.097142
6.74501 13.55195 13.59610 -0.027703 0.215098 0.016021
4.80063 11.60737 11.02915 -0.016700 0.227855 0.361060
6.72047 11.52081 9.74976 -0.040714 -0.033097 -0.813694
4.80034 11.52081 5.64686 -0.009457 -0.009461 -0.101936
6.05030 11.65549 14.55174 -0.081387 -0.179414 1.240400
8.62694 2.02655 12.30304 0.062141 -0.478032 -0.047985
10.56074 1.92013 8.39306 -0.049768 0.039779 -0.154154
8.64061 1.92013 7.02047 -0.010592 -0.075348 -0.003429
10.54537 1.88925 13.60533 0.094731 -0.121152 0.174008
8.64560 15.35897 11.04670 0.042693 -0.026793 0.539648
10.56074 0.00000 9.74976 -0.532906 -0.054650 -0.956114
8.64061 0.00000 5.64686 -0.015158 -0.005572 -0.007218
9.93982 15.29869 14.60345 -0.502596 0.947300 1.286430
8.65795 5.75931 12.43294 0.131612 0.116123 0.055445
10.56074 5.76040 8.39306 0.029596 -0.028345 -0.112663
8.64061 5.76040 7.02047 0.026716 0.003623 0.022051
10.61647 5.70889 13.71986 -0.428751 -0.219620 -0.099141
8.63964 3.90575 11.03546 0.044315 0.303381 -0.214485
10.56074 3.84027 9.74976 0.023980 0.054488 -0.684255
8.64061 3.84027 5.64686 0.006298 0.011029 0.045288
11.50929 3.76699 14.46613 -0.354754 0.066189 0.466770
8.65433 9.59629 12.43046 0.120434 -0.155908 0.025598
10.56074 9.60067 8.39306 -0.003051 -0.136244 -0.237757
8.64061 9.60067 7.02047 0.031723 0.064425 0.032556
10.60925 9.57726 13.73143 -0.265668 0.742076 -0.058780
8.64772 7.67655 11.09853 -0.032424 -0.002413 0.070414
10.56074 7.68054 9.74976 -0.231860 0.087982 -0.517468
8.64061 7.68054 5.64686 0.005084 -0.007564 -0.076338
11.51120 7.65512 14.36066 -0.571847 -0.094677 0.691143
8.64870 13.32669 12.30803 0.104525 0.595522 -0.231294
10.56074 13.44094 8.39306 -0.089810 0.120457 -0.201391
8.64061 13.44094 7.02047 0.011914 0.037419 0.044892
10.54713 13.42458 13.63156 0.501617 -0.698722 0.055784
8.64283 11.45140 11.04093 0.095536 -0.301794 -0.006251
10.56074 11.52081 9.74976 -2.287945 -0.046662 -1.736188
8.64061 11.52081 5.64686 -0.011076 -0.008331 0.029638
11.21489 11.47693 15.08198 -0.013190 0.647890 0.742829
12.47699 1.80285 12.30082 0.108936 0.593619 0.287520
14.40101 1.92013 8.39306 0.046686 0.052444 -0.162123
12.48088 1.92013 7.02047 0.016145 0.063924 0.101153
14.41526 1.89649 13.60972 0.042072 -0.286393 -0.017182
12.47759 15.35229 10.96996 -0.234208 5.704092 -5.680201
14.40101 0.00000 9.74976 0.514347 -0.067846 -0.867652
12.48088 0.00000 5.64686 -0.009167 -0.000301 -0.124731
15.08877 -0.04248 14.61702 0.543168 1.042218 1.266371
12.49064 5.72032 12.28522 0.175937 -0.069347 -0.039451
14.40101 5.76040 8.39306 -0.034934 -0.034181 -0.113598
12.48088 5.76040 7.02047 0.006607 -0.016514 0.036343
14.40060 5.78335 13.69861 0.371417 -0.276111 -0.583218
12.48186 3.77070 11.02309 0.000989 -0.206325 0.243094
14.40101 3.84027 9.74976 0.000528 0.066924 -0.677571
12.48088 3.84027 5.64686 -0.015449 0.014835 -0.075116
13.72131 3.83561 14.54594 0.024984 -0.329697 1.018446
12.50488 9.43375 12.23178 0.321885 -3.266776 0.005348
14.40101 9.60067 8.39306 -0.038294 -0.209341 -0.268105
12.48088 9.60067 7.02047 0.009288 -0.036297 0.079647
14.39305 9.65518 13.69450 0.431961 -0.012530 -0.633049
12.48128 7.68122 11.00847 -0.037660 -1.756803 -1.343301
14.40101 7.68054 9.74976 0.286559 0.084223 -0.456258
12.48088 7.68054 5.64686 0.007744 0.013960 0.063641
13.68827 7.72135 14.48504 0.319154 0.024613 1.303727
12.52555 13.91532 12.21893 0.178364 -3.576341 5.325594
14.40101 13.44094 8.39306 0.073117 0.181594 -0.252124
12.48088 13.44094 7.02047 0.009166 -0.083004 0.148695
14.42788 13.47903 13.61768 -0.219214 0.276887 -0.704029
12.53379 11.54842 10.52166 -1.907565 -0.195774 -0.685706
14.40101 11.52081 9.74976 4.387863 -0.105397 -2.365491
12.48088 11.52081 5.64686 -0.000975 0.008278 -0.172399
13.81630 11.59808 14.69307 0.232995 -0.146828 3.452212
12.39767 11.62748 12.77758 -1.404189 1.442735 2.722476
-----------------------------------------------------------------------------------
total drift: 0.021725 -0.020605 0.012909
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.4153081065 eV
energy without entropy= -630.4496327217 energy(sigma->0) = -630.42674964
d Force = 0.6389827E+01[-0.964E+00, 0.137E+02] d Energy = 0.7319376E+01-0.930E+00
d Force =-0.4999590E+03[-0.560E+03,-0.440E+03] d Ewald =-0.4945761E+03-0.538E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2495: real time 0.2495
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1952: real time 0.1951
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4461: real time 0.4520
LOOP+: cpu time 61.8292: real time 62.3145
----------------------------------------- Iteration 4( 1) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2167
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3489: real time 2.3623
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1239
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7189: real time 2.7396
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.6726566E-02 (-0.1883595E+00)
number of electron 525.9999874 magnetization
augmentation part -22.7639316 magnetization
free energy = -0.630422025841E+03 energy without entropy= -0.630457819824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
POTLOK: cpu time 0.2160: real time 0.2159
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6846: real time 2.6983
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1245
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0534: real time 3.0749
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1170484E-01 (-0.1372359E-01)
number of electron 525.9999874 magnetization
augmentation part -22.7607263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9437
0.9437
free energy = -0.630433730681E+03 energy without entropy= -0.630470917742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
POTLOK: cpu time 0.2163: real time 0.2162
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7533: real time 2.7668
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1168: real time 0.1240
MIXING: cpu time 0.0077: real time 0.0077
--------------------------------------------
LOOP: cpu time 3.1234: real time 3.1441
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.6846402E-03 (-0.7541319E-03)
number of electron 525.9999874 magnetization
augmentation part -22.7617708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0053
1.0053 1.0053
free energy = -0.630433046040E+03 energy without entropy= -0.630466962949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2179
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7863: real time 2.8012
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1241
MIXING: cpu time 0.0077: real time 0.0077
--------------------------------------------
LOOP: cpu time 3.1579: real time 3.1804
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.8446545E-04 (-0.3203584E-03)
number of electron 525.9999874 magnetization
augmentation part -22.7621674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0049
1.3007 1.3007 0.4133
free energy = -0.630433130506E+03 energy without entropy= -0.630472667577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
POTLOK: cpu time 0.2164: real time 0.2164
SETDIJ: cpu time 0.0285: real time 0.0286
EDDAV: cpu time 2.7149: real time 2.7284
DOS: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.1162: real time 0.1233
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.0847: real time 3.1054
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.3925582E-03 (-0.1612563E-03)
number of electron 525.9999874 magnetization
augmentation part -22.7625644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
2.5132 1.0645 1.0645 0.3363
free energy = -0.630432737948E+03 energy without entropy= -0.630468364938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2166
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6425: real time 2.6557
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1230
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 3.0130: real time 3.0332
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.8058947E-04 (-0.1088920E-03)
number of electron 525.9999874 magnetization
augmentation part -22.7628477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1118
2.5116 1.0997 1.0997 0.5262 0.3219
free energy = -0.630432818537E+03 energy without entropy= -0.630468317371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2170
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6424: real time 2.6561
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1238
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 3.0139: real time 3.0350
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.7339994E-04 (-0.4944717E-04)
number of electron 525.9999874 magnetization
augmentation part -22.7627961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
2.4799 1.2223 1.2223 0.8182 0.3280 0.3280
free energy = -0.630432745137E+03 energy without entropy= -0.630469753582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2175
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.1928: real time 2.2064
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1167: real time 0.1242
MIXING: cpu time 0.0094: real time 0.0094
--------------------------------------------
LOOP: cpu time 2.5659: real time 2.5869
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.1020963E-04 (-0.6578970E-05)
number of electron 525.9999874 magnetization
augmentation part -22.7627529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
2.6080 1.6810 1.4400 0.9669 0.5420 0.3622 0.3148
free energy = -0.630432734927E+03 energy without entropy= -0.630468968121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2171
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.9606: real time 1.9744
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.2071: real time 2.2209
eigenvalue-minimisations : 504
total energy-change (2. order) : 0.2617475E-05 (-0.2647742E-05)
number of electron 525.9999874 magnetization
augmentation part -22.7627529 magnetization
free energy = -0.630432732310E+03 energy without entropy= -0.630469173365E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5610 2 -88.2228 3 -87.9517 4 -88.6402 5 -88.5602
6 -88.2289 7 -88.2857 8 -88.6669 9 -88.8001 10 -88.2347
11 -87.9446 12 -88.7484 13 -88.3442 14 -88.2360 15 -88.2947
16 -88.7539 17 -88.8868 18 -88.2491 19 -87.9833 20 -88.7941
21 -88.5991 22 -88.2445 23 -88.2911 24 -88.8436 25 -88.6473
26 -88.2228 27 -87.9718 28 -88.6457 29 -88.5270 30 -88.3130
31 -88.3040 32 -88.7946 33 -88.5072 34 -88.2263 35 -87.9277
36 -88.6183 37 -88.0393 38 -88.2461 39 -88.2522 40 -88.6524
41 -88.5656 42 -88.2426 43 -87.9540 44 -88.7085 45 -88.2804
46 -88.2514 47 -88.2350 48 -88.5538 49 -88.5845 50 -88.2505
51 -87.9579 52 -88.7312 53 -88.1337 54 -88.2632 55 -88.3666
56 -88.5513 57 -88.5325 58 -88.2309 59 -87.9305 60 -88.5968
61 -88.3286 62 -88.3349 63 -88.2395 64 -88.5289 65 -88.5704
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1163: real time 0.1232
FORLOC: cpu time 0.2397: real time 0.2397
FORNL : cpu time 0.4172: real time 0.4198
STRESS: cpu time 1.2831: real time 1.2875
FORCOR: cpu time 0.4597: real time 0.4597
FORHAR: cpu time 0.2795: real time 0.2795
MIXING: cpu time 0.0105: real time 0.0105
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 42154.28588 43462.15989-52805.77296 -1.64776 -25.74557 2.51554
Hartree 45467.71184 46032.26364-44161.39736 -2.24721 -21.66815 -0.79853
E(xc) -1688.32296 -1688.97459 -1686.90057 -0.03940 -0.00993 0.00587
Local -94217.82107-96163.55306 90370.65092 3.16908 45.40946 -5.54223
n-local 5134.92232 5231.25265 5041.63262 0.72456 0.66491 2.09110
augment -575.55781 -594.83009 -578.59931 0.03191 -0.55096 -0.61642
Kinetic 3635.33473 3726.11304 3777.64948 -1.34632 2.14463 -1.64151
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 34.2047072 128.0832519 80.9145908 -1.3551368 0.2443899 -3.9861818
in kB 11.1326532 41.6874327 26.3353835 -0.4410582 0.0795419 -1.2973881
external PRESSURE = 26.3851565 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.282E+01 0.190E+01 -.107E+03 -.462E-12 0.142E-13 0.341E-12 -.279E+01 -.193E+01 0.106E+03 -.646E-02 0.112E-01 0.328E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96863 2.02470 12.29815 -0.092433 -0.415214 -0.048520
2.88020 1.92013 8.39306 -0.113213 0.036110 -0.117953
0.96007 1.92013 7.02047 0.015928 -0.085894 -0.009163
2.88830 1.88991 13.58508 -0.150233 -0.146078 0.512124
0.96018 15.35879 11.04644 -0.007227 -0.018459 0.524068
2.88020 0.00000 9.74976 -0.495948 -0.027576 -1.011958
0.96007 0.00000 5.64686 -0.055518 -0.009328 0.006912
1.98997 0.01076 14.55028 0.180386 -0.115206 0.480820
0.97927 5.75928 12.43247 0.216706 0.114926 0.038357
2.88020 5.76040 8.39306 0.000214 0.018595 -0.084912
0.96007 5.76040 7.02047 -0.021386 -0.000132 0.020936
2.93394 5.71784 13.72570 -0.334105 -0.192051 -0.018609
0.96423 3.90810 11.03263 -0.045078 0.264859 -0.182362
2.88020 3.84027 9.74976 0.120817 0.001819 -0.734984
0.96007 3.84027 5.64686 0.006930 0.009695 0.039231
3.82452 3.77039 14.46052 -0.387487 0.042030 0.559537
0.97571 9.59642 12.43116 0.190970 -0.132188 -0.031489
2.88020 9.60067 8.39306 0.005575 -0.031788 -0.059628
0.96007 9.60067 7.02047 -0.025100 0.091305 0.013952
2.93257 9.62661 13.72753 -0.304149 0.347160 0.026739
0.96558 7.67666 11.09836 -0.007493 -0.010116 0.071157
2.88020 7.68054 9.74976 -0.113546 0.021229 -0.535395
0.96007 7.68054 5.64686 -0.034166 -0.003723 -0.046293
3.83006 7.67182 14.35937 -0.486116 0.010362 0.523151
0.96231 13.33005 12.30701 0.079579 0.516538 -0.244602
2.88020 13.44094 8.39306 -0.118320 -0.017734 -0.092017
0.96007 13.44094 7.02047 -0.019944 0.025421 0.041853
2.89147 13.48327 13.58560 -0.154897 0.132700 0.566363
0.96315 11.45034 11.03978 -0.022320 -0.262604 0.000029
2.88020 11.52081 9.74976 0.078180 0.032438 -0.851666
0.96007 11.52081 5.64686 0.033318 -0.010667 0.013795
3.82540 11.58830 14.45517 -0.356335 0.036058 0.481333
4.79929 1.77877 12.28892 0.113859 0.569820 0.098521
6.72047 1.92013 8.39306 0.127965 0.022611 -0.119765
4.80034 1.92013 7.02047 0.002129 0.032370 0.098306
6.71171 1.89622 13.60547 0.266387 -0.277397 0.257313
4.79897 0.00642 10.93695 -0.010738 -0.005769 -0.502135
6.72047 0.00000 9.74976 0.510989 -0.020130 -0.951081
4.80034 0.00000 5.64686 -0.003084 -0.012108 -0.083734
7.67284 0.02971 14.55171 -0.055954 0.183756 0.573632
4.81058 5.72451 12.28213 0.173031 0.055318 -0.108321
6.72047 5.76040 8.39306 0.005235 0.036743 -0.077423
4.80034 5.76040 7.02047 -0.014723 -0.011590 0.018446
6.71976 5.79670 13.70207 0.244704 -0.341021 -0.458507
4.80063 3.76163 11.03024 -0.020700 -0.165178 0.243683
6.72047 3.84027 9.74976 -0.081548 0.017030 -0.706461
4.80034 3.84027 5.64686 0.004380 0.008635 -0.080754
6.04554 3.83464 14.54856 0.090671 -0.211667 1.039102
4.80671 9.64728 12.27738 0.166265 -0.098722 -0.135298
6.72047 9.60067 8.39306 0.012295 -0.040963 -0.066757
4.80034 9.60067 7.02047 -0.004165 0.021828 0.015900
6.71301 9.69553 13.70120 0.216497 -0.033508 -0.388608
4.79945 7.68459 11.01913 -0.012569 0.027797 0.052135
6.72047 7.68054 9.74976 0.172729 -0.000286 -0.475940
4.80034 7.68054 5.64686 0.014719 0.013960 0.124222
6.00833 7.73489 14.48781 0.300670 0.158739 1.188303
4.81051 13.59377 12.28689 0.125916 -0.564973 0.110068
6.72047 13.44094 8.39306 0.137972 0.000756 -0.104091
4.80034 13.44094 7.02047 0.005770 -0.057681 0.097668
6.74564 13.55448 13.59517 -0.053375 0.135823 0.048569
4.80058 11.60838 11.02996 -0.015471 0.197055 0.348667
6.72047 11.52081 9.74976 -0.043545 -0.032059 -0.816572
4.80034 11.52081 5.64686 -0.009732 -0.009889 -0.102684
6.04954 11.65251 14.55444 -0.060254 -0.076718 1.218707
8.62706 2.02451 12.30344 0.062061 -0.427740 -0.063708
10.56074 1.92013 8.39306 -0.049858 0.040634 -0.156184
8.64061 1.92013 7.02047 -0.010387 -0.075797 -0.004793
10.54535 1.88832 13.60559 0.099554 -0.088631 0.175003
8.64581 15.35898 11.04806 0.036054 -0.028407 0.518277
10.56074 0.00000 9.74976 -0.560571 -0.050840 -0.966176
8.64061 0.00000 5.64686 -0.016271 -0.006070 -0.004602
9.93800 15.30190 14.60608 -0.465118 0.880737 1.264081
8.65808 5.75947 12.43348 0.136655 0.116836 0.035607
10.56074 5.76040 8.39306 0.029738 -0.029057 -0.114690
8.64061 5.76040 7.02047 0.028991 0.002171 0.022866
10.61516 5.70811 13.71962 -0.400559 -0.205031 -0.093097
8.63973 3.90723 11.03437 0.042314 0.265456 -0.185391
10.56074 3.84027 9.74976 0.030718 0.054774 -0.685164
8.64061 3.84027 5.64686 0.007354 0.011527 0.045085
11.50897 3.76750 14.46716 -0.369714 0.047885 0.453658
8.65429 9.59636 12.43079 0.132577 -0.171871 0.012866
10.56074 9.60067 8.39306 -0.007603 -0.135970 -0.244649
8.64061 9.60067 7.02047 0.032438 0.064542 0.030203
10.60750 9.57620 13.73178 -0.225110 0.838506 -0.015125
8.64784 7.67645 11.09863 -0.041076 0.002428 0.070610
10.56074 7.68054 9.74976 -0.236882 0.088899 -0.520057
8.64061 7.68054 5.64686 0.002226 -0.007475 -0.075522
11.50955 7.65524 14.36208 -0.549473 -0.112533 0.674668
8.64898 13.32861 12.30804 0.098708 0.558431 -0.243642
10.56074 13.44094 8.39306 -0.093350 0.117966 -0.205659
8.64061 13.44094 7.02047 0.010156 0.040264 0.042378
10.54508 13.42558 13.63211 0.588963 -0.747000 0.080853
8.64288 11.44996 11.04002 0.096213 -0.264417 0.029982
10.56074 11.52081 9.74976 -2.437565 -0.044584 -1.775066
8.64061 11.52081 5.64686 -0.009242 -0.009166 0.030726
11.19348 11.47305 15.12491 0.161579 0.637976 0.328865
12.47729 1.80517 12.30214 0.102851 0.548164 0.262088
14.40101 1.92013 8.39306 0.047072 0.053953 -0.165116
12.48088 1.92013 7.02047 0.016506 0.064738 0.101230
14.41527 1.89592 13.60971 0.045023 -0.281344 -0.018061
12.47756 15.35171 10.96686 -0.274590 6.323090 -6.210710
14.40101 0.00000 9.74976 0.542989 -0.065813 -0.875271
12.48088 0.00000 5.64686 -0.009842 -0.000710 -0.126414
15.09072 -0.03886 14.61971 0.500519 0.962584 1.239467
12.49109 5.72023 12.28534 0.169253 -0.069663 -0.047730
14.40101 5.76040 8.39306 -0.035534 -0.035568 -0.116784
12.48088 5.76040 7.02047 0.006378 -0.016145 0.034970
14.40226 5.78530 13.69682 0.329294 -0.364871 -0.550658
12.48193 3.76975 11.02343 -0.002146 -0.177358 0.243602
14.40101 3.84027 9.74976 -0.004107 0.067532 -0.677679
12.48088 3.84027 5.64686 -0.014979 0.014408 -0.074833
13.72055 3.83288 14.54836 0.059312 -0.251083 0.992764
12.50662 9.41969 12.22816 0.293312 -2.876568 0.231136
14.40101 9.60067 8.39306 -0.035475 -0.216776 -0.281108
12.48088 9.60067 7.02047 0.009384 -0.034972 0.078677
14.39496 9.65694 13.69268 0.387304 -0.077752 -0.597459
12.48132 7.68139 11.00802 -0.046409 -1.955201 -1.466823
14.40101 7.68054 9.74976 0.292282 0.086861 -0.456948
12.48088 7.68054 5.64686 0.008617 0.013980 0.065839
13.68892 7.71890 14.48777 0.312924 0.117384 1.278801
12.52860 13.93846 12.21281 0.170357 -4.609796 6.087485
14.40101 13.44094 8.39306 0.075677 0.183852 -0.261697
12.48088 13.44094 7.02047 0.010192 -0.086208 0.149741
14.42908 13.48097 13.61461 -0.276238 0.242339 -0.629943
12.53749 11.54653 10.48628 -2.219431 -0.181217 0.000903
14.40101 11.52081 9.74976 4.814109 -0.102669 -2.468512
12.48088 11.52081 5.64686 -0.000511 0.008285 -0.174290
13.82223 11.59469 14.70403 0.100765 -0.042622 3.274868
12.40585 11.62167 12.77129 -1.388291 1.649655 2.490343
-----------------------------------------------------------------------------------
total drift: 0.022903 -0.020193 0.019609
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.4327323099 eV
energy without entropy= -630.4691733647 energy(sigma->0) = -630.44487933
d Force = 0.1791168E-01[-0.273E-01, 0.631E-01] d Energy = 0.1742420E-01 0.487E-03
d Force = 0.3633809E+02[ 0.360E+02, 0.367E+02] d Ewald = 0.3633581E+02 0.228E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2501: real time 0.2500
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1951: real time 0.1951
FEWALD: cpu time 0.0144: real time 0.0144
ORTHCH: cpu time 0.4497: real time 0.4551
LOOP+: cpu time 29.6978: real time 29.8990
----------------------------------------- Iteration 5( 1) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.4242: real time 2.4380
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1239
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7949: real time 2.8159
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.5001766E+00 (-0.1838807E+02)
number of electron 525.9999692 magnetization
augmentation part -22.5952700 magnetization
free energy = -0.630932911561E+03 energy without entropy= -0.630995654632E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2180
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5833: real time 2.5972
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1234
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9540: real time 2.9749
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1209407E+01 (-0.1366109E+01)
number of electron 525.9999696 magnetization
augmentation part -22.7361844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8073
0.8073
free energy = -0.632142318802E+03 energy without entropy= -0.632204484049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2177
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6730: real time 2.6865
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1242
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.0438: real time 3.0652
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1031439E+00 (-0.6468067E-01)
number of electron 525.9999696 magnetization
augmentation part -22.7452684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
1.1804 1.1804
free energy = -0.632039174865E+03 energy without entropy= -0.632086431798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7453: real time 2.7585
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1182: real time 0.1249
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.1180: real time 3.1380
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.5888480E-02 (-0.1820304E-01)
number of electron 525.9999694 magnetization
augmentation part -22.7438547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2262
1.5417 1.5417 0.5952
free energy = -0.632033286385E+03 energy without entropy= -0.632122414185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2180
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.7147: real time 2.7297
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1244
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.0866: real time 3.1095
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.3696824E-01 (-0.1522125E-01)
number of electron 525.9999696 magnetization
augmentation part -22.7435756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2083
2.3703 1.1162 0.9622 0.3845
free energy = -0.631996318142E+03 energy without entropy= -0.632029409523E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
POTLOK: cpu time 0.2159: real time 0.2159
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6017: real time 2.6166
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1165: real time 0.1238
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 2.9721: real time 2.9942
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.3982840E-02 (-0.1100362E-01)
number of electron 525.9999695 magnetization
augmentation part -22.7420546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0704
2.4305 1.0210 1.0210 0.5731 0.3067
free energy = -0.631992335303E+03 energy without entropy= -0.632055397365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
POTLOK: cpu time 0.2168: real time 0.2167
SETDIJ: cpu time 0.0288: real time 0.0287
EDDAV: cpu time 2.5833: real time 2.5981
DOS: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.1168: real time 0.1250
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 2.9552: real time 2.9782
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.2123797E-02 (-0.2906029E-02)
number of electron 525.9999695 magnetization
augmentation part -22.7430382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0677
2.4936 1.1511 1.1511 0.8658 0.3723 0.3723
free energy = -0.631990211506E+03 energy without entropy= -0.632047645116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
POTLOK: cpu time 0.2150: real time 0.2149
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5845: real time 2.5987
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1230
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 2.9542: real time 2.9753
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.9122980E-03 (-0.4127242E-03)
number of electron 525.9999695 magnetization
augmentation part -22.7436923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
2.9106 1.5149 1.5149 0.8312 0.6112 0.3452 0.4863
free energy = -0.631989299208E+03 energy without entropy= -0.632044480586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2169
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5633: real time 2.5762
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1178: real time 0.1240
MIXING: cpu time 0.0101: real time 0.0101
--------------------------------------------
LOOP: cpu time 2.9376: real time 2.9567
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2977802E-03 (-0.3690985E-03)
number of electron 525.9999695 magnetization
augmentation part -22.7439672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1431
3.0336 1.5364 1.5364 0.8795 0.8795 0.3439 0.4677 0.4677
free energy = -0.631989001428E+03 energy without entropy= -0.632043232940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2179
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6570: real time 2.6702
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1236
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 3.0310: real time 3.0514
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.2949268E-04 (-0.1808239E-03)
number of electron 525.9999695 magnetization
augmentation part -22.7438712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0767
2.8910 1.5357 1.5357 0.9640 0.9640 0.6016 0.4932 0.3394 0.3660
free energy = -0.631988971935E+03 energy without entropy= -0.632043821802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
POTLOK: cpu time 0.2168: real time 0.2167
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6372: real time 2.6524
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1166: real time 0.1243
MIXING: cpu time 0.0109: real time 0.0109
--------------------------------------------
LOOP: cpu time 3.0111: real time 3.0339
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.5815167E-04 (-0.4419776E-04)
number of electron 525.9999695 magnetization
augmentation part -22.7438388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0413
2.7612 1.5015 1.5015 1.1181 1.1181 0.7829 0.4978 0.4571 0.3438 0.3313
free energy = -0.631988913784E+03 energy without entropy= -0.632043683510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
POTLOK: cpu time 0.2151: real time 0.2151
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 2.5844: real time 2.5984
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1235
MIXING: cpu time 0.0114: real time 0.0114
--------------------------------------------
LOOP: cpu time 2.9570: real time 2.9780
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1061356E-04 (-0.9189462E-05)
number of electron 525.9999695 magnetization
augmentation part -22.7438300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0529
2.7041 1.6642 1.4286 1.4286 1.2414 0.7876 0.6976 0.5369 0.4198 0.3445
0.3288
free energy = -0.631988924397E+03 energy without entropy= -0.632043446705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2169
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.8155: real time 1.8288
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1168: real time 0.1237
MIXING: cpu time 0.0120: real time 0.0120
--------------------------------------------
LOOP: cpu time 2.1907: real time 2.2108
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2506125E-04 (-0.2013728E-05)
number of electron 525.9999695 magnetization
augmentation part -22.7438454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0845
2.7708 2.2678 1.5174 1.5174 1.0976 0.8521 0.8521 0.5609 0.4745 0.4272
0.3443 0.3315
free energy = -0.631988949458E+03 energy without entropy= -0.632043682323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
POTLOK: cpu time 0.2168: real time 0.2168
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.7561: real time 1.7693
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1236
MIXING: cpu time 0.0136: real time 0.0136
--------------------------------------------
LOOP: cpu time 2.1325: real time 2.1528
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.2770973E-04 (-0.1122531E-05)
number of electron 525.9999695 magnetization
augmentation part -22.7438538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0563
2.7573 2.3179 1.5319 1.5319 1.0800 0.9262 0.9262 0.6377 0.5169 0.4164
0.4164 0.3453 0.3276
free energy = -0.631988977168E+03 energy without entropy= -0.632043488591E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
POTLOK: cpu time 0.2187: real time 0.2187
SETDIJ: cpu time 0.0289: real time 0.0289
EDDAV: cpu time 1.6724: real time 1.6863
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1251
MIXING: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 2.0503: real time 2.0732
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1521771E-04 (-0.4860079E-06)
number of electron 525.9999695 magnetization
augmentation part -22.7438390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0444
2.6318 2.2274 1.3182 1.3182 1.4250 1.4250 0.9824 0.7835 0.5709 0.4870
0.4384 0.3446 0.3446 0.3255
free energy = -0.631988992386E+03 energy without entropy= -0.632043622432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
POTLOK: cpu time 0.2156: real time 0.2155
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.7289: real time 1.7425
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1239
MIXING: cpu time 0.0140: real time 0.0140
--------------------------------------------
LOOP: cpu time 2.1040: real time 2.1253
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1533510E-04 (-0.1727696E-06)
number of electron 525.9999695 magnetization
augmentation part -22.7438321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0812
2.4028 2.4028 2.3000 1.4531 1.4531 1.1824 0.9496 0.7906 0.7906 0.5684
0.4798 0.4318 0.3277 0.3426 0.3426
free energy = -0.631989007721E+03 energy without entropy= -0.632043625509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2177
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 1.7282: real time 1.7429
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1242
MIXING: cpu time 0.0147: real time 0.0147
--------------------------------------------
LOOP: cpu time 2.1066: real time 2.1291
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1794443E-04 (-0.1309316E-06)
number of electron 525.9999695 magnetization
augmentation part -22.7438233 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1278
2.8622 2.8622 2.2441 1.5290 1.5290 1.1315 0.9386 0.9386 0.8932 0.6219
0.5661 0.4807 0.4332 0.3273 0.3432 0.3432
free energy = -0.631989025665E+03 energy without entropy= -0.632043621833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
POTLOK: cpu time 0.2165: real time 0.2164
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7279: real time 1.7414
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1169: real time 0.1239
MIXING: cpu time 0.0157: real time 0.0156
--------------------------------------------
LOOP: cpu time 2.1065: real time 2.1269
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1861553E-04 (-0.1600250E-06)
number of electron 525.9999695 magnetization
augmentation part -22.7438131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1136
2.8179 2.8179 2.2595 1.4966 1.4966 1.1712 1.1712 0.9891 0.8368 0.8368
0.5825 0.5261 0.4809 0.4338 0.3272 0.3432 0.3432
free energy = -0.631989044281E+03 energy without entropy= -0.632043652082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 19) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.6730: real time 1.6865
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 1.9199: real time 1.9335
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.6074966E-05 (-0.5312055E-07)
number of electron 525.9999695 magnetization
augmentation part -22.7438131 magnetization
free energy = -0.631989050356E+03 energy without entropy= -0.632043665093E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5752 2 -88.2370 3 -87.9567 4 -88.6305 5 -88.6202
6 -88.2599 7 -88.3070 8 -88.6444 9 -88.7875 10 -88.2445
11 -87.9518 12 -88.7645 13 -88.3573 14 -88.2461 15 -88.3158
16 -88.7677 17 -88.8611 18 -88.2620 19 -87.9926 20 -88.7974
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CHARGE: cpu time 0.1164: real time 0.1231
FORLOC: cpu time 0.2400: real time 0.2399
FORNL : cpu time 0.4186: real time 0.4211
STRESS: cpu time 1.2830: real time 1.2876
FORCOR: cpu time 0.4581: real time 0.4580
FORHAR: cpu time 0.2789: real time 0.2788
MIXING: cpu time 0.0165: real time 0.0165
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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in kB 13.2697078 34.6170423 20.8832642 -0.3410608 1.7560889 0.1156628
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-----------------------------------------------------------------------------------------------
0.548E+01 -.444E+01 -.103E+03 0.199E-12 0.426E-13 0.568E-12 -.544E+01 0.443E+01 0.103E+03 0.475E-03 -.164E-02 -.831E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96357 2.00013 12.29736 0.031440 0.185978 -0.022285
2.88020 1.92013 8.39306 -0.129336 0.044976 -0.136438
0.96007 1.92013 7.02047 0.003785 -0.060728 -0.055029
2.88099 1.88275 13.60986 -0.038525 -0.067040 0.317157
0.95971 15.35791 11.07362 -0.003514 0.080605 0.115504
2.88020 0.00000 9.74976 -0.753076 -0.018847 -1.070246
0.96007 0.00000 5.64686 -0.049773 -0.006226 0.045516
1.99673 0.00374 14.57367 0.338307 0.072624 0.489079
0.98919 5.76480 12.43573 0.207528 0.044919 -0.174316
2.88020 5.76040 8.39306 0.004851 0.018465 -0.097626
0.96007 5.76040 7.02047 -0.008698 -0.026888 0.020873
2.91593 5.70772 13.72479 0.079140 -0.030868 0.020128
0.96203 3.92445 11.02127 0.013381 -0.110073 0.072695
2.88020 3.84027 9.74976 0.182907 -0.009506 -0.704089
0.96007 3.84027 5.64686 0.029703 0.021365 0.072281
3.80608 3.77313 14.48814 -0.195165 -0.044469 0.474783
0.98445 9.59075 12.43096 0.242205 -0.117034 -0.134720
2.88020 9.60067 8.39306 0.012141 -0.032678 -0.061914
0.96007 9.60067 7.02047 -0.035461 0.094259 0.042586
2.91599 9.64386 13.72892 0.064564 0.093840 0.019531
0.96486 7.67592 11.10175 0.030712 -0.014813 0.022432
2.88020 7.68054 9.74976 -0.132642 0.017165 -0.540181
0.96007 7.68054 5.64686 -0.034926 -0.001398 -0.070128
3.80423 7.67226 14.38539 -0.038804 0.077976 0.386631
0.96417 13.35875 12.29655 0.128975 -0.063855 -0.193784
2.88020 13.44094 8.39306 -0.136477 -0.021833 -0.105978
0.96007 13.44094 7.02047 -0.016111 0.041362 0.017011
2.88406 13.49028 13.61417 -0.059088 0.003782 0.323370
0.96168 11.43439 11.03696 -0.006260 0.099157 0.163239
2.88020 11.52081 9.74976 0.110780 0.044210 -0.798540
0.96007 11.52081 5.64686 0.030063 -0.016170 0.018086
3.80826 11.59051 14.47869 -0.185360 0.032270 0.436215
4.80531 1.81324 12.29679 0.014202 -0.172766 0.115954
6.72047 1.92013 8.39306 0.144680 0.033489 -0.135444
4.80034 1.92013 7.02047 0.012285 0.029258 0.088500
6.72398 1.88430 13.61789 0.082574 -0.061802 0.214325
4.79851 0.00672 10.90292 -0.011588 -0.031472 0.470444
6.72047 0.00000 9.74976 0.760001 -0.026202 -0.996155
4.80034 0.00000 5.64686 -0.011842 -0.009731 -0.086354
7.67274 0.03710 14.57955 -0.370935 0.069697 0.471699
4.81964 5.72732 12.27628 0.015992 0.035772 0.057035
6.72047 5.76040 8.39306 0.000569 0.038787 -0.089075
4.80034 5.76040 7.02047 -0.013482 -0.011867 0.005858
6.73494 5.78903 13.67696 -0.311944 -0.312400 0.031505
4.79962 3.75174 11.04334 -0.005370 0.168871 -0.027361
6.72047 3.84027 9.74976 -0.164997 0.016064 -0.663406
4.80034 3.84027 5.64686 -0.001185 0.014146 -0.075745
6.04737 3.81620 14.60127 0.139953 0.109522 0.761460
4.81536 9.64248 12.26975 0.023704 -0.051445 0.097928
6.72047 9.60067 8.39306 -0.003182 -0.039611 -0.063839
4.80034 9.60067 7.02047 -0.004160 0.005994 0.010942
6.72711 9.70298 13.68022 -0.249905 -0.214008 -0.053457
4.79877 7.68607 11.02178 -0.008050 -0.009541 -0.003483
6.72047 7.68054 9.74976 0.163783 -0.007537 -0.480360
4.80034 7.68054 5.64686 0.029919 0.013778 0.127602
6.02361 7.73377 14.54753 0.104540 0.116015 0.852301
4.81734 13.55867 12.29527 -0.096655 0.265118 0.021754
6.72047 13.44094 8.39306 0.146896 -0.009424 -0.112411
4.80034 13.44094 7.02047 0.014790 -0.044389 0.103775
6.74531 13.56835 13.59436 -0.001698 -0.254762 0.363321
4.79976 11.62015 11.04770 -0.007475 -0.183769 0.040178
6.72047 11.52081 9.74976 -0.076465 -0.013317 -0.726360
4.80034 11.52081 5.64686 -0.013358 -0.013456 -0.108629
6.04450 11.63977 14.61603 0.125027 0.185219 0.893406
8.63013 1.99947 12.30193 0.119802 0.169649 -0.037399
10.56074 1.92013 8.39306 -0.155297 0.087983 -0.300045
8.64061 1.92013 7.02047 -0.011604 -0.059898 -0.044400
10.54963 1.88154 13.61403 0.058430 0.093924 0.062348
8.64802 15.35777 11.07491 0.050211 0.076382 0.102809
10.56074 0.00000 9.74976 -2.034988 -0.341145 -1.602000
8.64061 0.00000 5.64686 0.009465 0.000319 0.039663
9.91203 15.35038 14.66939 0.083737 -0.345276 0.823540
8.66444 5.76506 12.43672 0.097077 0.045338 -0.171260
10.56074 5.76040 8.39306 0.015508 -0.029572 -0.201142
8.64061 5.76040 7.02047 0.023973 -0.010117 0.024395
10.59357 5.69672 13.71481 0.082697 -0.057067 -0.026507
8.64186 3.92346 11.02287 0.008044 -0.101456 0.065741
10.56074 3.84027 9.74976 0.143877 0.009433 -0.630083
8.64061 3.84027 5.64686 -0.019244 0.025988 0.065191
11.49184 3.77121 14.49017 -0.098171 -0.028463 0.431019
8.65995 9.58909 12.43239 0.159640 -0.125182 -0.052577
10.56074 9.60067 8.39306 0.053501 -0.196631 -0.337777
8.64061 9.60067 7.02047 0.034801 0.106384 0.046600
10.59221 9.60940 13.73224 0.299374 0.533190 0.346536
8.64642 7.67624 11.10202 -0.006536 -0.005042 0.021911
10.56074 7.68054 9.74976 -0.567380 0.090708 -0.698080
8.64061 7.68054 5.64686 0.021138 -0.017491 -0.093065
11.48043 7.65069 14.39595 -0.194482 0.194142 0.417035
8.65415 13.35898 12.29747 0.219308 -0.019841 -0.101329
10.56074 13.44094 8.39306 -0.116391 0.109814 -0.334675
8.64061 13.44094 7.02047 -0.021083 0.045279 0.008996
10.56430 13.39618 13.63734 -0.668068 0.457202 1.345832
8.64723 11.43391 11.03847 -0.005401 0.087837 0.144521
10.56074 11.52081 9.74976 -5.002486 0.101534 -2.358739
8.64061 11.52081 5.64686 0.002132 -0.020741 0.027318
11.13321 11.48864 15.27423 0.279673 0.246300 -0.368193
12.48274 1.83636 12.31770 0.016935 0.090607 0.077818
14.40101 1.92013 8.39306 0.168345 0.100533 -0.292581
12.48088 1.92013 7.02047 0.014632 0.040265 0.158494
14.41728 1.88185 13.60890 -0.022307 0.053006 0.039827
12.46550 0.26423 10.68655 0.378320 -1.180326 2.606740
14.40101 0.00000 9.74976 1.649770 -0.292232 -1.373864
12.48088 0.00000 5.64686 -0.013585 0.008245 -0.166341
15.11866 0.01446 14.68217 -0.054778 -0.220475 0.825252
12.49987 5.71691 12.28363 0.024198 -0.312923 0.059918
14.40101 5.76040 8.39306 -0.017853 -0.030451 -0.189481
12.48088 5.76040 7.02047 -0.001809 -0.040447 0.062539
14.42183 5.77552 13.66719 -0.348423 -0.319449 0.015577
12.48204 3.75902 11.03511 -0.011218 0.239209 0.144979
14.40101 3.84027 9.74976 -0.106820 0.027117 -0.642671
12.48088 3.84027 5.64686 -0.011767 0.017339 -0.120542
13.72075 3.81336 14.59921 0.081753 0.063536 0.766780
12.52486 9.25016 12.22685 0.110408 1.022733 2.071895
14.40101 9.60067 8.39306 -0.049715 -0.180429 -0.307031
12.48088 9.60067 7.02047 0.008905 -0.070568 0.093633
14.41783 9.65908 13.66094 -0.425176 0.193807 0.085930
12.47942 7.59675 10.94269 -0.076770 -2.162136 -1.568200
14.40101 7.68054 9.74976 0.578062 0.064182 -0.653534
12.48088 7.68054 5.64686 0.011118 0.029156 0.062369
13.70459 7.71631 14.55208 0.128804 0.065986 0.742958
12.54560 13.81041 12.45874 -0.649740 7.458014 -3.261293
14.40101 13.44094 8.39306 0.115547 0.124387 -0.315746
12.48088 13.44094 7.02047 0.020270 -0.097801 0.189020
14.42084 13.49761 13.57751 1.025856 0.058197 1.458234
12.45242 11.53272 10.37509 1.417108 -0.381697 2.535684
14.40101 11.52081 9.74976 3.659116 0.025171 -1.827707
12.48088 11.52081 5.64686 -0.000677 0.018724 -0.189700
13.84527 11.58217 14.88116 0.074857 -0.072759 1.600641
12.37109 11.67528 12.85998 -0.668511 -5.426774 0.696470
-----------------------------------------------------------------------------------
total drift: 0.040343 -0.005519 0.022323
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -631.9890503559 eV
energy without entropy= -632.0436650931 energy(sigma->0) = -632.00725527
d Force = 0.2980843E+01[-0.281E+01, 0.877E+01] d Energy = 0.1556318E+01 0.142E+01
d Force = 0.4438053E+03[ 0.426E+03, 0.462E+03] d Ewald = 0.4420686E+03 0.174E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2503: real time 0.2502
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.556318 1 .order -2.980843 -8.768382 2.806697
(g-gl).g = 0.106E+02 g.g = 0.981E+01 gl.gl = 0.896E+02
g(Force) = 0.981E+01 g(Stress)= 0.000E+00 ortho =-0.803E+00
gamma = 0.11843
trial = 0.90298
opt step = 0.52132 (harmonic = 0.68403) maximal distance =0.15796045
next E = -632.689755 (d E = -2.25702)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1951: real time 0.1950
FEWALD: cpu time 0.0141: real time 0.0141
ORTHCH: cpu time 0.4470: real time 0.4527
LOOP+: cpu time 54.1881: real time 54.6042
----------------------------------------- Iteration 6( 1) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2175
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3378: real time 2.3512
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1159: real time 0.1236
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.7081: real time 2.7290
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4817805E+00 (-0.3127362E+01)
number of electron 525.9999725 magnetization
augmentation part -22.7344561 magnetization
free energy = -0.632470824774E+03 energy without entropy= -0.632518278229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
POTLOK: cpu time 0.2135: real time 0.2135
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6200: real time 2.6335
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1232
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9860: real time 3.0065
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1553353E+00 (-0.1877829E+00)
number of electron 525.9999725 magnetization
augmentation part -22.7303630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9607
0.9607
free energy = -0.632626160115E+03 energy without entropy= -0.632665364956E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
POTLOK: cpu time 0.2126: real time 0.2126
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6998: real time 2.7138
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1235
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.0653: real time 3.0863
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1049791E-01 (-0.1001696E-01)
number of electron 525.9999724 magnetization
augmentation part -22.7326045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9484
0.9484 0.9484
free energy = -0.632615662204E+03 energy without entropy= -0.632675358675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
POTLOK: cpu time 0.2132: real time 0.2132
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.7161: real time 2.7304
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1247
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0824: real time 3.1053
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1096905E-02 (-0.3954547E-02)
number of electron 525.9999725 magnetization
augmentation part -22.7335592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9717
1.2466 1.2466 0.4219
free energy = -0.632614565298E+03 energy without entropy= -0.632646944164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
POTLOK: cpu time 0.2135: real time 0.2134
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.6598: real time 2.6743
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1234
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.0265: real time 3.0482
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.4549202E-02 (-0.1742513E-02)
number of electron 525.9999724 magnetization
augmentation part -22.7327206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
2.0462 1.2870 1.0287 0.3414
free energy = -0.632610016096E+03 energy without entropy= -0.632660727510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
POTLOK: cpu time 0.2145: real time 0.2145
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.5875: real time 2.6022
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1248
MIXING: cpu time 0.0087: real time 0.0087
--------------------------------------------
LOOP: cpu time 2.9569: real time 2.9801
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1021130E-02 (-0.1540884E-02)
number of electron 525.9999724 magnetization
augmentation part -22.7324385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0674
2.1990 1.1630 1.1630 0.4850 0.3270
free energy = -0.632611037226E+03 energy without entropy= -0.632656311398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
POTLOK: cpu time 0.2141: real time 0.2141
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.6269: real time 2.6410
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1231
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 2.9954: real time 3.0163
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.8212906E-03 (-0.4709036E-03)
number of electron 525.9999724 magnetization
augmentation part -22.7325324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0110
2.2787 1.1889 1.1889 0.6879 0.3606 0.3606
free energy = -0.632610215935E+03 energy without entropy= -0.632655053746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
POTLOK: cpu time 0.2146: real time 0.2145
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5710: real time 2.5849
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1241
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 2.9407: real time 2.9626
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.5526519E-04 (-0.9573063E-04)
number of electron 525.9999724 magnetization
augmentation part -22.7325563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0542
2.4627 1.4174 1.4174 0.8773 0.4401 0.4401 0.3242
free energy = -0.632610160670E+03 energy without entropy= -0.632656376502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
POTLOK: cpu time 0.2147: real time 0.2147
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.5924: real time 2.6067
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1169: real time 0.1244
MIXING: cpu time 0.0107: real time 0.0107
--------------------------------------------
LOOP: cpu time 2.9641: real time 2.9859
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.2806664E-04 (-0.3689793E-04)
number of electron 525.9999724 magnetization
augmentation part -22.7325434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0810
2.7181 1.5539 1.5539 0.8467 0.8467 0.4605 0.3342 0.3342
free energy = -0.632610132604E+03 energy without entropy= -0.632655646756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
POTLOK: cpu time 0.2161: real time 0.2160
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6249: real time 2.6384
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1167: real time 0.1240
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 2.9973: real time 3.0180
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.3785761E-05 (-0.1667841E-04)
number of electron 525.9999724 magnetization
augmentation part -22.7325595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0533
2.7228 1.5681 1.5681 0.9987 0.9987 0.5251 0.4378 0.3375 0.3231
free energy = -0.632610128818E+03 energy without entropy= -0.632656134328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
POTLOK: cpu time 0.2158: real time 0.2157
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 1.9776: real time 1.9913
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 2.2229: real time 2.2365
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1112930E-06 (-0.3811211E-05)
number of electron 525.9999724 magnetization
augmentation part -22.7325595 magnetization
free energy = -0.632610128929E+03 energy without entropy= -0.632656497885E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5691 2 -88.2312 3 -87.9520 4 -88.6350 5 -88.5927
6 -88.2454 7 -88.2990 8 -88.6544 9 -88.7908 10 -88.2399
11 -87.9470 12 -88.7574 13 -88.3510 14 -88.2417 15 -88.3063
16 -88.7623 17 -88.8710 18 -88.2570 19 -87.9902 20 -88.7959
21 -88.6164 22 -88.2545 23 -88.2935 24 -88.8628 25 -88.6767
26 -88.2341 27 -87.9741 28 -88.6722 29 -88.5485 30 -88.3270
31 -88.3102 32 -88.8041 33 -88.5171 34 -88.2341 35 -87.9371
36 -88.6038 37 -88.0649 38 -88.2656 39 -88.2545 40 -88.6235
41 -88.5616 42 -88.2464 43 -87.9589 44 -88.7008 45 -88.2772
46 -88.2573 47 -88.2361 48 -88.5495 49 -88.5802 50 -88.2608
51 -87.9655 52 -88.7207 53 -88.1434 54 -88.2761 55 -88.3714
56 -88.5408 57 -88.5561 58 -88.2389 59 -87.9413 60 -88.6152
61 -88.3376 62 -88.3440 63 -88.2508 64 -88.5181 65 -88.5776
66 -88.2581 67 -87.9446 68 -88.6863 69 -88.5831 70 -88.3114
71 -88.2925 72 -88.5037 73 -88.7868 74 -88.2742 75 -87.9390
76 -88.8040 77 -88.3529 78 -88.2784 79 -88.2983 80 -88.7947
81 -88.8444 82 -88.3836 83 -87.9850 84 -89.0689 85 -88.6085
86 -88.3701 87 -88.2887 88 -88.9380 89 -88.6439 90 -88.3382
91 -87.9680 92 -88.9593 93 -88.5371 94 -88.5212 95 -88.3171
96 -89.0789 97 -88.5373 98 -88.2663 99 -87.9376 100 -88.6393
101 -88.3375 102 -88.3442 103 -88.2428 104 -88.4447 105 -88.6372
106 -88.2794 107 -87.9674 108 -88.7619 109 -88.2658 110 -88.2815
111 -88.2349 112 -88.5848 113 -89.0989 114 -88.3959 115 -87.9777
116 -89.0152 117 -88.3218 118 -88.3795 119 -88.3517 120 -88.7467
121 -88.9662 122 -88.3488 123 -87.9638 124 -88.8396 125 -89.1748
126 -88.5561 127 -88.2354 128 -88.7623 129-107.1228
E-fermi : 0.7176 XC(G=0): -5.6481 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.8595 2.00000
2 -21.6807 2.00000
3 -21.6376 2.00000
4 -21.6238 2.00000
5 -21.6145 2.00000
6 -12.4013 2.00000
7 -11.4870 2.00000
8 -11.3460 2.00000
9 -11.1667 2.00000
10 -10.9563 2.00000
11 -10.9002 2.00000
12 -10.8367 2.00000
13 -10.7118 2.00000
14 -10.4413 2.00000
15 -10.3643 2.00000
16 -10.3168 2.00000
17 -10.1829 2.00000
18 -10.1158 2.00000
19 -9.9564 2.00000
20 -9.9447 2.00000
21 -9.8405 2.00000
22 -9.7368 2.00000
23 -9.6349 2.00000
24 -9.5710 2.00000
25 -9.4871 2.00000
26 -9.4743 2.00000
27 -9.3992 2.00000
28 -9.3826 2.00000
29 -9.3644 2.00000
30 -9.2372 2.00000
31 -9.1936 2.00000
32 -9.1041 2.00000
33 -9.0886 2.00000
34 -9.0308 2.00000
35 -9.0000 2.00000
36 -8.9557 2.00000
37 -8.9092 2.00000
38 -8.8550 2.00000
39 -8.8042 2.00000
40 -8.7678 2.00000
41 -8.7426 2.00000
42 -8.7411 2.00000
43 -8.6766 2.00000
44 -8.5320 2.00000
45 -8.5182 2.00000
46 -8.5012 2.00000
47 -8.4560 2.00000
48 -8.4133 2.00000
49 -8.3679 2.00000
50 -8.3081 2.00000
51 -8.2084 2.00000
52 -8.1911 2.00000
53 -8.1799 2.00000
54 -8.0177 2.00000
55 -7.8427 2.00000
56 -7.8283 2.00000
57 -7.7796 2.00000
58 -7.7704 2.00000
59 -7.7190 2.00000
60 -7.6956 2.00000
61 -7.6579 2.00000
62 -7.5710 2.00000
63 -7.4621 2.00000
64 -7.4387 2.00000
65 -7.3999 2.00000
66 -7.3386 2.00000
67 -7.2234 2.00000
68 -7.1904 2.00000
69 -7.0809 2.00000
70 -6.8422 2.00000
71 -6.8201 2.00000
72 -6.7478 2.00000
73 -6.6002 2.00000
74 -6.5603 2.00000
75 -6.4994 2.00000
76 -6.4821 2.00000
77 -6.4201 2.00000
78 -6.3907 2.00000
79 -6.3722 2.00000
80 -6.2085 2.00000
81 -6.2043 2.00000
82 -6.1700 2.00000
83 -6.1594 2.00000
84 -6.1165 2.00000
85 -6.0418 2.00000
86 -6.0350 2.00000
87 -6.0038 2.00000
88 -5.8966 2.00000
89 -5.8735 2.00000
90 -5.7632 2.00000
91 -5.7523 2.00000
92 -5.7313 2.00000
93 -5.7093 2.00000
94 -5.6812 2.00000
95 -5.6564 2.00000
96 -5.6425 2.00000
97 -5.6271 2.00000
98 -5.5499 2.00000
99 -5.4365 2.00000
100 -5.4266 2.00000
101 -5.3621 2.00000
102 -5.3359 2.00000
103 -5.2882 2.00000
104 -5.2622 2.00000
105 -5.1276 2.00000
106 -5.0251 2.00000
107 -4.9784 2.00000
108 -4.8164 2.00000
109 -4.7420 2.00000
110 -4.6033 2.00000
111 -4.5818 2.00000
112 -4.5040 2.00000
113 -4.4431 2.00000
114 -4.4268 2.00000
115 -4.3954 2.00000
116 -4.3434 2.00000
117 -4.2908 2.00000
118 -4.2238 2.00000
119 -4.1535 2.00000
120 -4.1054 2.00000
121 -4.0811 2.00000
122 -4.0223 2.00000
123 -4.0188 2.00000
124 -3.8519 2.00000
125 -3.8150 2.00000
126 -3.7509 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.048 26.579 -0.002 0.001 0.001 -0.003 0.002 0.001
26.579 37.092 -0.002 0.002 0.001 -0.004 0.003 0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1236
FORLOC: cpu time 0.2393: real time 0.2393
FORNL : cpu time 0.4165: real time 0.4190
STRESS: cpu time 1.2805: real time 1.2844
FORCOR: cpu time 0.4582: real time 0.4581
FORHAR: cpu time 0.2788: real time 0.2788
MIXING: cpu time 0.0110: real time 0.0110
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 41974.13715 43172.51971-52595.44870 -5.19128 -4.59492 13.45935
Hartree 45251.06302 45792.49198-43955.99831 -3.96612 -13.29968 2.26832
E(xc) -1687.22023 -1687.00234 -1685.24658 -0.02252 -0.23469 -0.08925
Local -93812.12206-95633.82086 89958.42905 8.68142 18.69687 -18.57741
n-local 5137.56981 5214.41158 5031.11311 0.33720 4.24881 4.05228
augment -575.98246 -594.58899 -577.10390 -0.00616 -0.14322 -0.64680
Kinetic 3626.03361 3723.89480 3769.49431 -1.02107 0.80121 -2.07928
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 37.1306166 111.5576610 68.8907557 -1.1885323 5.4743729 -1.6127874
in kB 12.0849530 36.3088258 22.4219693 -0.3868333 1.7817517 -0.5249161
external PRESSURE = 23.6052494 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.445E+01 -.196E+01 -.105E+03 0.263E-12 -.270E-12 0.114E-12 -.441E+01 0.195E+01 0.105E+03 -.656E-02 0.441E-02 0.110E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96571 2.01051 12.29769 -0.020191 -0.068253 -0.040814
2.88020 1.92013 8.39306 -0.122027 0.040834 -0.130566
0.96007 1.92013 7.02047 0.005983 -0.067345 -0.035175
2.88408 1.88577 13.59938 -0.086563 -0.099977 0.401048
0.95991 15.35828 11.06213 -0.007274 0.032456 0.292048
2.88020 0.00000 9.74976 -0.644561 -0.022644 -1.044907
0.96007 0.00000 5.64686 -0.051177 -0.006608 0.030586
1.99387 0.00671 14.56378 0.271158 -0.009985 0.489854
0.98500 5.76246 12.43435 0.209115 0.073445 -0.079995
2.88020 5.76040 8.39306 0.003688 0.018485 -0.091772
0.96007 5.76040 7.02047 -0.015583 -0.014459 0.020087
2.92354 5.71199 13.72517 -0.095107 -0.095883 0.000834
0.96296 3.91754 11.02607 -0.012539 0.043790 -0.030859
2.88020 3.84027 9.74976 0.156397 -0.004479 -0.717052
0.96007 3.84027 5.64686 0.022008 0.017823 0.059740
3.81387 3.77197 14.47646 -0.273791 -0.007040 0.510327
0.98075 9.59315 12.43104 0.215381 -0.121114 -0.088339
2.88020 9.60067 8.39306 0.011739 -0.031877 -0.060100
0.96007 9.60067 7.02047 -0.031870 0.093649 0.029963
2.92300 9.63657 13.72833 -0.090411 0.197383 0.019115
0.96516 7.67623 11.10032 0.014686 -0.012901 0.043832
2.88020 7.68054 9.74976 -0.124541 0.018278 -0.537238
0.96007 7.68054 5.64686 -0.034174 -0.002903 -0.061998
3.81515 7.67207 14.37439 -0.217656 0.047893 0.445247
0.96338 13.34662 12.30097 0.106314 0.187010 -0.225408
2.88020 13.44094 8.39306 -0.130099 -0.019281 -0.099780
0.96007 13.44094 7.02047 -0.018088 0.033296 0.029430
2.88719 13.48732 13.60209 -0.100445 0.061302 0.426599
0.96230 11.44113 11.03815 -0.012772 -0.049178 0.099021
2.88020 11.52081 9.74976 0.098781 0.039789 -0.820463
0.96007 11.52081 5.64686 0.031657 -0.014089 0.018359
3.81550 11.58958 14.46875 -0.255149 0.034804 0.455236
4.80277 1.79867 12.29346 0.054467 0.134795 0.093110
6.72047 1.92013 8.39306 0.137443 0.028702 -0.131114
4.80034 1.92013 7.02047 0.007795 0.030238 0.090738
6.71880 1.88934 13.61264 0.162279 -0.151550 0.235742
4.79870 0.00660 10.91730 -0.012363 -0.021286 0.073315
6.72047 0.00000 9.74976 0.655192 -0.024151 -0.975517
4.80034 0.00000 5.64686 -0.007329 -0.010810 -0.084127
7.67279 0.03398 14.56778 -0.235277 0.117932 0.521589
4.81581 5.72614 12.27876 0.080584 0.044462 -0.011098
6.72047 5.76040 8.39306 0.000903 0.037984 -0.083927
4.80034 5.76040 7.02047 -0.014128 -0.012365 0.011777
6.72853 5.79227 13.68757 -0.078162 -0.326859 -0.178344
4.80005 3.75592 11.03780 -0.011255 0.019900 0.093375
6.72047 3.84027 9.74976 -0.129554 0.017078 -0.681475
4.80034 3.84027 5.64686 0.001324 0.011780 -0.076352
6.04660 3.82399 14.57899 0.119591 -0.020693 0.879854
4.81170 9.64451 12.27298 0.081097 -0.071992 0.001767
6.72047 9.60067 8.39306 0.002068 -0.039829 -0.065160
4.80034 9.60067 7.02047 -0.005094 0.014230 0.013673
6.72115 9.69983 13.68909 -0.052589 -0.144088 -0.198986
4.79906 7.68544 11.02066 -0.010094 0.006031 0.018456
6.72047 7.68054 9.74976 0.167602 -0.005372 -0.477454
4.80034 7.68054 5.64686 0.024509 0.014199 0.126455
6.01716 7.73424 14.52229 0.179041 0.133219 0.997237
4.81446 13.57351 12.29173 -0.004229 -0.082558 0.044514
6.72047 13.44094 8.39306 0.144522 -0.004994 -0.108875
4.80034 13.44094 7.02047 0.009915 -0.049970 0.099911
6.74545 13.56248 13.59471 -0.027333 -0.102867 0.232551
4.80011 11.61517 11.04020 -0.010371 -0.016031 0.174860
6.72047 11.52081 9.74976 -0.064140 -0.020146 -0.763905
4.80034 11.52081 5.64686 -0.011407 -0.012857 -0.107442
6.04663 11.64515 14.59000 0.050392 0.085383 1.029196
8.62883 2.01005 12.30257 0.094946 -0.081848 -0.056281
10.56074 1.92013 8.39306 -0.121807 0.059282 -0.238517
8.64061 1.92013 7.02047 -0.007130 -0.063473 -0.027135
10.54782 1.88441 13.61046 0.087093 0.024014 0.112555
8.64708 15.35828 11.06356 0.046374 0.026401 0.282695
10.56074 0.00000 9.74976 -1.385223 -0.151294 -1.388445
8.64061 0.00000 5.64686 -0.004550 -0.000959 0.021768
9.92301 15.32989 14.64263 -0.140807 0.118608 0.980155
8.66175 5.76270 12.43535 0.116297 0.074681 -0.079946
10.56074 5.76040 8.39306 0.018194 -0.030623 -0.162108
8.64061 5.76040 7.02047 0.026857 -0.004380 0.020361
10.60270 5.70153 13.71684 -0.113967 -0.110083 -0.055029
8.64096 3.91660 11.02773 0.022249 0.048803 -0.036618
10.56074 3.84027 9.74976 0.096630 0.029408 -0.659231
8.64061 3.84027 5.64686 -0.008861 0.021676 0.059568
11.49908 3.76964 14.48044 -0.194214 0.013016 0.442111
8.65756 9.59217 12.43172 0.149700 -0.142488 -0.024994
10.56074 9.60067 8.39306 0.026862 -0.166785 -0.293088
8.64061 9.60067 7.02047 0.036971 0.085312 0.040689
10.59867 9.59536 13.73205 0.091199 0.661950 0.194795
8.64702 7.67633 11.10059 -0.021513 -0.002244 0.042588
10.56074 7.68054 9.74976 -0.424473 0.086034 -0.624793
8.64061 7.68054 5.64686 0.010478 -0.014052 -0.087190
11.49273 7.65261 14.38164 -0.331343 0.067478 0.520626
8.65196 13.34615 12.30194 0.165838 0.229430 -0.169455
10.56074 13.44094 8.39306 -0.110987 0.115580 -0.276889
8.64061 13.44094 7.02047 -0.005771 0.041547 0.026145
10.55618 13.40861 13.63513 -0.085449 -0.001910 0.811722
8.64539 11.44069 11.03912 0.039038 -0.056859 0.102385
10.56074 11.52081 9.74976 -3.785621 0.032927 -2.100449
8.64061 11.52081 5.64686 -0.002800 -0.014787 0.030970
11.15869 11.48205 15.21112 0.229851 0.404182 -0.080542
12.48044 1.82318 12.31112 0.055964 0.337629 0.158503
14.40101 1.92013 8.39306 0.128019 0.071624 -0.239003
12.48088 1.92013 7.02047 0.015330 0.050143 0.128288
14.41643 1.88780 13.60924 -0.005903 -0.077158 0.020316
12.47059 0.14859 10.80502 0.145609 -0.331408 0.813843
14.40101 0.00000 9.74976 1.186778 -0.142092 -1.222985
12.48088 0.00000 5.64686 -0.012197 0.005558 -0.146012
15.10685 -0.00808 14.65577 0.173563 0.236499 0.982864
12.49615 5.71831 12.28435 0.086124 -0.219137 0.031275
14.40101 5.76040 8.39306 -0.022076 -0.035674 -0.155623
12.48088 5.76040 7.02047 0.002160 -0.032049 0.046792
14.41356 5.77965 13.67971 -0.075023 -0.337725 -0.224317
12.48200 3.76355 11.03017 -0.008649 0.040527 0.214813
14.40101 3.84027 9.74976 -0.063697 0.045830 -0.662610
12.48088 3.84027 5.64686 -0.013529 0.017715 -0.094950
13.72067 3.82161 14.57772 0.060359 -0.056087 0.863125
12.51715 9.32182 12.22740 0.179105 -0.300043 1.358159
14.40101 9.60067 8.39306 -0.047200 -0.198351 -0.292944
12.48088 9.60067 7.02047 0.009400 -0.058871 0.086715
14.40816 9.65817 13.67436 -0.085508 0.089438 -0.205344
12.48023 7.63252 10.97030 -0.064469 -2.066091 -1.511681
14.40101 7.68054 9.74976 0.454254 0.071040 -0.571509
12.48088 7.68054 5.64686 0.010163 0.024421 0.069032
13.69797 7.71740 14.52490 0.192169 0.091490 0.962315
12.53841 13.86453 12.35479 -0.322529 4.159428 -1.072129
14.40101 13.44094 8.39306 0.103853 0.148588 -0.291813
12.48088 13.44094 7.02047 0.015329 -0.095405 0.169355
14.42433 13.49058 13.59319 0.324710 0.150646 0.534132
12.48837 11.53856 10.42209 -0.283752 -0.308204 1.669451
14.40101 11.52081 9.74976 4.165802 -0.018569 -2.082721
12.48088 11.52081 5.64686 -0.000081 0.016953 -0.183765
13.83553 11.58746 14.80629 0.076291 -0.042003 2.258363
12.38578 11.65262 12.82249 -0.902719 -2.406946 1.160436
-----------------------------------------------------------------------------------
total drift: 0.034918 -0.006606 0.011722
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -632.6101289290 eV
energy without entropy= -632.6564978852 energy(sigma->0) = -632.62558525
d Force = 0.5650328E+00[-0.562E-01, 0.119E+01] d Energy = 0.6210786E+00-0.560E-01
d Force =-0.1827026E+03[-0.185E+03,-0.180E+03] d Ewald =-0.1826041E+03-0.985E-01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2480: real time 0.2479
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1953: real time 0.1953
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4480: real time 0.4536
LOOP+: cpu time 35.6961: real time 35.9439
----------------------------------------- Iteration 7( 1) ---------------------------------------
POTLOK: cpu time 0.2160: real time 0.2160
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.4480: real time 2.4623
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1244
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.8170: real time 2.8393
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1056498E+01 (-0.9965632E+01)
number of electron 525.9999868 magnetization
augmentation part -22.6660211 magnetization
free energy = -0.633666626980E+03 energy without entropy= -0.633723423966E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2169
SETDIJ: cpu time 0.0287: real time 0.0286
EDDAV: cpu time 2.5220: real time 2.5360
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1235
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.8913: real time 2.9128
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.4218409E+00 (-0.4561023E+00)
number of electron 525.9999867 magnetization
augmentation part -22.6992245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
0.9088
free energy = -0.634088467919E+03 energy without entropy= -0.634149060653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.8051: real time 2.8182
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1174: real time 0.1249
MIXING: cpu time 0.0082: real time 0.0082
--------------------------------------------
LOOP: cpu time 3.1773: real time 3.1978
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.3690172E-02 (-0.2590669E-01)
number of electron 525.9999867 magnetization
augmentation part -22.7043611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9339
0.9339 0.9339
free energy = -0.634092158091E+03 energy without entropy= -0.634144736439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
POTLOK: cpu time 0.2186: real time 0.2186
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7696: real time 2.7831
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1167: real time 0.1235
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.1419: real time 3.1621
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.7046068E-03 (-0.2072358E-02)
number of electron 525.9999866 magnetization
augmentation part -22.7042198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
1.3714 1.3714 0.7575
free energy = -0.634091453484E+03 energy without entropy= -0.634160434059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7978: real time 2.8118
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1182: real time 0.1244
MIXING: cpu time 0.0081: real time 0.0081
--------------------------------------------
LOOP: cpu time 3.1708: real time 3.1909
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1436370E-02 (-0.1679347E-02)
number of electron 525.9999867 magnetization
augmentation part -22.7054280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
2.5072 1.0986 1.0986 0.3907
free energy = -0.634090017114E+03 energy without entropy= -0.634134406541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
POTLOK: cpu time 0.2187: real time 0.2187
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6028: real time 2.6162
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1169: real time 0.1241
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 2.9765: real time 2.9970
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2084231E-02 (-0.2196652E-02)
number of electron 525.9999866 magnetization
augmentation part -22.7056810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1196
2.4408 1.0455 1.0455 0.7515 0.3147
free energy = -0.634087932882E+03 energy without entropy= -0.634150304839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6399: real time 2.6538
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1237
MIXING: cpu time 0.0090: real time 0.0090
--------------------------------------------
LOOP: cpu time 3.0118: real time 3.0333
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.5970254E-03 (-0.8367560E-03)
number of electron 525.9999866 magnetization
augmentation part -22.7053966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0410
2.3277 1.1205 1.1205 0.9314 0.3352 0.4105
free energy = -0.634087335857E+03 energy without entropy= -0.634145483145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2172
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.5684: real time 2.5819
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1241
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 2.9408: real time 2.9620
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.2365616E-03 (-0.9721503E-04)
number of electron 525.9999866 magnetization
augmentation part -22.7051291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0130
2.4026 1.2412 1.2412 0.8457 0.3311 0.5147 0.5147
free energy = -0.634087099295E+03 energy without entropy= -0.634144202537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6028: real time 2.6167
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1237
MIXING: cpu time 0.0098: real time 0.0098
--------------------------------------------
LOOP: cpu time 2.9755: real time 2.9968
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.4603446E-04 (-0.2646676E-04)
number of electron 525.9999866 magnetization
augmentation part -22.7050026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
2.8076 1.5400 1.5400 0.8177 0.8177 0.7251 0.3296 0.4394
free energy = -0.634087053261E+03 energy without entropy= -0.634144026950E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5838: real time 2.5972
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1233
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 2.9571: real time 2.9775
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.6047361E-05 (-0.1920113E-04)
number of electron 525.9999866 magnetization
augmentation part -22.7048532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1052
2.7694 1.5801 1.5801 0.9476 0.9476 0.8774 0.3298 0.4895 0.4256
free energy = -0.634087059308E+03 energy without entropy= -0.634144042168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.3174: real time 2.3315
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1161: real time 0.1244
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 2.6911: real time 2.7135
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8038376E-05 (-0.1231162E-04)
number of electron 525.9999866 magnetization
augmentation part -22.7048467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0484
2.6444 1.5702 1.5702 1.0533 1.0533 0.9231 0.5085 0.4770 0.3295 0.3548
free energy = -0.634087067347E+03 energy without entropy= -0.634144166187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
POTLOK: cpu time 0.2169: real time 0.2169
SETDIJ: cpu time 0.0283: real time 0.0283
EDDAV: cpu time 1.8153: real time 1.8313
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.0612: real time 2.0771
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1435066E-05 (-0.3642099E-05)
number of electron 525.9999866 magnetization
augmentation part -22.7048467 magnetization
free energy = -0.634087068782E+03 energy without entropy= -0.634144128937E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5717 2 -88.2324 3 -87.9543 4 -88.6286 5 -88.6020
6 -88.2522 7 -88.3018 8 -88.6352 9 -88.7865 10 -88.2474
11 -87.9504 12 -88.7619 13 -88.3566 14 -88.2426 15 -88.3169
16 -88.7655 17 -88.8903 18 -88.2580 19 -87.9842 20 -88.8040
21 -88.6448 22 -88.2670 23 -88.2887 24 -88.8875 25 -88.6559
26 -88.2392 27 -87.9766 28 -88.6674 29 -88.5531 30 -88.3280
31 -88.3121 32 -88.8132 33 -88.5186 34 -88.2369 35 -87.9413
36 -88.5838 37 -88.0720 38 -88.2798 39 -88.2586 40 -88.5932
41 -88.5469 42 -88.2521 43 -87.9616 44 -88.6819 45 -88.2758
46 -88.2593 47 -88.2365 48 -88.5274 49 -88.5774 50 -88.2642
51 -87.9669 52 -88.7097 53 -88.1539 54 -88.2947 55 -88.3688
56 -88.5158 57 -88.5496 58 -88.2428 59 -87.9469 60 -88.5995
61 -88.3361 62 -88.3451 63 -88.2576 64 -88.4940 65 -88.5777
66 -88.2589 67 -87.9456 68 -88.6761 69 -88.5955 70 -88.3263
71 -88.2940 72 -88.4822 73 -88.7838 74 -88.2747 75 -87.9411
76 -88.8256 77 -88.3586 78 -88.2787 79 -88.3075 80 -88.7907
81 -88.8668 82 -88.3837 83 -87.9876 84 -89.1650 85 -88.6393
86 -88.3748 87 -88.2851 88 -89.0068 89 -88.6392 90 -88.3505
91 -87.9762 92 -88.9509 93 -88.5406 94 -88.4898 95 -88.3206
96 -89.1377 97 -88.5389 98 -88.2668 99 -87.9410 100 -88.6198
101 -88.3418 102 -88.3603 103 -88.2483 104 -88.4130 105 -88.5785
106 -88.2796 107 -87.9698 108 -88.7530 109 -88.2336 110 -88.2862
111 -88.2347 112 -88.5366 113 -89.1711 114 -88.3784 115 -87.9780
116 -89.0510 117 -88.3754 118 -88.3921 119 -88.3548 120 -88.7859
121 -88.9154 122 -88.3482 123 -87.9693 124 -88.8011 125 -89.1092
126 -88.5507 127 -88.2391 128 -88.8236 129-107.0240
E-fermi : 0.7131 XC(G=0): -5.6717 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.5615 2.00000
3 -21.5250 2.00000
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239 0.0795 2.00007
240 0.0962 2.00012
241 0.1031 2.00014
242 0.1184 2.00022
243 0.1706 2.00085
244 0.1950 2.00153
245 0.2347 2.00370
246 0.2989 2.01262
247 0.3144 2.01631
248 0.3536 2.02905
249 0.3576 2.03062
250 0.3670 2.03446
251 0.3853 2.04255
252 0.4317 2.06302
253 0.4670 2.07090
254 0.4907 2.06639
255 0.5194 2.04311
256 0.5264 2.03359
257 0.5354 2.01870
258 0.5639 1.95001
259 0.5758 1.91031
260 0.6049 1.78345
261 0.6079 1.76829
262 0.6245 1.67467
263 0.6888 1.20437
264 0.7461 0.72480
265 0.7605 0.61126
266 0.8510 0.08768
267 0.8875 -0.01243
268 0.9886 -0.06513
269 1.0116 -0.05596
270 1.0357 -0.04492
271 1.1871 -0.00406
272 1.3111 -0.00020
273 1.3616 -0.00005
274 1.3813 -0.00002
275 1.3945 -0.00002
276 1.4253 -0.00001
277 1.4587 -0.00000
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290 2.1041 -0.00000
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295 2.3449 -0.00000
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310 2.8830 -0.00000
311 2.8988 -0.00000
312 2.9136 -0.00000
313 2.9929 -0.00000
314 3.0281 -0.00000
315 3.0621 -0.00000
316 3.0907 -0.00000
317 3.1121 -0.00000
318 3.1194 -0.00000
319 3.1308 -0.00000
320 3.1495 -0.00000
321 3.1684 -0.00000
322 3.2279 -0.00000
323 3.2461 -0.00000
324 3.2610 -0.00000
325 3.2672 -0.00000
326 3.2808 -0.00000
327 3.2975 -0.00000
328 3.3278 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.048 26.578 -0.002 0.000 0.001 -0.003 0.001 0.001
26.578 37.091 -0.002 0.001 0.001 -0.005 0.001 0.002
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0.001 0.001 -0.000 -0.000 4.275 -0.000 -0.000 7.971
-0.003 -0.005 7.970 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.001 -0.001 7.972 -0.000 -0.001 14.874 -0.000
0.001 0.002 -0.000 -0.000 7.971 -0.000 -0.000 14.872
total augmentation occupancy for first ion, spin component: 1
6.330 -2.522 -0.027 0.036 -0.028 0.016 -0.018 0.011
-2.522 1.144 0.038 -0.042 0.008 -0.018 0.016 -0.004
-0.027 0.038 3.602 -0.095 0.003 -0.895 0.029 -0.000
0.036 -0.042 -0.095 3.278 -0.013 0.029 -0.808 0.003
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0.011 -0.004 -0.000 0.003 -0.853 -0.000 -0.001 0.221
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1173: real time 0.1260
FORLOC: cpu time 0.2402: real time 0.2402
FORNL : cpu time 0.4135: real time 0.4154
STRESS: cpu time 1.2762: real time 1.2801
FORCOR: cpu time 0.4572: real time 0.4571
FORHAR: cpu time 0.2789: real time 0.2789
MIXING: cpu time 0.0114: real time 0.0114
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 41644.06579 42787.64982-52236.24399 -13.57270 -8.01085 17.69266
Hartree 44927.99720 45461.98678-43647.70477 -8.86599 -9.39311 4.03087
E(xc) -1685.46612 -1685.08843 -1683.53870 -0.02750 -0.07457 -0.19650
Local -93153.00412-94917.62034 89298.78571 21.65316 18.21117 -24.18728
n-local 5131.21975 5200.41305 5027.64243 0.30869 1.59722 5.55439
augment -576.36046 -593.36355 -577.03582 0.06313 -0.27754 -0.46470
Kinetic 3620.05880 3719.96936 3756.82154 -0.97032 1.08617 -2.41142
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 32.1626008 97.5984654 62.3781666 -1.4115312 3.1384964 0.0180164
in kB 10.4680060 31.7655072 20.3023080 -0.4594130 1.0214908 0.0058638
external PRESSURE = 20.8452737 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.930E+01 -.133E+02 -.253E+03 0.972E+01 0.132E+02 0.252E+03 -.402E+00 0.139E+00 0.113E+01 0.102E-02 0.505E-03 0.189E-03
-.418E+00 -.230E+02 -.230E+01 0.326E+00 0.237E+02 0.357E+01 0.171E+00 -.887E+00 -.252E+00 -.258E-03 0.197E-02 0.235E-03
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-.231E+00 -.300E+01 0.328E+03 0.148E+00 0.311E+01 -.331E+03 0.695E-01 -.101E+00 0.246E+01 -.582E-03 0.254E-02 -.109E-02
0.582E+01 -.181E+02 -.345E+03 -.497E+01 0.176E+02 0.343E+03 -.861E+00 0.413E+00 0.335E+01 0.146E-02 0.449E-04 0.118E-02
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-.825E+02 -.379E+01 -.414E+03 0.845E+02 0.384E+01 0.416E+03 -.188E+01 0.614E-01 -.839E+00 0.269E-03 -.285E-04 0.379E-02
0.129E+02 -.219E+02 -.615E+03 -.109E+02 0.242E+02 0.615E+03 -.202E+01 -.152E+01 0.701E+00 -.314E-02 0.744E-02 -.588E-02
-----------------------------------------------------------------------------------------------
0.660E+01 0.407E+00 -.104E+03 0.277E-12 0.711E-14 0.796E-12 -.657E+01 -.424E+00 0.104E+03 -.395E-02 0.766E-02 0.460E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96355 2.00123 12.29586 0.051748 0.181599 0.082552
2.88020 1.92013 8.39306 -0.123419 0.042869 -0.127415
0.96007 1.92013 7.02047 0.007034 -0.068520 -0.050639
2.87867 1.87987 13.62200 0.001748 -0.013220 0.221895
0.95949 15.35934 11.08104 0.005342 0.089443 -0.012249
2.88020 0.00000 9.74976 -0.732111 -0.011261 -1.018949
0.96007 0.00000 5.64686 -0.049986 -0.001168 0.035482
2.00649 0.00443 14.58957 0.201397 0.062527 0.502013
0.99599 5.76687 12.43204 0.067338 0.002533 -0.093774
2.88020 5.76040 8.39306 0.009920 0.014360 -0.093877
0.96007 5.76040 7.02047 -0.015171 -0.021765 0.004891
2.91493 5.70547 13.72496 0.152819 0.007278 0.038757
0.96187 3.92366 11.02180 0.023723 -0.090789 0.047398
2.88020 3.84027 9.74976 0.183303 -0.018627 -0.701413
0.96007 3.84027 5.64686 0.032229 0.014605 0.075512
3.79802 3.77242 14.50420 -0.045782 -0.035414 0.454138
0.99168 9.58680 12.42747 0.100288 -0.037410 -0.082179
2.88020 9.60067 8.39306 0.016506 -0.029582 -0.057312
0.96007 9.60067 7.02047 -0.038084 0.080612 0.038941
2.91496 9.64905 13.72947 0.108752 0.015548 0.049487
0.96555 7.67552 11.10297 0.012692 -0.035870 -0.023733
2.88020 7.68054 9.74976 -0.137036 0.025988 -0.550106
0.96007 7.68054 5.64686 -0.019669 -0.004704 -0.066640
3.79956 7.67410 14.39911 0.054349 0.070441 0.342079
0.96812 13.36175 12.28919 0.095496 -0.102432 0.074424
2.88020 13.44094 8.39306 -0.134862 -0.020579 -0.099311
0.96007 13.44094 7.02047 -0.024458 0.043356 0.034568
2.88120 13.49164 13.62674 -0.015444 -0.028062 0.187133
0.96140 11.43490 11.04134 -0.012602 0.095114 0.061341
2.88020 11.52081 9.74976 0.110367 0.034894 -0.767596
0.96007 11.52081 5.64686 0.027087 -0.019221 0.020721
3.80075 11.59156 14.49319 -0.044316 0.060233 0.415336
4.80655 1.81326 12.29928 0.001822 -0.128730 0.213545
6.72047 1.92013 8.39306 0.143577 0.032098 -0.128367
4.80034 1.92013 7.02047 0.011616 0.026545 0.090452
6.72855 1.88011 13.62536 -0.004892 0.119031 0.190278
4.79809 0.00583 10.91113 -0.014696 0.002976 0.337016
6.72047 0.00000 9.74976 0.740236 -0.027363 -0.932541
4.80034 0.00000 5.64686 -0.006619 -0.009313 -0.083054
7.66338 0.04066 14.59603 -0.276161 -0.056219 0.427259
4.82145 5.72866 12.27675 -0.034825 0.042979 0.069081
6.72047 5.76040 8.39306 -0.002697 0.030323 -0.084890
4.80034 5.76040 7.02047 -0.009406 -0.013582 0.006707
6.72947 5.77719 13.67375 -0.303891 -0.040213 0.103815
4.79933 3.75407 11.04503 -0.003315 0.147422 -0.027186
6.72047 3.84027 9.74976 -0.167295 0.018631 -0.653139
4.80034 3.84027 5.64686 -0.003147 0.014081 -0.075420
6.05186 3.81824 14.62817 0.041524 -0.031278 0.704844
4.81725 9.64036 12.27101 -0.022547 -0.048954 0.080124
6.72047 9.60067 8.39306 -0.003756 -0.034337 -0.058666
4.80034 9.60067 7.02047 -0.004244 0.008923 0.012550
6.72282 9.69608 13.67555 -0.244284 -0.000581 0.061950
4.79847 7.68608 11.02211 -0.005033 -0.010963 0.000466
6.72047 7.68054 9.74976 0.163153 0.007281 -0.482123
4.80034 7.68054 5.64686 0.024186 0.014183 0.124453
6.02838 7.73926 14.57802 0.085223 -0.138778 0.758894
4.81611 13.56083 12.29574 -0.097580 0.194532 0.190981
6.72047 13.44094 8.39306 0.147440 -0.008670 -0.106896
4.80034 13.44094 7.02047 0.012961 -0.043163 0.102476
6.74427 13.56209 13.60376 0.047444 -0.178797 0.262868
4.79948 11.61768 11.05192 -0.009714 -0.155908 0.003457
6.72047 11.52081 9.74976 -0.076781 -0.020832 -0.690184
4.80034 11.52081 5.64686 -0.014014 -0.015657 -0.106392
6.04729 11.64515 14.64751 0.098120 -0.043351 0.785971
8.63344 2.00009 12.29992 0.103039 0.176920 0.065490
10.56074 1.92013 8.39306 -0.144629 0.056996 -0.252915
8.64061 1.92013 7.02047 -0.011450 -0.070817 -0.039592
10.55244 1.88355 13.61721 -0.035487 -0.071108 0.158213
8.64953 15.35901 11.08201 0.046699 0.082763 -0.015165
10.56074 0.00000 9.74976 -1.604400 -0.182629 -1.424456
8.64061 0.00000 5.64686 0.003980 0.004327 0.025430
9.91045 15.34758 14.69864 0.021632 -0.117466 0.751009
8.66809 5.76717 12.43303 -0.003352 0.005842 -0.100331
10.56074 5.76040 8.39306 -0.006089 -0.047352 -0.179596
8.64061 5.76040 7.02047 0.025691 -0.010821 0.006526
10.59238 5.69410 13.71336 0.136945 0.005258 -0.046865
8.64241 3.92288 11.02320 0.006628 -0.092566 0.040566
10.56074 3.84027 9.74976 0.156210 0.018827 -0.646007
8.64061 3.84027 5.64686 -0.015707 0.021666 0.071939
11.48676 3.77115 14.50422 0.005957 -0.018290 0.402481
8.66504 9.58454 12.43115 0.117906 -0.032469 0.000195
10.56074 9.60067 8.39306 0.041491 -0.160226 -0.283866
8.64061 9.60067 7.02047 0.037348 0.078613 0.043204
10.59822 9.63064 13.73994 -0.072162 0.105584 0.491664
8.64578 7.67618 11.10320 0.038630 -0.031939 -0.015955
10.56074 7.68054 9.74976 -0.800383 0.109492 -0.870611
8.64061 7.68054 5.64686 0.010033 -0.016229 -0.089294
11.47173 7.65409 14.41146 -0.018410 0.259195 0.386701
8.65996 13.36342 12.29235 0.141191 -0.087675 0.189115
10.56074 13.44094 8.39306 -0.102009 0.100531 -0.282189
8.64061 13.44094 7.02047 -0.010236 0.049345 0.027177
10.55791 13.40067 13.66890 -0.088113 0.472524 0.617056
8.64811 11.43413 11.04279 0.009544 0.096305 0.067315
10.56074 11.52081 9.74976 -4.243281 0.031500 -2.321316
8.64061 11.52081 5.64686 0.005977 -0.019237 0.031716
11.15174 11.50234 15.24782 0.105366 0.334756 0.074704
12.48413 1.84498 12.32160 0.008807 0.173091 0.175911
14.40101 1.92013 8.39306 0.148807 0.070713 -0.244461
12.48088 1.92013 7.02047 0.017455 0.051242 0.126623
14.41673 1.88096 13.60984 0.015591 0.066922 0.190026
12.47318 0.20852 10.76254 0.079262 -0.209513 1.022479
14.40101 0.00000 9.74976 1.459380 -0.177505 -1.273918
12.48088 0.00000 5.64686 -0.014420 0.005816 -0.132873
15.12124 0.01561 14.71166 -0.013549 -0.094340 0.736065
12.50194 5.70868 12.28514 -0.024313 -0.351644 0.159564
14.40101 5.76040 8.39306 0.004557 -0.050987 -0.171542
12.48088 5.76040 7.02047 0.000585 -0.020127 0.044931
14.41580 5.76357 13.66285 -0.305106 -0.092407 0.052588
12.48168 3.76230 11.04186 -0.000507 0.186170 0.066565
14.40101 3.84027 9.74976 -0.124958 0.039000 -0.643795
12.48088 3.84027 5.64686 -0.014365 0.016083 -0.101004
13.72313 3.81415 14.62573 0.048103 -0.051541 0.713501
12.52917 9.26453 12.28122 0.097088 -2.048480 0.035275
14.40101 9.60067 8.39306 -0.043520 -0.158466 -0.256131
12.48088 9.60067 7.02047 0.007942 -0.039556 0.070595
14.41086 9.66231 13.65768 -0.122127 0.231189 0.378931
12.47715 7.52750 10.89255 -0.000427 -0.305370 -0.002332
14.40101 7.68054 9.74976 0.771182 0.082113 -0.791560
12.48088 7.68054 5.64686 0.012451 0.019322 0.080423
13.70982 7.72036 14.58046 0.029053 -0.069291 0.594425
12.53010 13.99618 12.37779 -0.344201 0.921726 -0.049218
14.40101 13.44094 8.39306 0.100561 0.105462 -0.275113
12.48088 13.44094 7.02047 0.018324 -0.073961 0.157816
14.43507 13.50103 13.60458 -0.108097 -0.062660 0.630494
12.45431 11.52257 10.45893 1.205839 -0.117772 2.174539
14.40101 11.52081 9.74976 3.152423 -0.022132 -1.789140
12.48088 11.52081 5.64686 -0.000045 0.002013 -0.172891
13.84473 11.58244 14.94371 0.054236 0.112357 1.078262
12.34049 11.57097 12.89248 -0.056174 0.855823 0.492816
-----------------------------------------------------------------------------------
total drift: 0.031027 -0.009267 0.014594
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -634.0870687818 eV
energy without entropy= -634.1441289372 energy(sigma->0) = -634.10608883
d Force = 0.1529695E+01[ 0.768E+00, 0.229E+01] d Energy = 0.1476940E+01 0.528E-01
d Force = 0.3558608E+03[ 0.351E+03, 0.361E+03] d Ewald = 0.3557365E+03 0.124E+00
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2486: real time 0.2486
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.476940 1 .order -1.529695 -2.291705 -0.767685
(g-gl).g = 0.286E+01 g.g = 0.273E+01 gl.gl = 0.981E+01
g(Force) = 0.273E+01 g(Stress)= 0.000E+00 ortho = 0.147E+00
gamma = 0.29203
trial = 0.82665
opt step = 1.49302 (harmonic = 1.24305) maximal distance =0.24818905
next E = -634.368853 (d E = -1.75872)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1958: real time 0.1958
FEWALD: cpu time 0.0144: real time 0.0143
ORTHCH: cpu time 0.4456: real time 0.4511
LOOP+: cpu time 38.5555: real time 38.8230
----------------------------------------- Iteration 8( 1) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.4077: real time 2.4217
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1246
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7776: real time 2.7996
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3122957E-02 (-0.6211841E+01)
number of electron 525.9999717 magnetization
augmentation part -22.6802317 magnetization
free energy = -0.634083944390E+03 energy without entropy= -0.634150212129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2166
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5791: real time 2.5924
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1228
MIXING: cpu time 0.0070: real time 0.0070
--------------------------------------------
LOOP: cpu time 2.9483: real time 2.9683
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2557285E+00 (-0.2744157E+00)
number of electron 525.9999718 magnetization
augmentation part -22.6992850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9104
0.9104
free energy = -0.634339672932E+03 energy without entropy= -0.634410658210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.8398: real time 2.8536
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1171: real time 0.1246
MIXING: cpu time 0.0072: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.2111: real time 3.2324
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2459641E-02 (-0.1441343E-01)
number of electron 525.9999718 magnetization
augmentation part -22.7021892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9288
0.9288 0.9288
free energy = -0.634342132574E+03 energy without entropy= -0.634401763585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
POTLOK: cpu time 0.2163: real time 0.2162
SETDIJ: cpu time 0.0283: real time 0.0283
EDDAV: cpu time 2.8131: real time 2.8274
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1174: real time 0.1249
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 3.1845: real time 3.2062
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.5407969E-03 (-0.1768872E-02)
number of electron 525.9999717 magnetization
augmentation part -22.7017482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9637
1.1836 1.1836 0.5239
free energy = -0.634342673371E+03 energy without entropy= -0.634422193459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2178
SETDIJ: cpu time 0.0283: real time 0.0283
EDDAV: cpu time 2.8043: real time 2.8185
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1170: real time 0.1240
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.1764: real time 3.1975
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.3198346E-02 (-0.9512337E-03)
number of electron 525.9999718 magnetization
augmentation part -22.7028828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2371
2.4251 1.0898 1.0898 0.3437
free energy = -0.634339475025E+03 energy without entropy= -0.634400762741E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
POTLOK: cpu time 0.2168: real time 0.2166
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5510: real time 2.5644
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1165: real time 0.1241
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 2.9220: real time 2.9429
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.4709227E-04 (-0.1212260E-02)
number of electron 525.9999718 magnetization
augmentation part -22.7034136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
2.4086 1.0456 1.0456 0.7098 0.3107
free energy = -0.634339427933E+03 energy without entropy= -0.634408453503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2180
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5876: real time 2.6025
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1233
MIXING: cpu time 0.0089: real time 0.0089
--------------------------------------------
LOOP: cpu time 2.9602: real time 2.9819
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.2572390E-03 (-0.3116609E-03)
number of electron 525.9999718 magnetization
augmentation part -22.7030994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0878
2.3236 1.2436 1.2436 0.9363 0.3237 0.4559
free energy = -0.634339170694E+03 energy without entropy= -0.634406866713E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2170
SETDIJ: cpu time 0.0288: real time 0.0287
EDDAV: cpu time 2.6225: real time 2.6361
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1236
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 2.9947: real time 3.0156
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1074052E-03 (-0.5519556E-04)
number of electron 525.9999718 magnetization
augmentation part -22.7028781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0905
2.4870 1.4363 1.4363 0.8685 0.3212 0.5422 0.5422
free energy = -0.634339063288E+03 energy without entropy= -0.634405663231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.5681: real time 2.5817
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1242
MIXING: cpu time 0.0097: real time 0.0097
--------------------------------------------
LOOP: cpu time 2.9409: real time 2.9623
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.3494715E-06 (-0.3355133E-04)
number of electron 525.9999718 magnetization
augmentation part -22.7027978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1085
2.8384 1.5603 1.5603 0.8003 0.8003 0.6032 0.3211 0.3836
free energy = -0.634339063638E+03 energy without entropy= -0.634405794297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5345: real time 2.5481
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1238
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 2.9076: real time 2.9287
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1333054E-04 (-0.1556737E-04)
number of electron 525.9999718 magnetization
augmentation part -22.7027628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0844
2.8512 1.5655 1.5655 0.9227 0.9227 0.7852 0.4943 0.3207 0.3322
free energy = -0.634339076968E+03 energy without entropy= -0.634405654564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2172
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.8917: real time 1.9058
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 2.1383: real time 2.1527
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.9878713E-05 (-0.4009280E-05)
number of electron 525.9999718 magnetization
augmentation part -22.7027628 magnetization
free energy = -0.634339086847E+03 energy without entropy= -0.634405651053E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
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k-point 1 : 0.0000 0.0000 0.0000
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249 0.3656 2.03542
250 0.3765 2.04019
251 0.3944 2.04839
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253 0.4623 2.07088
254 0.4937 2.06300
255 0.5148 2.04429
256 0.5249 2.03040
257 0.5351 2.01250
258 0.5605 1.94927
259 0.5694 1.91994
260 0.5993 1.79340
261 0.6035 1.77237
262 0.6212 1.67236
263 0.6918 1.14920
264 0.7412 0.73532
265 0.7527 0.64406
266 0.8510 0.07524
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268 0.9603 -0.07066
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270 1.0505 -0.03668
271 1.1575 -0.00684
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327 3.2945 -0.00000
328 3.3243 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.047 26.578 -0.002 -0.000 0.001 -0.004 -0.000 0.001
26.578 37.091 -0.003 -0.000 0.001 -0.005 -0.000 0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1167: real time 0.1239
FORLOC: cpu time 0.2397: real time 0.2397
FORNL : cpu time 0.4141: real time 0.4170
STRESS: cpu time 1.2802: real time 1.2852
FORCOR: cpu time 0.4582: real time 0.4581
FORHAR: cpu time 0.2792: real time 0.2793
MIXING: cpu time 0.0113: real time 0.0113
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 41377.64224 42483.53505-51945.90282 -20.67460 -10.35846 22.18492
Hartree 44668.82714 45195.06551-43395.92184 -13.43772 -5.67689 5.90005
E(xc) -1684.13452 -1683.70655 -1682.23639 -0.03349 0.05413 -0.28642
Local -92624.05327-94345.52983 88761.34978 33.15599 17.16692 -30.27699
n-local 5127.64159 5193.18583 5026.31561 0.40489 -0.82896 6.87059
augment -576.77632 -593.14435 -577.13556 0.04524 -0.18465 -0.33414
Kinetic 3616.38295 3716.96765 3747.29445 -0.89884 1.26288 -2.67289
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 29.1815907 90.0251037 57.4150119 -1.4385353 1.4349692 1.3851041
in kB 9.4977726 29.3005947 18.6869431 -0.4682021 0.4670414 0.4508118
external PRESSURE = 19.1617701 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.996E+01 -.183E+02 -.138E+03 0.957E+01 0.187E+02 0.138E+03 0.489E+00 -.428E-01 0.313E+00 0.155E-02 -.127E-02 0.238E-02
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-.341E+00 0.280E+00 0.330E+03 0.338E+00 -.290E+00 -.333E+03 0.338E-02 -.522E-03 0.255E+01 -.824E-03 -.703E-03 -.104E-02
-.796E+02 -.634E+01 -.406E+03 0.817E+02 0.633E+01 0.409E+03 -.205E+01 0.192E+00 -.228E+01 0.123E-02 0.189E-02 0.210E-02
0.494E+00 -.426E+02 -.618E+03 0.163E+01 0.469E+02 0.617E+03 -.155E+01 -.195E+01 0.132E+01 0.571E-02 0.273E-01 -.165E-01
-----------------------------------------------------------------------------------------------
0.818E+01 0.149E+01 -.103E+03 -.241E-12 -.121E-12 -.455E-12 -.815E+01 -.152E+01 0.102E+03 0.598E-02 0.241E-01 0.778E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96181 1.99374 12.29437 0.103953 0.386634 0.188185
2.88020 1.92013 8.39306 -0.124249 0.044061 -0.124415
0.96007 1.92013 7.02047 0.008280 -0.070817 -0.061673
2.87432 1.87511 13.64023 0.072066 0.061427 0.078672
0.95916 15.36020 11.09629 0.016672 0.144862 -0.267445
2.88020 0.00000 9.74976 -0.802235 -0.002137 -0.997276
0.96007 0.00000 5.64686 -0.048643 0.005426 0.038707
2.01667 0.00260 14.61036 0.139340 0.123467 0.513264
1.00485 5.77042 12.43017 -0.052324 -0.055203 -0.107384
2.88020 5.76040 8.39306 0.014326 0.010664 -0.094564
0.96007 5.76040 7.02047 -0.013378 -0.024119 -0.008065
2.90800 5.70020 13.72479 0.349020 0.086763 0.078577
0.96099 3.92859 11.01836 0.053218 -0.193886 0.106666
2.88020 3.84027 9.74976 0.205209 -0.029714 -0.688395
0.96007 3.84027 5.64686 0.039207 0.009651 0.087203
3.78525 3.77279 14.52656 0.116831 -0.055560 0.409735
1.00049 9.58169 12.42458 0.003396 0.028512 -0.078954
2.88020 9.60067 8.39306 0.018868 -0.028413 -0.055308
0.96007 9.60067 7.02047 -0.040961 0.074108 0.046091
2.90848 9.65911 13.73038 0.259686 -0.122213 0.079361
0.96587 7.67494 11.10511 0.011502 -0.054679 -0.083343
2.88020 7.68054 9.74976 -0.147550 0.033181 -0.558074
0.96007 7.68054 5.64686 -0.011402 -0.006976 -0.066396
3.78700 7.67573 14.41903 0.242765 0.086494 0.264896
0.97194 13.37394 12.27969 0.089871 -0.344529 0.326449
2.88020 13.44094 8.39306 -0.137757 -0.021829 -0.096907
0.96007 13.44094 7.02047 -0.029944 0.048021 0.038807
2.87637 13.49512 13.64661 0.046255 -0.104177 -0.009716
0.96067 11.42988 11.04392 -0.008864 0.209358 0.026071
2.88020 11.52081 9.74976 0.119358 0.032508 -0.721782
0.96007 11.52081 5.64686 0.023372 -0.023673 0.021609
3.78885 11.59315 14.51289 0.112059 0.081342 0.386601
4.80960 1.82502 12.30397 -0.036263 -0.336321 0.321383
6.72047 1.92013 8.39306 0.148246 0.034491 -0.125568
4.80034 1.92013 7.02047 0.014447 0.024875 0.091461
6.73641 1.87266 13.63562 -0.137782 0.331291 0.150489
4.79759 0.00521 10.90615 -0.015299 0.018528 0.534616
6.72047 0.00000 9.74976 0.807359 -0.030218 -0.898113
4.80034 0.00000 5.64686 -0.006608 -0.009122 -0.081356
7.65579 0.04604 14.61880 -0.307159 -0.199956 0.353429
4.82599 5.73070 12.27513 -0.125081 0.040783 0.128936
6.72047 5.76040 8.39306 -0.005546 0.024295 -0.085490
4.80034 5.76040 7.02047 -0.005163 -0.014997 0.002582
6.73023 5.76503 13.66260 -0.459726 0.146177 0.338838
4.79875 3.75257 11.05085 0.002432 0.256751 -0.130180
6.72047 3.84027 9.74976 -0.197365 0.019218 -0.629364
4.80034 3.84027 5.64686 -0.006947 0.015312 -0.074893
6.05610 3.81360 14.66781 -0.002726 -0.028661 0.557975
4.82172 9.63701 12.26942 -0.103437 -0.025290 0.140537
6.72047 9.60067 8.39306 -0.006525 -0.030199 -0.054350
4.80034 9.60067 7.02047 -0.003487 0.004098 0.011564
6.72417 9.69305 13.66463 -0.384802 0.087571 0.283774
4.79800 7.68659 11.02327 -0.000520 -0.025856 -0.019148
6.72047 7.68054 9.74976 0.160335 0.017097 -0.483245
4.80034 7.68054 5.64686 0.023074 0.014582 0.123327
6.03743 7.74330 14.62295 0.026173 -0.313860 0.553469
4.81745 13.55061 12.29898 -0.167272 0.415768 0.316734
6.72047 13.44094 8.39306 0.149262 -0.012285 -0.103917
4.80034 13.44094 7.02047 0.015160 -0.035724 0.103978
6.74332 13.56177 13.61106 0.103872 -0.233763 0.288694
4.79897 11.61970 11.06136 -0.012517 -0.278281 -0.141954
6.72047 11.52081 9.74976 -0.085330 -0.019989 -0.628167
4.80034 11.52081 5.64686 -0.015771 -0.018646 -0.104001
6.04782 11.64515 14.69387 0.140144 -0.132602 0.583202
8.63715 1.99206 12.29779 0.114845 0.389242 0.168575
10.56074 1.92013 8.39306 -0.160291 0.055128 -0.263034
8.64061 1.92013 7.02047 -0.016460 -0.077275 -0.048135
10.55616 1.88286 13.62264 -0.143818 -0.146647 0.192236
8.65149 15.35960 11.09689 0.043743 0.138570 -0.268101
10.56074 0.00000 9.74976 -1.758406 -0.216650 -1.432493
8.64061 0.00000 5.64686 0.013580 0.010817 0.028200
9.90033 0.00076 14.74379 0.153197 -0.267621 0.580163
8.67320 5.77078 12.43115 -0.106846 -0.048298 -0.119159
10.56074 5.76040 8.39306 -0.020660 -0.066134 -0.193045
8.64061 5.76040 7.02047 0.023537 -0.013482 -0.005383
10.58407 5.68811 13.71056 0.330841 0.091643 -0.030588
8.64359 3.92795 11.01954 -0.007328 -0.202333 0.100048
10.56074 3.84027 9.74976 0.202886 0.008991 -0.634782
8.64061 3.84027 5.64686 -0.021790 0.020008 0.079876
11.47683 3.77237 14.52340 0.143555 -0.033884 0.375025
8.67107 9.57839 12.43069 0.098978 0.056038 0.025858
10.56074 9.60067 8.39306 0.049759 -0.158029 -0.281399
8.64061 9.60067 7.02047 0.036067 0.073080 0.046138
10.59785 9.65907 13.74630 -0.325470 -0.402033 0.759000
8.64478 7.67606 11.10530 0.084277 -0.056180 -0.067046
10.56074 7.68054 9.74976 -1.095293 0.167912 -1.030057
8.64061 7.68054 5.64686 0.009455 -0.018530 -0.089048
11.45481 7.65528 14.43549 0.199291 0.407965 0.285680
8.66640 13.37734 12.28463 0.122664 -0.362929 0.487402
10.56074 13.44094 8.39306 -0.096261 0.090626 -0.289573
8.64061 13.44094 7.02047 -0.014098 0.052801 0.029170
10.55930 13.39428 13.69612 -0.071528 0.814369 0.432632
8.65030 11.42885 11.04575 -0.017427 0.216476 0.032836
10.56074 11.52081 9.74976 -4.605198 0.037841 -2.509083
8.64061 11.52081 5.64686 0.013247 -0.022109 0.031950
11.14614 11.51869 15.27742 0.001710 0.292965 0.235956
12.48710 1.86256 12.33005 -0.033337 0.023760 0.206269
14.40101 1.92013 8.39306 0.163424 0.070848 -0.246325
12.48088 1.92013 7.02047 0.019903 0.050999 0.128932
14.41698 1.87545 13.61032 0.047416 0.165791 0.328462
12.47526 0.25683 10.72830 0.020609 -0.118366 1.160325
14.40101 0.00000 9.74976 1.663141 -0.216125 -1.295959
12.48088 0.00000 5.64686 -0.016672 0.008802 -0.123217
15.13285 0.03470 14.75672 -0.146149 -0.311505 0.541971
12.50660 5.70092 12.28578 -0.107537 -0.441940 0.248580
14.40101 5.76040 8.39306 0.021679 -0.067647 -0.184219
12.48088 5.76040 7.02047 0.000436 -0.004831 0.047742
14.41760 5.75061 13.64925 -0.456243 0.067732 0.284808
12.48143 3.76129 11.05128 0.008783 0.309332 -0.065516
14.40101 3.84027 9.74976 -0.172623 0.030830 -0.627636
12.48088 3.84027 5.64686 -0.015241 0.013847 -0.109745
13.72511 3.80814 14.66444 0.054766 -0.033418 0.583587
12.53886 9.21835 12.32459 0.002131 -3.009367 -0.737361
14.40101 9.60067 8.39306 -0.038797 -0.133729 -0.235823
12.48088 9.60067 7.02047 0.007403 -0.018284 0.060398
14.41304 9.66565 13.64424 -0.089418 0.294972 0.850531
12.47467 7.44284 10.82987 0.067515 0.546306 0.855650
14.40101 7.68054 9.74976 1.006978 0.124608 -0.926242
12.48088 7.68054 5.64686 0.014008 0.010171 0.086480
13.71938 7.72274 14.62526 -0.072330 -0.166413 0.299270
12.52339 14.10230 12.39632 -0.301442 -0.464356 0.532988
14.40101 13.44094 8.39306 0.095392 0.074555 -0.264782
12.48088 13.44094 7.02047 0.020539 -0.059270 0.149617
14.44374 13.50946 13.61375 -0.410370 -0.140057 0.699008
12.42686 11.50969 10.48864 2.290721 0.004768 2.558303
14.40101 11.52081 9.74976 2.443326 -0.034105 -1.557148
12.48088 11.52081 5.64686 0.000077 -0.010685 -0.164808
13.85215 11.57839 15.05448 0.026188 0.186128 0.264662
12.30398 11.50514 12.94890 0.571844 2.380697 0.024942
-----------------------------------------------------------------------------------
total drift: 0.035186 -0.003032 -0.008348
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -634.3390868471 eV
energy without entropy= -634.4056510534 energy(sigma->0) = -634.36127492
d Force = 0.2682982E+00[-0.822E-01, 0.619E+00] d Energy = 0.2520181E+00 0.163E-01
d Force = 0.2802424E+03[ 0.277E+03, 0.283E+03] d Ewald = 0.2801971E+03 0.453E-01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2500: real time 0.2499
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1950: real time 0.1950
FEWALD: cpu time 0.0141: real time 0.0141
ORTHCH: cpu time 0.4457: real time 0.4512
LOOP+: cpu time 35.9099: real time 36.1572
----------------------------------------- Iteration 9( 1) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2182
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3413: real time 2.3547
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1236
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7123: real time 2.7332
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8918555E+00 (-0.5354831E+01)
number of electron 525.9999674 magnetization
augmentation part -22.6471455 magnetization
free energy = -0.635230932510E+03 energy without entropy= -0.635274876907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
POTLOK: cpu time 0.2163: real time 0.2163
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6272: real time 2.6410
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1236
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9960: real time 3.0170
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2601586E+00 (-0.2849193E+00)
number of electron 525.9999671 magnetization
augmentation part -22.6824666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8645
0.8645
free energy = -0.635491091157E+03 energy without entropy= -0.635578134614E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7103: real time 2.7244
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1167: real time 0.1237
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.0809: real time 3.1019
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.9614131E-02 (-0.2698680E-01)
number of electron 525.9999674 magnetization
augmentation part -22.6885859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7193
0.7193 0.7193
free energy = -0.635500705287E+03 energy without entropy= -0.635518075347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
POTLOK: cpu time 0.2168: real time 0.2167
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.7297: real time 2.7432
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1235
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0995: real time 3.1203
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.2542441E-01 (-0.8521095E-02)
number of electron 525.9999672 magnetization
augmentation part -22.6882426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9536
1.2717 1.2717 0.3173
free energy = -0.635475280881E+03 energy without entropy= -0.635544583601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 2.5116: real time 2.5261
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1255
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 2.8831: real time 2.9064
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.3484413E-02 (-0.2989789E-02)
number of electron 525.9999673 magnetization
augmentation part -22.6916689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1531
1.6769 1.6769 0.9448 0.3139
free energy = -0.635471796468E+03 energy without entropy= -0.635527914250E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
POTLOK: cpu time 0.2164: real time 0.2163
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.6010: real time 2.6161
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1233
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 2.9711: real time 2.9934
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1032958E-02 (-0.1290858E-02)
number of electron 525.9999673 magnetization
augmentation part -22.6917757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1095
2.2515 1.3177 1.0765 0.3156 0.5860
free energy = -0.635472829426E+03 energy without entropy= -0.635528003299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2177
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6887: real time 2.7020
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1179: real time 0.1243
MIXING: cpu time 0.0089: real time 0.0089
--------------------------------------------
LOOP: cpu time 3.0626: real time 3.0822
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.4397304E-03 (-0.6578331E-03)
number of electron 525.9999673 magnetization
augmentation part -22.6917234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0583
2.5116 1.1440 1.1440 0.7965 0.3176 0.4360
free energy = -0.635472389695E+03 energy without entropy= -0.635529094694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
POTLOK: cpu time 0.2191: real time 0.2191
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.7495: real time 2.7627
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1245
MIXING: cpu time 0.0094: real time 0.0093
--------------------------------------------
LOOP: cpu time 3.1238: real time 3.1451
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.8284528E-04 (-0.1652901E-03)
number of electron 525.9999672 magnetization
augmentation part -22.6917035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0544
2.6337 1.2153 1.2153 0.8951 0.7505 0.3139 0.3572
free energy = -0.635472306850E+03 energy without entropy= -0.635529427007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.6937: real time 2.7072
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1239
MIXING: cpu time 0.0098: real time 0.0098
--------------------------------------------
LOOP: cpu time 3.0669: real time 3.0878
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.8709038E-05 (-0.5635849E-04)
number of electron 525.9999672 magnetization
augmentation part -22.6916555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1030
2.7225 1.5446 1.5446 0.9559 0.9559 0.4605 0.3183 0.3217
free energy = -0.635472298141E+03 energy without entropy= -0.635529888393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2180
SETDIJ: cpu time 0.0289: real time 0.0288
EDDAV: cpu time 2.6349: real time 2.6479
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1230
MIXING: cpu time 0.0104: real time 0.0104
--------------------------------------------
LOOP: cpu time 3.0094: real time 3.0291
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.8141818E-05 (-0.2500781E-04)
number of electron 525.9999672 magnetization
augmentation part -22.6914716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0972
2.7772 1.7463 1.5643 1.0304 1.0304 0.6640 0.4283 0.3171 0.3171
free energy = -0.635472306283E+03 energy without entropy= -0.635529384858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.5134: real time 2.5268
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1243
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 2.8873: real time 2.9089
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2743839E-04 (-0.7930411E-05)
number of electron 525.9999673 magnetization
augmentation part -22.6914348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0658
2.8561 1.8620 1.4608 1.0791 1.0791 0.7721 0.4928 0.4234 0.3181 0.3145
free energy = -0.635472333721E+03 energy without entropy= -0.635528878637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
POTLOK: cpu time 0.2182: real time 0.2181
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7426: real time 1.7559
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1235
MIXING: cpu time 0.0114: real time 0.0114
--------------------------------------------
LOOP: cpu time 2.1177: real time 2.1382
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1881007E-04 (-0.1646262E-05)
number of electron 525.9999673 magnetization
augmentation part -22.6914582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0345
2.8756 1.8445 1.4209 1.1442 1.1442 0.8074 0.6229 0.4674 0.4178 0.3159
0.3189
free energy = -0.635472352531E+03 energy without entropy= -0.635529056641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2179
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.6889: real time 1.7034
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1248
MIXING: cpu time 0.0119: real time 0.0119
--------------------------------------------
LOOP: cpu time 2.0644: real time 2.0873
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1892942E-04 (-0.4353876E-06)
number of electron 525.9999673 magnetization
augmentation part -22.6914632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0500
2.8455 1.8672 1.4673 1.4673 1.0559 1.0559 0.8517 0.5402 0.4379 0.3165
0.3165 0.3784
free energy = -0.635472371461E+03 energy without entropy= -0.635529098594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 14) ---------------------------------------
POTLOK: cpu time 0.2168: real time 0.2168
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 1.7439: real time 1.7584
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1240
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 2.1191: real time 2.1411
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.2639044E-04 (-0.2943644E-06)
number of electron 525.9999673 magnetization
augmentation part -22.6914614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
2.5903 2.5180 1.6962 1.6962 1.0899 1.0899 0.8671 0.6067 0.5339 0.4259
0.3154 0.3179 0.3438
free energy = -0.635472397851E+03 energy without entropy= -0.635529155423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 15) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2175
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7986: real time 1.8123
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1167: real time 0.1242
MIXING: cpu time 0.0134: real time 0.0134
--------------------------------------------
LOOP: cpu time 2.1756: real time 2.1966
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3480940E-04 (-0.2745916E-06)
number of electron 525.9999673 magnetization
augmentation part -22.6914533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0906
2.7137 2.7137 1.6810 1.6810 1.1179 1.1179 0.8684 0.8684 0.6241 0.4803
0.4220 0.3156 0.3178 0.3462
free energy = -0.635472432661E+03 energy without entropy= -0.635529173364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 16) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7071: real time 1.7206
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1235
MIXING: cpu time 0.0141: real time 0.0141
--------------------------------------------
LOOP: cpu time 2.0841: real time 2.1050
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2183179E-04 (-0.1113947E-06)
number of electron 525.9999673 magnetization
augmentation part -22.6914407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1070
2.7882 2.7882 1.7257 1.7257 1.2467 1.2467 0.9631 0.9631 0.6589 0.6203
0.4760 0.4235 0.3156 0.3178 0.3462
free energy = -0.635472454492E+03 energy without entropy= -0.635529175025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 17) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2179
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.7976: real time 1.8106
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1233
MIXING: cpu time 0.0148: real time 0.0148
--------------------------------------------
LOOP: cpu time 2.1761: real time 2.1960
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2759697E-04 (-0.1469314E-06)
number of electron 525.9999673 magnetization
augmentation part -22.6914300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1817
3.2803 2.7310 2.2080 1.7019 1.7019 1.1414 1.0756 1.0756 0.8542 0.6585
0.5975 0.4790 0.4233 0.3156 0.3178 0.3461
free energy = -0.635472482089E+03 energy without entropy= -0.635529215243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 18) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2182
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 1.7791: real time 1.7933
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1238
MIXING: cpu time 0.0154: real time 0.0155
--------------------------------------------
LOOP: cpu time 2.1588: real time 2.1804
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.2369158E-04 (-0.1894965E-06)
number of electron 525.9999673 magnetization
augmentation part -22.6914193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2489
4.6393 2.7467 2.5125 1.6770 1.6770 1.1506 1.1506 0.9646 0.9646 0.6676
0.6676 0.5288 0.4817 0.4232 0.3156 0.3178 0.3459
free energy = -0.635472505781E+03 energy without entropy= -0.635529229377E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 19) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.7415: real time 1.7549
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 1.9885: real time 2.0018
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.8708965E-05 (-0.7833126E-07)
number of electron 525.9999673 magnetization
augmentation part -22.6914193 magnetization
free energy = -0.635472514490E+03 energy without entropy= -0.635529244200E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
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121 -88.9201 122 -88.3615 123 -87.9831 124 -88.7702 125 -88.9488
126 -88.5135 127 -88.2544 128 -88.9911 129-106.9414
E-fermi : 0.7000 XC(G=0): -5.6919 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
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240 0.0875 2.00013
241 0.0972 2.00017
242 0.1151 2.00028
243 0.1719 2.00121
244 0.2088 2.00281
245 0.2338 2.00476
246 0.3035 2.01689
247 0.3260 2.02376
248 0.3514 2.03344
249 0.3615 2.03774
250 0.3678 2.04055
251 0.4014 2.05592
252 0.4387 2.06908
253 0.4551 2.07092
254 0.4883 2.06038
255 0.5096 2.03882
256 0.5228 2.01786
257 0.5331 1.99669
258 0.5526 1.94418
259 0.5603 1.91868
260 0.5911 1.78708
261 0.5976 1.75360
262 0.6161 1.64583
263 0.6803 1.16620
264 0.7295 0.75318
265 0.7413 0.65853
266 0.8371 0.09057
267 0.8880 -0.03542
268 0.9388 -0.07061
269 0.9907 -0.05934
270 1.1002 -0.01595
271 1.1450 -0.00723
272 1.2501 -0.00070
273 1.3185 -0.00011
274 1.3719 -0.00002
275 1.4020 -0.00001
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280 1.5472 -0.00000
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312 2.9270 -0.00000
313 2.9508 -0.00000
314 2.9757 -0.00000
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323 3.2204 -0.00000
324 3.2595 -0.00000
325 3.2635 -0.00000
326 3.2838 -0.00000
327 3.2932 -0.00000
328 3.3184 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.046 26.576 -0.002 -0.001 0.001 -0.003 -0.001 0.002
26.576 37.088 -0.003 -0.001 0.001 -0.005 -0.001 0.002
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0.002 0.002 -0.000 -0.000 7.970 -0.000 -0.000 14.871
total augmentation occupancy for first ion, spin component: 1
6.292 -2.500 -0.069 0.003 -0.054 0.030 -0.007 0.020
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1168: real time 0.1234
FORLOC: cpu time 0.2398: real time 0.2398
FORNL : cpu time 0.4157: real time 0.4179
STRESS: cpu time 1.2814: real time 1.2855
FORCOR: cpu time 0.4579: real time 0.4578
FORHAR: cpu time 0.2787: real time 0.2787
MIXING: cpu time 0.0164: real time 0.0164
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 40909.26336 42007.47462-51448.83231 -23.52644 -6.89818 14.20449
Hartree 44242.81513 44769.56351-42979.95069 -15.41514 -2.40797 2.35921
E(xc) -1681.97961 -1681.87864 -1680.49498 -0.02706 0.04436 -0.29948
Local -91727.04787-93441.28717 87855.92375 37.89024 10.65028 -19.88814
n-local 5115.40214 5183.79813 5028.02332 0.33120 -1.04757 6.44660
augment -576.80101 -592.22609 -577.85977 -0.04420 0.09218 -0.17991
Kinetic 3613.44602 3712.68592 3730.97873 -0.46425 0.94726 -2.30403
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 18.7499304 81.7820637 51.4398295 -1.2556464 1.3803593 0.3387409
in kB 6.1025657 26.6177211 16.7421923 -0.4086770 0.4492674 0.1102505
external PRESSURE = 16.4874930 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.102E+02 -.170E+02 -.138E+03 0.983E+01 0.174E+02 0.138E+03 0.502E+00 -.189E+00 0.367E+00 -.145E-03 0.642E-04 -.292E-04
-.163E+01 -.234E+01 0.155E+03 0.144E+01 0.234E+01 -.155E+03 0.772E-01 0.491E-01 -.398E+00 -.200E-03 -.704E-05 0.134E-03
-.322E+01 -.202E+01 0.245E+03 0.325E+01 0.181E+01 -.246E+03 -.213E-01 0.135E+00 0.466E+00 -.142E-03 0.452E-04 0.460E-04
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-.985E+01 -.553E+01 0.167E+03 0.102E+02 0.578E+01 -.168E+03 -.261E+00 -.173E+00 0.708E-01 -.513E-05 -.390E-04 0.113E-03
-.396E+00 -.346E+01 0.255E+03 0.385E+00 0.343E+01 -.256E+03 0.305E-01 -.151E-01 0.952E+00 0.590E-04 -.311E-04 0.243E-05
-.484E+02 -.307E+02 -.257E+03 0.498E+02 0.326E+02 0.257E+03 -.174E+01 -.200E+01 0.122E+01 0.872E-05 0.354E-04 -.116E-03
-.965E+01 -.181E+01 0.841E+02 0.960E+01 0.116E+01 -.859E+02 -.344E+00 0.706E+00 0.299E+01 0.390E-04 -.318E-04 0.209E-04
-.347E+02 -.113E+01 0.848E+02 0.337E+02 0.109E+01 -.855E+02 0.356E+01 0.297E-01 -.953E+00 0.108E-03 -.620E-04 0.102E-03
-.258E+00 0.202E+00 0.328E+03 0.229E+00 -.219E+00 -.331E+03 0.241E-01 -.575E-02 0.249E+01 0.858E-04 -.868E-04 -.162E-03
-.761E+02 -.375E+01 -.399E+03 0.783E+02 0.371E+01 0.402E+03 -.226E+01 0.172E+00 -.324E+01 0.558E-04 -.842E-05 0.412E-04
-.386E+01 -.255E+02 -.625E+03 0.580E+01 0.281E+02 0.622E+03 -.101E+01 -.177E+01 0.251E+01 -.125E-03 0.135E-03 -.692E-03
-----------------------------------------------------------------------------------------------
0.953E+01 -.378E+00 -.100E+03 -.540E-12 -.178E-13 0.796E-12 -.950E+01 0.372E+00 0.100E+03 -.857E-04 -.144E-04 0.596E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96439 2.00231 12.30074 0.093242 0.291404 0.305945
2.88020 1.92013 8.39306 -0.114279 0.044172 -0.117311
0.96007 1.92013 7.02047 0.002190 -0.077454 -0.065815
2.87290 1.87284 13.66209 0.078244 0.121058 0.012734
0.95952 0.00605 11.10061 0.010026 0.087965 -0.240984
2.88020 0.00000 9.74976 -0.733069 0.005900 -0.920934
0.96007 0.00000 5.64686 -0.041925 0.009453 0.035854
2.03286 0.00590 14.65301 -0.005911 0.055586 0.447706
1.01168 5.77172 12.42377 -0.210490 -0.108300 0.099576
2.88020 5.76040 8.39306 0.015909 0.010961 -0.089696
0.96007 5.76040 7.02047 -0.007675 -0.019922 -0.025039
2.91555 5.69848 13.72791 0.309882 0.119435 0.097012
0.96233 3.92549 11.01933 0.041928 -0.134871 0.070336
2.88020 3.84027 9.74976 0.213270 -0.037183 -0.691066
0.96007 3.84027 5.64686 0.040794 0.009994 0.090472
3.77714 3.77083 14.56647 0.213023 -0.033774 0.320240
1.00959 9.57768 12.41834 -0.175237 0.100742 0.137288
2.88020 9.60067 8.39306 0.023757 -0.024139 -0.049494
0.96007 9.60067 7.02047 -0.044665 0.080826 0.050495
2.91276 9.66424 13.73464 0.266777 -0.119032 0.073419
0.96667 7.67207 11.10379 -0.006887 -0.036214 -0.107852
2.88020 7.68054 9.74976 -0.145542 0.033327 -0.581703
0.96007 7.68054 5.64686 -0.015225 -0.015064 -0.053781
3.78438 7.68102 14.45039 0.348183 0.026508 0.197631
0.97959 13.37193 12.28368 -0.151206 -0.226091 0.531885
2.88020 13.44094 8.39306 -0.127646 -0.022447 -0.086010
0.96007 13.44094 7.02047 -0.039173 0.045813 0.048032
2.87340 13.49430 13.66643 0.015356 -0.043192 -0.010155
0.95956 11.43354 11.04763 0.027311 0.160884 -0.087198
2.88020 11.52081 9.74976 0.119308 0.031311 -0.671186
0.96007 11.52081 5.64686 0.023124 -0.026276 0.017333
3.78143 11.59819 14.54913 0.248567 0.010636 0.309340
4.81118 1.82291 12.32220 -0.051134 -0.147698 0.283943
6.72047 1.92013 8.39306 0.138930 0.034779 -0.118037
4.80034 1.92013 7.02047 0.013925 0.020801 0.080420
6.73864 1.87896 13.65235 -0.081265 0.327014 0.149316
4.79644 0.00535 10.92347 -0.011762 0.053566 0.369917
6.72047 0.00000 9.74976 0.743321 -0.030392 -0.794076
4.80034 0.00000 5.64686 -0.005491 -0.008668 -0.068450
7.63521 0.04315 14.65677 -0.153957 -0.180964 0.225305
4.82538 5.73448 12.27888 -0.162496 0.049989 0.112259
6.72047 5.76040 8.39306 -0.000944 0.023787 -0.079928
4.80034 5.76040 7.02047 -0.006890 -0.020087 0.000544
6.71175 5.75877 13.66544 -0.317274 0.133055 0.421314
4.79826 3.76181 11.05133 0.002038 0.088045 -0.043693
6.72047 3.84027 9.74976 -0.196237 0.012668 -0.616526
4.80034 3.84027 5.64686 -0.005461 0.018114 -0.070390
6.06030 3.80768 14.73153 -0.017712 0.061107 0.415588
4.82194 9.63254 12.27369 -0.143687 -0.037711 0.162809
6.72047 9.60067 8.39306 0.000608 -0.028972 -0.051496
4.80034 9.60067 7.02047 -0.009703 0.009998 0.011784
6.70943 9.69364 13.66540 -0.312472 -0.030201 0.412165
4.79750 7.68603 11.02366 0.004254 -0.023621 -0.012248
6.72047 7.68054 9.74976 0.176668 0.025257 -0.481818
4.80034 7.68054 5.64686 0.019196 0.013523 0.118234
6.04773 7.73427 14.69185 0.035815 -0.181312 0.360407
4.81181 13.55762 12.31553 -0.071861 0.159157 0.325284
6.72047 13.44094 8.39306 0.148672 -0.012767 -0.098570
4.80034 13.44094 7.02047 0.013150 -0.027373 0.096257
6.74670 13.55166 13.63058 0.036337 -0.305820 0.298986
4.79792 11.61010 11.06503 -0.011962 -0.079996 -0.097921
6.72047 11.52081 9.74976 -0.081364 -0.017346 -0.563880
4.80034 11.52081 5.64686 -0.013813 -0.022117 -0.095969
6.05424 11.63960 14.76547 0.134011 -0.135997 0.386282
8.64574 2.00019 12.30267 0.006942 0.301558 0.275589
10.56074 1.92013 8.39306 -0.160490 0.061706 -0.243368
8.64061 1.92013 7.02047 -0.018637 -0.081963 -0.054167
10.55393 1.87602 13.63622 -0.146398 -0.198245 0.319834
8.65533 0.00492 11.10080 0.006518 0.056031 -0.216510
10.56074 0.00000 9.74976 -1.540200 -0.195480 -1.322833
8.64061 0.00000 5.64686 0.012418 0.014656 0.024349
9.89644 0.00407 14.81404 0.042806 -0.023973 0.517453
8.67393 5.77242 12.42426 -0.240541 -0.112517 0.085032
10.56074 5.76040 8.39306 -0.033588 -0.075161 -0.185758
8.64061 5.76040 7.02047 0.018106 -0.018550 -0.019716
10.58946 5.68584 13.70642 0.349504 0.234013 0.036188
8.64447 3.92463 11.02001 -0.013995 -0.148008 0.071500
10.56074 3.84027 9.74976 0.217034 0.006329 -0.631074
8.64061 3.84027 5.64686 -0.019516 0.020171 0.089048
11.47273 3.77219 14.55861 0.164638 -0.062983 0.240755
8.68136 9.57448 12.43131 -0.107751 0.124980 0.190709
10.56074 9.60067 8.39306 0.054640 -0.097431 -0.211931
8.64061 9.60067 7.02047 0.042163 0.053151 0.054495
10.58385 9.67118 13.78455 -0.125488 -0.341630 0.532377
8.64730 7.67359 11.10463 0.077453 -0.013795 -0.075264
10.56074 7.68054 9.74976 -1.174159 0.197849 -1.096975
8.64061 7.68054 5.64686 0.002238 -0.016481 -0.082144
11.44592 7.67357 14.47192 0.241775 0.207589 0.125112
8.67810 13.37631 12.29717 0.073272 -0.276322 0.565747
10.56074 13.44094 8.39306 -0.082493 0.039041 -0.235314
8.64061 13.44094 7.02047 -0.007829 0.063240 0.040076
10.55773 13.42187 13.74194 -0.159961 0.808529 0.221250
8.65180 11.43253 11.05013 0.020254 0.191408 0.000020
10.56074 11.52081 9.74976 -2.085138 0.027402 -1.666996
8.64061 11.52081 5.64686 0.015149 -0.021598 0.034239
11.14051 11.54760 15.31741 -0.045950 0.146370 0.200653
12.48873 1.88144 12.34729 -0.042519 0.135917 0.350228
14.40101 1.92013 8.39306 0.160491 0.076798 -0.237490
12.48088 1.92013 7.02047 0.022568 0.042530 0.117528
14.41921 1.87678 13.62456 0.122561 0.088108 0.475567
12.47824 0.30104 10.74203 -0.073268 -0.226140 0.745967
14.40101 0.00000 9.74976 1.552464 -0.216496 -1.181340
12.48088 0.00000 5.64686 -0.014626 0.015540 -0.100934
15.13853 0.04109 14.82527 -0.172887 -0.278263 0.283303
12.50684 5.67452 12.29684 -0.171052 -0.292290 0.242660
14.40101 5.76040 8.39306 0.037825 -0.074995 -0.188803
12.48088 5.76040 7.02047 0.003487 0.007678 0.039701
14.40034 5.74025 13.64734 -0.271248 0.082802 0.412935
12.48154 3.77321 11.05813 0.022063 0.078461 -0.196306
14.40101 3.84027 9.74976 -0.183225 0.024811 -0.592357
12.48088 3.84027 5.64686 -0.015103 0.014325 -0.109902
13.72942 3.80063 14.72826 0.080890 0.039845 0.425745
12.54881 9.04534 12.33787 -0.134776 -0.711560 0.886881
14.40101 9.60067 8.39306 -0.064796 -0.138154 -0.214172
12.48088 9.60067 7.02047 0.005112 0.004633 0.049246
14.41152 9.68140 13.66617 -0.234585 0.158224 0.774678
12.47497 7.37955 10.80191 0.066554 0.101725 0.600369
14.40101 7.68054 9.74976 1.106651 0.146917 -0.964726
12.48088 7.68054 5.64686 0.015117 -0.005569 0.084675
13.72607 7.71819 14.68338 -0.053383 -0.055294 -0.059600
12.50395 14.19086 12.43750 -0.109555 -0.851217 0.871084
14.40101 13.44094 8.39306 0.069091 0.079909 -0.266298
12.48088 13.44094 7.02047 0.019257 -0.048325 0.135856
14.43537 13.51217 13.65236 -0.295967 -0.032191 0.613758
12.49483 11.49678 10.62599 -0.389320 0.053575 1.213337
14.40101 11.52081 9.74976 2.614234 -0.013532 -1.667622
12.48088 11.52081 5.64686 -0.004831 -0.023129 -0.142869
13.86079 11.58207 15.17831 -0.062938 0.131052 -0.380459
12.29076 11.53783 13.00736 0.929538 0.752590 0.312098
-----------------------------------------------------------------------------------
total drift: 0.024321 -0.006110 0.012457
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -635.4725144899 eV
energy without entropy= -635.5292442003 energy(sigma->0) = -635.49142439
d Force = 0.1162557E+01[ 0.632E+00, 0.169E+01] d Energy = 0.1133428E+01 0.291E-01
d Force = 0.4474578E+03[ 0.444E+03, 0.451E+03] d Ewald = 0.4473689E+03 0.889E-01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2500: real time 0.2499
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.133428 1 .order -1.162557 -1.692830 -0.632284
(g-gl).g = 0.213E+01 g.g = 0.205E+01 gl.gl = 0.273E+01
g(Force) = 0.205E+01 g(Stress)= 0.000E+00 ortho =-0.123E+00
gamma = 0.78141
trial = 0.86794
opt step = 1.61405 (harmonic = 1.38539) maximal distance =0.25542545
next E = -635.725775 (d E = -1.38669)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1953: real time 0.1952
FEWALD: cpu time 0.0141: real time 0.0141
ORTHCH: cpu time 0.4453: real time 0.4508
LOOP+: cpu time 53.5328: real time 53.9457
----------------------------------------- Iteration 10( 1) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2178
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3639: real time 2.3790
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1156: real time 0.1221
MIXING: cpu time 0.0074: real time 0.0074
--------------------------------------------
LOOP: cpu time 2.7350: real time 2.7568
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.6730940E-01 (-0.3887347E+01)
number of electron 525.9999761 magnetization
augmentation part -22.6664076 magnetization
free energy = -0.635539815184E+03 energy without entropy= -0.635575428289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
POTLOK: cpu time 0.2191: real time 0.2191
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6292: real time 2.6421
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1159: real time 0.1233
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0006: real time 3.0209
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1839574E+00 (-0.1965150E+00)
number of electron 525.9999758 magnetization
augmentation part -22.6895209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8613
0.8613
free energy = -0.635723772545E+03 energy without entropy= -0.635804993747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7158: real time 2.7296
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1235
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.0859: real time 3.1071
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1039069E-01 (-0.2354880E-01)
number of electron 525.9999762 magnetization
augmentation part -22.6950366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6731
0.7615 0.5847
free energy = -0.635734163239E+03 energy without entropy= -0.635742574652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7500: real time 2.7650
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1170: real time 0.1257
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.1212: real time 3.1449
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.2583194E-01 (-0.7035699E-02)
number of electron 525.9999759 magnetization
augmentation part -22.6947810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9816
1.3180 1.3180 0.3088
free energy = -0.635708331303E+03 energy without entropy= -0.635765911544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0287: real time 0.0286
EDDAV: cpu time 2.5337: real time 2.5486
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1240
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 2.9049: real time 2.9273
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1350809E-02 (-0.2576395E-02)
number of electron 525.9999760 magnetization
augmentation part -22.6979150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1098
1.6203 1.6203 0.8942 0.3044
free energy = -0.635706980493E+03 energy without entropy= -0.635754180775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2169
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.6769: real time 2.6909
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1252
MIXING: cpu time 0.0083: real time 0.0083
--------------------------------------------
LOOP: cpu time 3.0482: real time 3.0706
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.7584911E-03 (-0.9900771E-03)
number of electron 525.9999760 magnetization
augmentation part -22.6979476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0819
2.1215 1.4295 1.0326 0.3057 0.5201
free energy = -0.635707738984E+03 energy without entropy= -0.635754770754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6608: real time 2.6755
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1248
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 3.0326: real time 3.0556
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.3802972E-03 (-0.5900788E-03)
number of electron 525.9999760 magnetization
augmentation part -22.6978606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0519
2.5218 1.1653 1.1653 0.7695 0.3072 0.3822
free energy = -0.635707358687E+03 energy without entropy= -0.635755227580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.7151: real time 2.7291
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1235
MIXING: cpu time 0.0092: real time 0.0092
--------------------------------------------
LOOP: cpu time 3.0871: real time 3.1084
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1135611E-03 (-0.1615653E-03)
number of electron 525.9999760 magnetization
augmentation part -22.6978580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0455
2.6747 1.2131 1.2131 0.9474 0.6394 0.3033 0.3274
free energy = -0.635707245126E+03 energy without entropy= -0.635755508945E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2180
SETDIJ: cpu time 0.0289: real time 0.0289
EDDAV: cpu time 2.6830: real time 2.6974
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1179: real time 0.1242
MIXING: cpu time 0.0102: real time 0.0102
--------------------------------------------
LOOP: cpu time 3.0589: real time 3.0795
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.2233715E-04 (-0.4320167E-04)
number of electron 525.9999760 magnetization
augmentation part -22.6978434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0854
2.7065 1.5041 1.5041 1.0240 0.8793 0.4434 0.3069 0.3146
free energy = -0.635707222789E+03 energy without entropy= -0.635755932808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
POTLOK: cpu time 0.2192: real time 0.2192
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5706: real time 2.5832
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1172: real time 0.1247
MIXING: cpu time 0.0104: real time 0.0104
--------------------------------------------
LOOP: cpu time 2.9467: real time 2.9668
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.6865535E-05 (-0.1373370E-04)
number of electron 525.9999760 magnetization
augmentation part -22.6977294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0859
2.7122 1.9426 1.3390 1.0585 1.0585 0.6155 0.4251 0.3058 0.3157
free energy = -0.635707229654E+03 energy without entropy= -0.635755552245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2178
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.1580: real time 2.1732
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1236
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 2.5329: real time 2.5555
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1738937E-04 (-0.5157941E-05)
number of electron 525.9999760 magnetization
augmentation part -22.6976881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0636
2.8269 2.1424 1.1570 1.1570 1.1291 0.7146 0.4668 0.4224 0.3054 0.3147
free energy = -0.635707247044E+03 energy without entropy= -0.635755328306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
POTLOK: cpu time 0.2208: real time 0.2208
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7766: real time 1.7905
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1230
MIXING: cpu time 0.0116: real time 0.0116
--------------------------------------------
LOOP: cpu time 2.1548: real time 2.1753
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1181157E-04 (-0.1580711E-05)
number of electron 525.9999760 magnetization
augmentation part -22.6976961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0417
2.9241 2.1491 1.2064 1.2064 1.1344 0.8118 0.5950 0.4413 0.3058 0.3155
0.3693
free energy = -0.635707258855E+03 energy without entropy= -0.635755233713E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 1.6911: real time 1.7059
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1169: real time 0.1240
MIXING: cpu time 0.0120: real time 0.0120
--------------------------------------------
LOOP: cpu time 2.0667: real time 2.0885
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1334951E-04 (-0.4637388E-06)
number of electron 525.9999760 magnetization
augmentation part -22.6977051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0381
2.9298 2.1034 1.3440 1.3440 1.0560 0.8792 0.8367 0.5575 0.4340 0.3057
0.3146 0.3521
free energy = -0.635707272205E+03 energy without entropy= -0.635755337844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 14) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7274: real time 1.7417
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1234
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 2.1031: real time 2.1247
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1585033E-04 (-0.2290400E-06)
number of electron 525.9999760 magnetization
augmentation part -22.6977062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0804
2.8066 1.9893 1.9893 1.6377 1.1132 1.1132 0.8641 0.6270 0.5157 0.4241
0.3057 0.3148 0.3448
free energy = -0.635707288055E+03 energy without entropy= -0.635755352261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 15) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.7811: real time 1.7949
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1235
MIXING: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 2.1580: real time 2.1788
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.2265176E-04 (-0.1890572E-06)
number of electron 525.9999760 magnetization
augmentation part -22.6977038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0901
2.7318 2.7318 1.6911 1.6911 1.1177 1.1177 0.8438 0.8438 0.6207 0.4806
0.4261 0.3057 0.3148 0.3450
free energy = -0.635707310707E+03 energy without entropy= -0.635755386980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 16) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2183
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7257: real time 1.7398
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1232
MIXING: cpu time 0.0141: real time 0.0141
--------------------------------------------
LOOP: cpu time 2.1038: real time 2.1247
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1460340E-04 (-0.9013895E-07)
number of electron 525.9999760 magnetization
augmentation part -22.6976942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1027
3.0134 2.6947 1.6937 1.6937 1.2266 1.2266 0.9548 0.9548 0.6084 0.6084
0.4755 0.4250 0.3057 0.3148 0.3449
free energy = -0.635707325310E+03 energy without entropy= -0.635755379106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 17) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2179
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7812: real time 1.7956
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1235
MIXING: cpu time 0.0148: real time 0.0148
--------------------------------------------
LOOP: cpu time 2.1595: real time 2.1811
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1474893E-04 (-0.7818041E-07)
number of electron 525.9999760 magnetization
augmentation part -22.6976870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1423
3.1603 2.6688 1.8888 1.8888 1.3677 1.3677 1.0271 1.0271 0.7677 0.6847
0.5603 0.4774 0.4253 0.3057 0.3148 0.3448
free energy = -0.635707340059E+03 energy without entropy= -0.635755407024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 18) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2175
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.8000: real time 1.8142
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1231
MIXING: cpu time 0.0157: real time 0.0157
--------------------------------------------
LOOP: cpu time 2.1787: real time 2.1998
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1491902E-04 (-0.1048601E-06)
number of electron 525.9999760 magnetization
augmentation part -22.6976789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
4.3775 2.7578 2.6378 1.6743 1.6743 1.1839 1.1839 0.9573 0.9573 0.6523
0.6523 0.5205 0.4753 0.4250 0.3057 0.3148 0.3448
free energy = -0.635707354978E+03 energy without entropy= -0.635755413009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 19) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7822: real time 1.7962
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.0293: real time 2.0433
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.8933108E-05 (-0.8747031E-07)
number of electron 525.9999760 magnetization
augmentation part -22.6976789 magnetization
free energy = -0.635707363911E+03 energy without entropy= -0.635755424954E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5571 2 -88.2434 3 -87.9669 4 -88.6049 5 -88.6049
6 -88.2621 7 -88.3134 8 -88.5783 9 -88.7696 10 -88.2637
11 -87.9746 12 -88.7362 13 -88.3519 14 -88.2401 15 -88.3525
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51 -87.9806 52 -88.6197 53 -88.1786 54 -88.3268 55 -88.3822
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96 -89.2603 97 -88.5234 98 -88.2773 99 -87.9602 100 -88.5740
101 -88.3635 102 -88.3936 103 -88.2844 104 -88.3415 105 -88.4439
106 -88.3000 107 -87.9849 108 -88.7041 109 -88.1541 110 -88.2958
111 -88.2541 112 -88.4088 113 -89.2145 114 -88.3927 115 -87.9948
116 -89.0916 117 -88.4276 118 -88.4452 119 -88.3640 120 -88.8767
121 -88.9052 122 -88.3797 123 -87.9947 124 -88.7690 125 -88.9116
126 -88.4974 127 -88.2679 128 -89.0791 129-106.9171
E-fermi : 0.6893 XC(G=0): -5.7030 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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238 0.0498 2.00006
239 0.0704 2.00011
240 0.0791 2.00014
241 0.0904 2.00019
242 0.1112 2.00034
243 0.1627 2.00125
244 0.2234 2.00480
245 0.2298 2.00545
246 0.3060 2.02075
247 0.3254 2.02740
248 0.3472 2.03620
249 0.3537 2.03906
250 0.3620 2.04279
251 0.3999 2.05990
252 0.4318 2.06981
253 0.4533 2.07025
254 0.4821 2.05692
255 0.5026 2.03351
256 0.5191 2.00388
257 0.5288 1.98128
258 0.5407 1.94776
259 0.5510 1.91349
260 0.5838 1.76959
261 0.5898 1.73740
262 0.6065 1.63862
263 0.6687 1.17275
264 0.7159 0.77664
265 0.7290 0.67137
266 0.8219 0.10728
267 0.8847 -0.04513
268 0.9226 -0.06979
269 0.9860 -0.05675
270 1.1041 -0.01249
271 1.1699 -0.00353
272 1.2192 -0.00116
273 1.3025 -0.00013
274 1.3603 -0.00002
275 1.3983 -0.00001
276 1.3993 -0.00001
277 1.4300 -0.00000
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292 2.1829 -0.00000
293 2.2663 -0.00000
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295 2.2963 -0.00000
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302 2.6273 -0.00000
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312 2.9386 -0.00000
313 2.9608 -0.00000
314 2.9735 -0.00000
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324 3.2524 -0.00000
325 3.2666 -0.00000
326 3.2828 -0.00000
327 3.2924 -0.00000
328 3.3114 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.045 26.575 -0.002 -0.001 0.001 -0.003 -0.002 0.002
26.575 37.086 -0.002 -0.001 0.001 -0.005 -0.002 0.002
-0.002 -0.002 4.274 -0.000 -0.000 7.969 -0.000 -0.000
-0.001 -0.001 -0.000 4.275 -0.000 -0.000 7.971 -0.000
0.001 0.001 -0.000 -0.000 4.275 -0.000 -0.000 7.970
-0.003 -0.005 7.969 -0.000 -0.000 14.868 -0.001 -0.000
-0.002 -0.002 -0.000 7.971 -0.000 -0.001 14.871 -0.000
0.002 0.002 -0.000 -0.000 7.970 -0.000 -0.000 14.870
total augmentation occupancy for first ion, spin component: 1
6.274 -2.489 -0.057 -0.018 -0.058 0.025 -0.001 0.022
-2.489 1.125 0.058 -0.007 0.026 -0.023 0.006 -0.009
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-0.018 -0.007 -0.094 3.269 -0.028 0.028 -0.804 0.007
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0.022 -0.009 -0.002 0.007 -0.826 0.000 -0.002 0.212
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1163: real time 0.1242
FORLOC: cpu time 0.2401: real time 0.2400
FORNL : cpu time 0.4212: real time 0.4242
STRESS: cpu time 1.2793: real time 1.2837
FORCOR: cpu time 0.4591: real time 0.4590
FORHAR: cpu time 0.2792: real time 0.2792
MIXING: cpu time 0.0165: real time 0.0165
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 40507.53727 41601.98010-51020.73191 -26.07963 -2.71428 6.43522
Hartree 43878.21758 44403.87225-42620.45778 -16.94215 -0.08172 -0.80099
E(xc) -1680.20058 -1680.37070 -1679.06126 -0.02355 0.03282 -0.30452
Local -90959.17998-92668.00608 87073.77956 41.80887 4.41977 -9.83492
n-local 5106.42050 5178.09987 5030.88796 0.20708 -0.75079 5.88497
augment -576.90823 -592.02940 -578.67931 -0.07375 0.11993 0.01198
Kinetic 3611.65158 3709.02743 3717.62307 -0.06044 0.81649 -1.92079
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 11.1899262 76.2252595 47.0121079 -1.1635538 1.8422215 -0.5290490
in kB 3.6420007 24.8091404 15.3010956 -0.3787035 0.5995904 -0.1721903
external PRESSURE = 14.5840789 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.253E+00 0.190E+02 0.224E+01 -.207E+00 -.192E+02 -.792E+00 0.118E-01 -.102E+00 -.116E+01 0.802E-05 -.179E-03 -.145E-04
-.203E+02 0.332E+01 0.658E+02 0.193E+02 -.374E+01 -.669E+02 0.215E+01 0.593E+00 0.763E-01 -.284E-04 -.881E-04 0.132E-03
-.950E-01 0.162E+01 0.326E+03 0.111E+00 -.182E+01 -.328E+03 -.242E-03 0.184E+00 0.168E+01 0.221E-04 -.603E-04 -.103E-03
-.461E+02 0.273E+02 -.343E+03 0.461E+02 -.269E+02 0.342E+03 -.527E-01 -.367E+00 0.128E+01 0.257E-04 -.155E-03 0.452E-04
-.503E+01 -.672E+02 -.137E+03 0.566E+01 0.684E+02 0.136E+03 -.599E+00 -.240E+01 0.218E+01 -.879E-05 0.527E-04 -.495E-04
-.859E+01 -.460E+01 0.166E+03 0.890E+01 0.486E+01 -.166E+03 -.270E+00 -.174E+00 0.121E+00 0.181E-04 0.626E-05 0.142E-03
-.278E+00 -.266E+01 0.253E+03 0.252E+00 0.262E+01 -.254E+03 0.454E-01 0.380E-03 0.914E+00 -.686E-06 0.282E-04 0.124E-04
-.496E+02 -.297E+02 -.255E+03 0.510E+02 0.316E+02 0.255E+03 -.160E+01 -.186E+01 0.994E+00 -.168E-04 -.273E-05 -.462E-04
-.902E+01 0.797E+00 0.823E+02 0.961E+01 -.153E+01 -.840E+02 -.233E+01 0.858E+00 0.155E+01 0.418E-04 -.397E-04 0.747E-04
-.312E+02 -.121E+01 0.853E+02 0.303E+02 0.117E+01 -.856E+02 0.345E+01 0.372E-01 -.143E+01 0.131E-03 -.630E-04 0.149E-03
-.193E+00 0.140E+00 0.327E+03 0.150E+00 -.165E+00 -.329E+03 0.359E-01 -.774E-02 0.247E+01 0.109E-04 -.642E-04 -.143E-03
-.733E+02 -.171E+01 -.393E+03 0.755E+02 0.163E+01 0.396E+03 -.239E+01 0.183E+00 -.386E+01 0.207E-04 -.223E-04 0.882E-04
-.614E+01 -.144E+02 -.631E+03 0.797E+01 0.156E+02 0.628E+03 -.756E+00 -.112E+01 0.345E+01 -.785E-04 0.295E-04 -.393E-03
-----------------------------------------------------------------------------------------------
0.105E+02 -.132E+01 -.978E+02 0.384E-12 -.568E-13 0.341E-12 -.105E+02 0.131E+01 0.978E+02 -.197E-03 -.102E-03 0.208E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96661 2.00967 12.30622 0.082694 0.208540 0.406218
2.88020 1.92013 8.39306 -0.106473 0.044450 -0.110661
0.96007 1.92013 7.02047 -0.002344 -0.081250 -0.067556
2.87168 1.87089 13.68087 0.085283 0.167435 -0.042440
0.95982 0.01201 11.10432 0.006701 0.038780 -0.220833
2.88020 0.00000 9.74976 -0.675746 0.012881 -0.855598
0.96007 0.00000 5.64686 -0.035055 0.012418 0.027713
2.04678 0.00874 14.68967 -0.122288 0.001857 0.389157
1.01755 5.77284 12.41827 -0.338121 -0.156940 0.266903
2.88020 5.76040 8.39306 0.015843 0.009900 -0.085099
0.96007 5.76040 7.02047 0.000436 -0.013743 -0.038516
2.92204 5.69700 13.73059 0.272655 0.148819 0.122066
0.96348 3.92282 11.02016 0.031999 -0.082610 0.039161
2.88020 3.84027 9.74976 0.220309 -0.043384 -0.694698
0.96007 3.84027 5.64686 0.040834 0.008139 0.093751
3.77016 3.76915 14.60077 0.286970 -0.014257 0.243578
1.01742 9.57423 12.41298 -0.319535 0.162751 0.317711
2.88020 9.60067 8.39306 0.026251 -0.019273 -0.043021
0.96007 9.60067 7.02047 -0.046935 0.084614 0.058193
2.91644 9.66864 13.73829 0.262547 -0.116271 0.075520
0.96737 7.66960 11.10266 -0.021117 -0.017573 -0.128189
2.88020 7.68054 9.74976 -0.146064 0.033399 -0.602828
0.96007 7.68054 5.64686 -0.021415 -0.022448 -0.045963
3.78213 7.68556 14.47736 0.431306 -0.025125 0.139138
0.98616 13.37020 12.28712 -0.334443 -0.124931 0.693796
2.88020 13.44094 8.39306 -0.117493 -0.023880 -0.073394
0.96007 13.44094 7.02047 -0.048924 0.043446 0.055827
2.87084 13.49359 13.68347 -0.011792 0.011915 -0.012341
0.95861 11.43669 11.05083 0.070431 0.118838 -0.184679
2.88020 11.52081 9.74976 0.118733 0.030919 -0.624890
0.96007 11.52081 5.64686 0.022761 -0.027638 0.011842
3.77506 11.60251 14.58029 0.356028 -0.052163 0.247919
4.81254 1.82109 12.33787 -0.063827 0.006357 0.256320
6.72047 1.92013 8.39306 0.131257 0.036033 -0.111382
4.80034 1.92013 7.02047 0.014541 0.016979 0.071095
6.74056 1.88438 13.66674 -0.040851 0.321633 0.161220
4.79545 0.00548 10.93836 -0.009542 0.085658 0.226510
6.72047 0.00000 9.74976 0.691474 -0.030622 -0.704632
4.80034 0.00000 5.64686 -0.005444 -0.008034 -0.056745
7.61752 0.04066 14.68941 -0.034815 -0.164723 0.119267
4.82485 5.73772 12.28211 -0.197136 0.052298 0.089015
6.72047 5.76040 8.39306 0.004320 0.022407 -0.075149
4.80034 5.76040 7.02047 -0.008079 -0.023778 -0.001412
6.69586 5.75340 13.66789 -0.192669 0.123451 0.523033
4.79784 3.76974 11.05173 0.000219 -0.047351 0.024396
6.72047 3.84027 9.74976 -0.196105 0.005888 -0.605492
4.80034 3.84027 5.64686 -0.004904 0.020512 -0.066232
6.06391 3.80259 14.78630 -0.021253 0.134281 0.278210
4.82213 9.62870 12.27736 -0.181084 -0.045729 0.170444
6.72047 9.60067 8.39306 0.005380 -0.026407 -0.047128
4.80034 9.60067 7.02047 -0.012595 0.014917 0.012335
6.69675 9.69415 13.66606 -0.233417 -0.114253 0.549720
4.79707 7.68554 11.02399 0.007889 -0.019629 -0.007274
6.72047 7.68054 9.74976 0.192892 0.032333 -0.479812
4.80034 7.68054 5.64686 0.014520 0.012814 0.114000
6.05659 7.72651 14.75108 0.043601 -0.080364 0.184284
4.80696 13.56365 12.32976 0.011273 -0.049072 0.341413
6.72047 13.44094 8.39306 0.144433 -0.015241 -0.090426
4.80034 13.44094 7.02047 0.012309 -0.020604 0.089384
6.74960 13.54297 13.64736 -0.023711 -0.358566 0.312702
4.79702 11.60185 11.06818 -0.010521 0.078714 -0.072483
6.72047 11.52081 9.74976 -0.078643 -0.014505 -0.502911
4.80034 11.52081 5.64686 -0.012185 -0.025154 -0.088317
6.05975 11.63483 14.82702 0.131475 -0.142343 0.206519
8.65312 2.00718 12.30687 -0.079389 0.225047 0.364687
10.56074 1.92013 8.39306 -0.159539 0.059667 -0.231183
8.64061 1.92013 7.02047 -0.018333 -0.081026 -0.054329
10.55201 1.87014 13.64790 -0.147961 -0.240636 0.437345
8.65862 0.01042 11.10417 -0.026208 -0.012961 -0.176461
10.56074 0.00000 9.74976 -1.350618 -0.167049 -1.217390
8.64061 0.00000 5.64686 0.013665 0.014827 0.016385
9.89310 0.00691 14.87443 -0.043819 0.176643 0.463403
8.67455 5.77384 12.41833 -0.342261 -0.171494 0.253262
10.56074 5.76040 8.39306 -0.047281 -0.084311 -0.187354
8.64061 5.76040 7.02047 0.014695 -0.019863 -0.028521
10.59409 5.68390 13.70286 0.353886 0.335316 0.109898
8.64524 3.92178 11.02041 -0.021006 -0.098134 0.046381
10.56074 3.84027 9.74976 0.233056 0.006202 -0.617937
8.64061 3.84027 5.64686 -0.020384 0.017935 0.094214
11.46920 3.77204 14.58888 0.174232 -0.087164 0.125062
8.69020 9.57112 12.43184 -0.262976 0.184143 0.329736
10.56074 9.60067 8.39306 0.066317 -0.057526 -0.163004
8.64061 9.60067 7.02047 0.044588 0.037553 0.060957
10.57182 9.68159 13.81743 -0.012679 -0.303127 0.385625
8.64946 7.67147 11.10405 0.069952 0.025253 -0.083680
10.56074 7.68054 9.74976 -1.222281 0.227239 -1.129453
8.64061 7.68054 5.64686 -0.001997 -0.014973 -0.079813
11.43828 7.68930 14.50323 0.272119 0.036021 -0.024279
8.68815 13.37542 12.30796 0.035722 -0.201010 0.631789
10.56074 13.44094 8.39306 -0.048856 0.005753 -0.188124
8.64061 13.44094 7.02047 -0.004714 0.069165 0.044693
10.55638 13.44558 13.78133 -0.222630 0.795764 0.038061
8.65309 11.43569 11.05390 0.031035 0.168220 -0.033230
10.56074 11.52081 9.74976 -0.641594 -0.004487 -1.014846
8.64061 11.52081 5.64686 0.014472 -0.021404 0.033508
11.13568 11.57245 15.35180 -0.092028 0.027049 0.199590
12.49014 1.89767 12.36210 -0.049321 0.232751 0.482465
14.40101 1.92013 8.39306 0.154380 0.076593 -0.231781
12.48088 1.92013 7.02047 0.024337 0.038489 0.111915
14.42113 1.87792 13.63680 0.181551 0.026670 0.612549
12.48080 0.33904 10.75383 -0.140916 -0.343794 0.357476
14.40101 0.00000 9.74976 1.447184 -0.209795 -1.074270
12.48088 0.00000 5.64686 -0.014281 0.021532 -0.086704
15.14342 0.04659 14.88420 -0.187360 -0.252258 0.065965
12.50705 5.65182 12.30635 -0.237435 -0.118877 0.252914
14.40101 5.76040 8.39306 0.053433 -0.083465 -0.198626
12.48088 5.76040 7.02047 0.005277 0.017604 0.036252
14.38550 5.73134 13.64570 -0.103640 0.090807 0.555286
12.48163 3.78347 11.06401 0.032202 -0.141797 -0.351129
14.40101 3.84027 9.74976 -0.193624 0.024465 -0.556915
12.48088 3.84027 5.64686 -0.014664 0.013352 -0.111238
13.73313 3.79416 14.78313 0.111887 0.101349 0.277592
12.55737 8.89662 12.34928 -0.111987 0.553493 2.051190
14.40101 9.60067 8.39306 -0.087723 -0.144662 -0.196667
12.48088 9.60067 7.02047 0.002392 0.025877 0.044708
14.41021 9.69493 13.68502 -0.349701 -0.019284 0.699984
12.47522 7.32514 10.77787 0.057626 -0.306310 0.282193
14.40101 7.68054 9.74976 1.174320 0.167846 -0.980344
12.48088 7.68054 5.64686 0.015755 -0.017426 0.078263
13.73183 7.71429 14.73334 -0.032189 0.014075 -0.365915
12.48723 14.26699 12.47291 0.033062 -1.176885 1.185847
14.40101 13.44094 8.39306 0.033793 0.086815 -0.261393
12.48088 13.44094 7.02047 0.019184 -0.038743 0.131200
14.42818 13.51451 13.68555 -0.206557 0.080031 0.557085
12.55327 11.48567 10.74406 -1.748439 0.121131 -0.123053
14.40101 11.52081 9.74976 2.584919 -0.005442 -1.676418
12.48088 11.52081 5.64686 -0.007441 -0.032671 -0.132161
13.86823 11.58523 15.28475 -0.145757 0.105000 -0.865744
12.27940 11.56593 13.05762 1.079706 0.151382 0.846227
-----------------------------------------------------------------------------------
total drift: 0.029673 -0.013221 -0.008114
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -635.7073639114 eV
energy without entropy= -635.7554249545 energy(sigma->0) = -635.72338426
d Force = 0.2460732E+00[-0.514E-01, 0.544E+00] d Energy = 0.2348494E+00 0.112E-01
d Force = 0.3791594E+03[ 0.377E+03, 0.382E+03] d Ewald = 0.3791202E+03 0.392E-01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2503: real time 0.2503
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1952: real time 0.1952
FEWALD: cpu time 0.0140: real time 0.0140
ORTHCH: cpu time 0.4437: real time 0.4490
LOOP+: cpu time 53.2670: real time 53.6890
----------------------------------------- Iteration 11( 1) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3611: real time 2.3741
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1166: real time 0.1235
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7320: real time 2.7518
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.6227105E+00 (-0.6242840E+01)
number of electron 525.9999736 magnetization
augmentation part -22.6654600 magnetization
free energy = -0.636330065437E+03 energy without entropy= -0.636360610766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5766: real time 2.5911
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1238
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9465: real time 2.9683
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2495405E+00 (-0.2696468E+00)
number of electron 525.9999734 magnetization
augmentation part -22.6845315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9114
0.9114
free energy = -0.636579605958E+03 energy without entropy= -0.636647536409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7893: real time 2.8039
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1170: real time 0.1240
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.1615: real time 3.1830
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1618989E-01 (-0.2376653E-01)
number of electron 525.9999738 magnetization
augmentation part -22.6873554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7062
0.7394 0.6729
free energy = -0.636595795851E+03 energy without entropy= -0.636603848980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
POTLOK: cpu time 0.2197: real time 0.2197
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.8029: real time 2.8169
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1252
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.1760: real time 3.1988
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1996265E-01 (-0.6460815E-02)
number of electron 525.9999735 magnetization
augmentation part -22.6858945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9255
1.2288 1.2288 0.3189
free energy = -0.636575833197E+03 energy without entropy= -0.636629225385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2181
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5692: real time 2.5831
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1238
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 2.9407: real time 2.9624
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1206147E-02 (-0.2206789E-02)
number of electron 525.9999736 magnetization
augmentation part -22.6880055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0815
1.5521 1.5521 0.9172 0.3045
free energy = -0.636574627049E+03 energy without entropy= -0.636616721568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
POTLOK: cpu time 0.2182: real time 0.2182
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6585: real time 2.6716
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1238
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0310: real time 3.0514
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.6957790E-03 (-0.9002901E-03)
number of electron 525.9999736 magnetization
augmentation part -22.6879487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0662
2.2227 1.1335 1.1335 0.3070 0.5342
free energy = -0.636575322828E+03 energy without entropy= -0.636616130709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
POTLOK: cpu time 0.2188: real time 0.2188
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6972: real time 2.7115
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1167: real time 0.1255
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 3.0708: real time 3.0939
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.4704845E-03 (-0.3778724E-03)
number of electron 525.9999736 magnetization
augmentation part -22.6875665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0605
2.5016 1.1284 1.1284 0.8582 0.3082 0.4384
free energy = -0.636574852344E+03 energy without entropy= -0.636617494580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2171
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.7304: real time 2.7449
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1235
MIXING: cpu time 0.0092: real time 0.0092
--------------------------------------------
LOOP: cpu time 3.1023: real time 3.1239
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.8424337E-05 (-0.6979913E-04)
number of electron 525.9999736 magnetization
augmentation part -22.6875352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
2.5819 1.2624 1.2624 0.9103 0.7127 0.3065 0.4062
free energy = -0.636574843919E+03 energy without entropy= -0.636618170131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2179
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6594: real time 2.6733
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1241
MIXING: cpu time 0.0098: real time 0.0098
--------------------------------------------
LOOP: cpu time 3.0330: real time 3.0545
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2484601E-05 (-0.2101098E-04)
number of electron 525.9999736 magnetization
augmentation part -22.6874652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0844
2.6420 1.5014 1.5014 0.9386 0.9386 0.3072 0.4453 0.4010
free energy = -0.636574846404E+03 energy without entropy= -0.636618405632E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 10) ---------------------------------------
POTLOK: cpu time 0.2185: real time 0.2184
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5867: real time 2.6008
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1238
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 2.9614: real time 2.9831
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.2761764E-05 (-0.1293060E-04)
number of electron 525.9999736 magnetization
augmentation part -22.6873625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0693
2.6954 1.8083 1.3989 1.0209 1.0209 0.6105 0.4226 0.3073 0.3391
free energy = -0.636574843642E+03 energy without entropy= -0.636617813047E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 11) ---------------------------------------
POTLOK: cpu time 0.2185: real time 0.2184
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.0296: real time 2.0442
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.2776: real time 2.2921
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.4725807E-05 (-0.4849606E-05)
number of electron 525.9999736 magnetization
augmentation part -22.6873625 magnetization
free energy = -0.636574848368E+03 energy without entropy= -0.636617742575E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
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121 -88.8616 122 -88.3811 123 -88.0031 124 -88.8038 125 -88.9389
126 -88.5135 127 -88.2789 128 -89.0906 129-106.8936
E-fermi : 0.6808 XC(G=0): -5.7216 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
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250 0.3599 2.04570
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253 0.4514 2.06887
254 0.4754 2.05544
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256 0.5187 1.98545
257 0.5238 1.97244
258 0.5332 1.94496
259 0.5483 1.89248
260 0.5784 1.75353
261 0.5834 1.72616
262 0.5955 1.65453
263 0.6520 1.24090
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268 0.9338 -0.07045
269 1.0013 -0.04590
270 1.1120 -0.00937
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327 3.2958 -0.00000
328 3.3080 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.043 26.572 -0.002 -0.001 0.001 -0.003 -0.001 0.002
26.572 37.083 -0.002 -0.001 0.001 -0.004 -0.001 0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1165: real time 0.1239
FORLOC: cpu time 0.2391: real time 0.2391
FORNL : cpu time 0.4211: real time 0.4234
STRESS: cpu time 1.2797: real time 1.2840
FORCOR: cpu time 0.4597: real time 0.4596
FORHAR: cpu time 0.2795: real time 0.2794
MIXING: cpu time 0.0113: real time 0.0113
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 40078.48435 41164.34644-50561.34012 -20.33943 -5.49534 20.70776
Hartree 43462.83676 44000.26191-42203.32111 -14.49336 -1.72707 5.70484
E(xc) -1679.18138 -1679.21513 -1678.10956 -0.04073 0.04630 -0.25557
Local -90112.37076-91825.00812 86199.43678 33.68519 8.90347 -30.16252
n-local 5102.69851 5169.85863 5030.76183 0.69062 -0.77395 6.11727
augment -576.76626 -591.45755 -578.78250 -0.09406 0.11867 -0.19706
Kinetic 3608.25433 3707.80863 3709.67237 -0.30952 0.50704 -2.11383
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 7.6073328 70.2465898 41.9694736 -0.9012849 1.5791164 -0.1991197
in kB 2.4759691 22.8632545 13.6598625 -0.2933424 0.5139572 -0.0648078
external PRESSURE = 12.9996954 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.104E+02 -.154E+01 -.968E+02 0.554E-12 0.207E-12 0.796E-12 -.103E+02 0.155E+01 0.969E+02 -.693E-02 -.444E-02 -.761E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97215 2.02483 12.32982 -0.013087 -0.026074 0.274674
2.88020 1.92013 8.39306 -0.105555 0.042514 -0.108093
0.96007 1.92013 7.02047 -0.005713 -0.077371 -0.070272
2.87505 1.87780 13.69136 0.012691 0.047197 0.145505
0.96036 0.01790 11.09597 -0.012774 -0.039130 0.119805
2.88020 0.00000 9.74976 -0.552842 0.006101 -0.781578
0.96007 0.00000 5.64686 -0.021365 0.009968 0.022901
2.05009 0.01073 14.73330 -0.084554 0.020916 0.236735
1.00488 5.76589 12.42769 -0.203674 -0.055085 0.323553
2.88020 5.76040 8.39306 0.006055 0.009541 -0.082752
0.96007 5.76040 7.02047 0.003838 -0.019832 -0.046094
2.93976 5.70331 13.73837 0.007227 0.053723 0.137392
0.96581 3.91699 11.02263 -0.024033 -0.005353 0.074813
2.88020 3.84027 9.74976 0.233600 -0.042013 -0.684129
0.96007 3.84027 5.64686 0.043130 0.009179 0.099527
3.77958 3.76733 14.63569 0.180355 0.071288 0.142497
1.00698 9.57991 12.42498 -0.315979 0.128281 0.320432
2.88020 9.60067 8.39306 0.019381 -0.017184 -0.041485
0.96007 9.60067 7.02047 -0.057747 0.071891 0.066512
2.93178 9.66588 13.74445 0.053528 -0.056510 0.118319
0.96679 7.66708 11.09562 -0.042156 0.008105 0.104801
2.88020 7.68054 9.74976 -0.131721 0.034383 -0.606214
0.96007 7.68054 5.64686 -0.016290 -0.021749 -0.051855
3.80178 7.68737 14.50223 0.303739 -0.028684 0.102422
0.97415 13.36291 12.32347 -0.403306 0.057241 0.408399
2.88020 13.44094 8.39306 -0.111527 -0.021502 -0.072942
0.96007 13.44094 7.02047 -0.055669 0.047969 0.049327
2.86855 13.49371 13.69426 -0.027988 0.011072 0.210554
0.96143 11.44462 11.04390 0.003462 0.084608 0.038258
2.88020 11.52081 9.74976 0.153301 0.040703 -0.632079
0.96007 11.52081 5.64686 0.026790 -0.027918 0.015095
3.78826 11.60284 14.61330 0.250821 -0.031664 0.129676
4.81032 1.82019 12.36093 0.017179 0.137189 0.123940
6.72047 1.92013 8.39306 0.125222 0.037136 -0.106355
4.80034 1.92013 7.02047 0.014159 0.013128 0.059371
6.73984 1.90378 13.68428 -0.007093 0.127740 0.255513
4.79433 0.00976 10.95944 0.006782 0.019965 0.111839
6.72047 0.00000 9.74976 0.571504 -0.028251 -0.616016
4.80034 0.00000 5.64686 -0.002582 -0.005671 -0.047412
7.60397 0.03092 14.71711 0.023950 0.008901 -0.027501
4.81483 5.74247 12.28863 -0.034485 -0.011598 0.022408
6.72047 5.76040 8.39306 0.010074 0.026708 -0.070667
4.80034 5.76040 7.02047 -0.009152 -0.030280 -0.008723
6.67578 5.75586 13.69519 -0.103853 0.037096 0.381408
4.79757 3.77273 11.05321 -0.000756 -0.103331 0.116706
6.72047 3.84027 9.74976 -0.206792 -0.009018 -0.586930
4.80034 3.84027 5.64686 0.002390 0.022260 -0.056403
6.06529 3.80577 14.83660 0.045560 0.142700 0.253848
4.81337 9.62388 12.28818 -0.038315 0.016320 0.033980
6.72047 9.60067 8.39306 0.002652 -0.028069 -0.038581
4.80034 9.60067 7.02047 -0.008492 0.021647 0.012189
6.67682 9.68888 13.69348 -0.122027 -0.140045 0.441404
4.79717 7.68426 11.02385 0.010281 0.015017 0.022996
6.72047 7.68054 9.74976 0.217753 0.040993 -0.468488
4.80034 7.68054 5.64686 0.016572 0.011069 0.111238
6.06466 7.71737 14.79977 0.110673 0.028725 0.214161
4.80426 13.56527 12.35604 0.095923 -0.144601 0.156997
6.72047 13.44094 8.39306 0.135181 -0.015943 -0.084469
4.80034 13.44094 7.02047 0.012884 -0.017731 0.080567
6.75039 13.51955 13.67394 -0.062754 -0.290058 0.324608
4.79591 11.60020 11.06674 0.005902 0.116622 0.063482
6.72047 11.52081 9.74976 -0.077699 -0.003534 -0.451196
4.80034 11.52081 5.64686 -0.009088 -0.027212 -0.079126
6.06989 11.62465 14.87835 0.131870 -0.139435 0.211634
8.65417 2.02289 12.32758 -0.080117 -0.036689 0.262764
10.56074 1.92013 8.39306 -0.150823 0.045668 -0.231297
8.64061 1.92013 7.02047 -0.018101 -0.079457 -0.052811
10.54346 1.85439 13.67717 -0.103484 -0.096105 0.453018
8.65954 0.01346 11.09776 -0.062485 -0.075662 0.140682
10.56074 0.00000 9.74976 -1.196009 -0.151716 -1.121564
8.64061 0.00000 5.64686 0.014525 0.014251 0.009916
9.88871 0.01748 14.93758 -0.204282 0.293181 0.595220
8.65818 5.76637 12.42679 -0.194141 -0.062928 0.336299
10.56074 5.76040 8.39306 -0.057081 -0.081343 -0.192842
8.64061 5.76040 7.02047 0.015295 -0.018529 -0.032894
10.61455 5.69905 13.70587 -0.012000 0.112436 0.160125
8.64472 3.91506 11.02296 -0.011008 0.004523 0.065385
10.56074 3.84027 9.74976 0.182999 0.011501 -0.617587
8.64061 3.84027 5.64686 -0.026991 0.016428 0.091673
11.47539 3.76766 14.61528 0.094154 -0.030454 0.003601
8.68321 9.57791 12.44837 -0.281717 0.109712 0.275133
10.56074 9.60067 8.39306 0.095511 -0.078853 -0.152401
8.64061 9.60067 7.02047 0.046587 0.040516 0.067312
10.56314 9.67368 13.85836 -0.012522 0.082903 0.319932
8.65434 7.67128 11.09956 -0.014879 0.039138 0.125206
10.56074 7.68054 9.74976 -1.048371 0.228816 -1.032280
8.64061 7.68054 5.64686 0.000478 -0.018490 -0.082531
11.44653 7.70159 14.52299 0.168802 -0.143910 0.123052
8.69664 13.36497 12.34618 -0.066870 0.047693 0.283131
10.56074 13.44094 8.39306 -0.023766 0.013377 -0.197411
8.64061 13.44094 7.02047 0.002449 0.074192 0.044747
10.54454 13.50050 13.80956 -0.032999 0.305255 0.143481
8.65548 11.44607 11.05479 -0.005082 0.087055 0.080567
10.56074 11.52081 9.74976 -0.722918 0.000580 -0.953440
8.64061 11.52081 5.64686 0.005848 -0.026298 0.031020
11.12792 11.59041 15.38460 -0.180352 0.010660 0.172527
12.48865 1.91996 12.39569 0.026112 0.144271 0.364901
14.40101 1.92013 8.39306 0.144121 0.060708 -0.226123
12.48088 1.92013 7.02047 0.023300 0.038906 0.104721
14.43132 1.88000 13.67505 0.120515 0.005230 0.535677
12.47561 0.34761 10.77927 0.000670 -0.630894 0.707836
14.40101 0.00000 9.74976 1.183778 -0.148590 -0.941833
12.48088 0.00000 5.64686 -0.016040 0.023375 -0.080162
15.13750 0.03788 14.92688 -0.071606 -0.089495 0.105280
12.49553 5.63080 12.32512 -0.007985 -0.156191 0.073558
14.40101 5.76040 8.39306 0.069342 -0.070126 -0.205939
12.48088 5.76040 7.02047 0.000868 0.016281 0.036113
14.37048 5.72984 13.67185 0.001270 -0.040575 0.390363
12.48328 3.78337 11.05072 0.008678 -0.168249 -0.171274
14.40101 3.84027 9.74976 -0.106409 0.011905 -0.570153
12.48088 3.84027 5.64686 -0.014252 0.013436 -0.108414
13.74110 3.79481 14.83348 0.093601 0.086894 0.270111
12.55760 8.82425 12.45757 -0.227193 0.159499 1.432700
14.40101 9.60067 8.39306 -0.104974 -0.121522 -0.162485
12.48088 9.60067 7.02047 0.002886 0.034917 0.043133
14.39217 9.70304 13.73199 0.075289 0.019726 0.560046
12.47823 7.27370 10.77563 0.046741 0.270427 0.569169
14.40101 7.68054 9.74976 1.080211 0.155812 -0.934445
12.48088 7.68054 5.64686 0.016272 -0.021685 0.070170
13.73410 7.71236 14.74882 -0.053756 0.041595 -0.269501
12.47767 14.26019 12.55479 0.018196 -0.558088 0.487679
14.40101 13.44094 8.39306 0.008302 0.063250 -0.232899
12.48088 13.44094 7.02047 0.018710 -0.027705 0.133182
14.41323 13.52000 13.73510 0.049555 0.048046 0.493807
12.50657 11.48419 10.81705 -0.497677 0.198540 -0.826331
14.40101 11.52081 9.74976 1.381615 -0.035276 -1.064497
12.48088 11.52081 5.64686 -0.004094 -0.037463 -0.126445
13.86605 11.59249 15.31350 -0.061979 0.077848 -0.548284
12.32478 11.59217 13.13278 0.689921 -0.115302 0.652480
-----------------------------------------------------------------------------------
total drift: 0.020746 0.005277 0.001704
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -636.5748483680 eV
energy without entropy= -636.6177425748 energy(sigma->0) = -636.58914644
d Force = 0.8686292E+00[ 0.634E+00, 0.110E+01] d Energy = 0.8674845E+00 0.114E-02
d Force = 0.4072877E+03[ 0.406E+03, 0.409E+03] d Ewald = 0.4072945E+03-0.673E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2517: real time 0.2517
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.867484 1 .order -0.868629 -1.103503 -0.633755
(g-gl).g = 0.100E+01 g.g = 0.112E+01 gl.gl = 0.205E+01
g(Force) = 0.112E+01 g(Stress)= 0.000E+00 ortho =-0.689E-01
gamma = 0.49091
trial = 1.01716
opt step = 2.38945 (harmonic = 2.38945) maximal distance =0.25438824
next E = -637.003506 (d E = -1.29614)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1953: real time 0.1953
FEWALD: cpu time 0.0141: real time 0.0141
ORTHCH: cpu time 0.4483: real time 0.4539
LOOP+: cpu time 36.1935: real time 36.4432
----------------------------------------- Iteration 12( 1) ---------------------------------------
POTLOK: cpu time 0.2187: real time 0.2186
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3487: real time 2.3615
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1169: real time 0.1248
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.7209: real time 2.7416
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.4858785E-01 (-0.1180940E+02)
number of electron 525.9999715 magnetization
augmentation part -22.6419379 magnetization
free energy = -0.636526255796E+03 energy without entropy= -0.636541897577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2174
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5622: real time 2.5758
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1231
MIXING: cpu time 0.0070: real time 0.0070
--------------------------------------------
LOOP: cpu time 2.9324: real time 2.9525
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4855795E+00 (-0.5185884E+00)
number of electron 525.9999711 magnetization
augmentation part -22.6783751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9105
0.9105
free energy = -0.637011835338E+03 energy without entropy= -0.637078952292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2180
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7654: real time 2.7790
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1171: real time 0.1242
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.1372: real time 3.1578
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2891765E-01 (-0.4355035E-01)
number of electron 525.9999715 magnetization
augmentation part -22.6817642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7164
0.7164 0.7164
free energy = -0.637040752990E+03 energy without entropy= -0.637032050680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7816: real time 2.7963
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1235
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.1527: real time 3.1742
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.3459153E-01 (-0.1079298E-01)
number of electron 525.9999712 magnetization
augmentation part -22.6797871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9388
1.2462 1.2462 0.3241
free energy = -0.637006161462E+03 energy without entropy= -0.637053626091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
POTLOK: cpu time 0.2185: real time 0.2185
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5299: real time 2.5441
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1245
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 2.9021: real time 2.9244
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.2152828E-02 (-0.4040574E-02)
number of electron 525.9999713 magnetization
augmentation part -22.6825208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0919
1.5673 1.5673 0.9226 0.3103
free energy = -0.637004008634E+03 energy without entropy= -0.637036525285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2183
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.6752: real time 2.6893
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1244
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0473: real time 3.0699
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1484286E-02 (-0.1494198E-02)
number of electron 525.9999713 magnetization
augmentation part -22.6825200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0607
2.1835 1.1390 1.1390 0.3124 0.5294
free energy = -0.637005492920E+03 energy without entropy= -0.637035266422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
POTLOK: cpu time 0.2185: real time 0.2184
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.6940: real time 2.7086
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1237
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 3.0668: real time 3.0888
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.8447960E-03 (-0.6484403E-03)
number of electron 525.9999713 magnetization
augmentation part -22.6820725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0435
2.4679 1.1149 1.1149 0.8426 0.3147 0.4060
free energy = -0.637004648124E+03 energy without entropy= -0.637038060394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
POTLOK: cpu time 0.2186: real time 0.2185
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7657: real time 2.7799
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1160: real time 0.1236
MIXING: cpu time 0.0094: real time 0.0094
--------------------------------------------
LOOP: cpu time 3.1391: real time 3.1608
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4010889E-04 (-0.2029185E-03)
number of electron 525.9999713 magnetization
augmentation part -22.6819990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0291
2.5626 1.2135 1.2135 0.9452 0.6020 0.3100 0.3569
free energy = -0.637004608015E+03 energy without entropy= -0.637038174829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
POTLOK: cpu time 0.2189: real time 0.2189
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6939: real time 2.7076
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1246
MIXING: cpu time 0.0097: real time 0.0097
--------------------------------------------
LOOP: cpu time 3.0683: real time 3.0901
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.5619402E-04 (-0.7903145E-04)
number of electron 525.9999713 magnetization
augmentation part -22.6820023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0759
2.6295 1.5021 1.5021 0.9516 0.9516 0.4321 0.3141 0.3237
free energy = -0.637004551821E+03 energy without entropy= -0.637038691311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2182
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.6738: real time 2.6876
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1171: real time 0.1250
MIXING: cpu time 0.0105: real time 0.0105
--------------------------------------------
LOOP: cpu time 3.0493: real time 3.0708
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.9365991E-05 (-0.3220150E-04)
number of electron 525.9999713 magnetization
augmentation part -22.6818762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0641
2.7014 1.8627 1.3344 1.0273 1.0273 0.5775 0.4143 0.3154 0.3167
free energy = -0.637004561187E+03 energy without entropy= -0.637038000571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
POTLOK: cpu time 0.2227: real time 0.2226
SETDIJ: cpu time 0.0292: real time 0.0292
EDDAV: cpu time 2.6150: real time 2.6290
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1168: real time 0.1233
MIXING: cpu time 0.0118: real time 0.0118
--------------------------------------------
LOOP: cpu time 2.9964: real time 3.0169
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1644421E-04 (-0.1098063E-04)
number of electron 525.9999713 magnetization
augmentation part -22.6818602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0497
2.8259 1.9939 1.2261 1.0740 1.0740 0.7984 0.4675 0.4054 0.3124 0.3196
free energy = -0.637004577631E+03 energy without entropy= -0.637037703699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
POTLOK: cpu time 0.2196: real time 0.2195
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.8860: real time 1.9010
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1168: real time 0.1243
MIXING: cpu time 0.0115: real time 0.0114
--------------------------------------------
LOOP: cpu time 2.2633: real time 2.2860
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1872937E-04 (-0.3358277E-05)
number of electron 525.9999713 magnetization
augmentation part -22.6818748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0174
2.8601 2.0231 1.1442 1.1442 1.1511 0.8946 0.5236 0.3129 0.3190 0.4313
0.3878
free energy = -0.637004596360E+03 energy without entropy= -0.637037847012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 13) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2179
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7263: real time 1.7408
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1169: real time 0.1240
MIXING: cpu time 0.0119: real time 0.0119
--------------------------------------------
LOOP: cpu time 2.1024: real time 2.1239
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1548035E-04 (-0.1126739E-05)
number of electron 525.9999713 magnetization
augmentation part -22.6818834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0340
2.8226 2.0711 1.3764 1.3764 1.0500 1.0500 0.7898 0.5007 0.4140 0.3134
0.3134 0.3300
free energy = -0.637004611841E+03 energy without entropy= -0.637037850291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 14) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 1.7441: real time 1.7581
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1241
MIXING: cpu time 0.0126: real time 0.0126
--------------------------------------------
LOOP: cpu time 2.1198: real time 2.1416
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.2498325E-04 (-0.4300956E-06)
number of electron 525.9999713 magnetization
augmentation part -22.6818929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0547
2.6466 2.3984 1.5824 1.5824 1.0749 1.0749 0.8245 0.6535 0.5161 0.4118
0.3216 0.3102 0.3140
free energy = -0.637004636824E+03 energy without entropy= -0.637037922218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 15) ---------------------------------------
POTLOK: cpu time 0.2185: real time 0.2184
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7073: real time 1.7221
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1241
MIXING: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 2.0846: real time 2.1073
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2391462E-04 (-0.2368749E-06)
number of electron 525.9999713 magnetization
augmentation part -22.6818886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0690
2.6935 2.6935 1.6243 1.6243 1.1017 1.1017 0.8646 0.8646 0.5540 0.4845
0.4114 0.3231 0.3123 0.3123
free energy = -0.637004660739E+03 energy without entropy= -0.637037903968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 16) ---------------------------------------
POTLOK: cpu time 0.2187: real time 0.2186
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.6703: real time 1.6851
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1241
MIXING: cpu time 0.0143: real time 0.0143
--------------------------------------------
LOOP: cpu time 2.0491: real time 2.0714
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2118317E-04 (-0.1193343E-06)
number of electron 525.9999713 magnetization
augmentation part -22.6818765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0754
2.7870 2.7134 1.6490 1.6490 1.2067 1.2067 0.9409 0.9409 0.6576 0.5465
0.4748 0.4114 0.3227 0.3123 0.3123
free energy = -0.637004681922E+03 energy without entropy= -0.637037912397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 17) ---------------------------------------
POTLOK: cpu time 0.2185: real time 0.2184
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7790: real time 1.7921
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1236
MIXING: cpu time 0.0148: real time 0.0148
--------------------------------------------
LOOP: cpu time 2.1580: real time 2.1783
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.2011600E-04 (-0.9162719E-07)
number of electron 525.9999713 magnetization
augmentation part -22.6818685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
2.9961 2.5567 1.8406 1.8406 1.2923 1.2923 0.9923 0.9923 0.7938 0.6296
0.5129 0.4678 0.4111 0.3227 0.3123 0.3123
free energy = -0.637004702038E+03 energy without entropy= -0.637037936887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 18) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2177
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 1.7423: real time 1.7570
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1236
MIXING: cpu time 0.0156: real time 0.0156
--------------------------------------------
LOOP: cpu time 2.1214: real time 2.1433
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.2364625E-04 (-0.1291831E-06)
number of electron 525.9999713 magnetization
augmentation part -22.6818552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1773
3.6536 2.5800 2.5800 1.6501 1.6501 1.1418 1.1418 0.9810 0.9810 0.7455
0.5873 0.4989 0.4647 0.4113 0.3227 0.3123 0.3123
free energy = -0.637004725684E+03 energy without entropy= -0.637037971397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 19) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 1.7959: real time 1.8089
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1238
MIXING: cpu time 0.0164: real time 0.0164
--------------------------------------------
LOOP: cpu time 2.1760: real time 2.1962
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1860492E-04 (-0.1644863E-06)
number of electron 525.9999713 magnetization
augmentation part -22.6818455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2065
4.4479 2.7622 2.4385 1.6516 1.6516 1.2224 1.2224 0.9903 0.9903 0.7873
0.6660 0.5630 0.5023 0.4629 0.4113 0.3227 0.3123 0.3123
free energy = -0.637004744289E+03 energy without entropy= -0.637037977701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 20) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2178
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 1.6666: real time 1.6801
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 1.9138: real time 1.9272
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.4126072E-05 (-0.4446275E-07)
number of electron 525.9999713 magnetization
augmentation part -22.6818455 magnetization
free energy = -0.637004748415E+03 energy without entropy= -0.637037989681E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5365 2 -88.2574 3 -87.9789 4 -88.6001 5 -88.5985
6 -88.2723 7 -88.3189 8 -88.5789 9 -88.7686 10 -88.2753
11 -87.9805 12 -88.6891 13 -88.3486 14 -88.2546 15 -88.3658
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21 -88.6424 22 -88.2967 23 -88.3157 24 -88.9003 25 -88.6752
26 -88.2693 27 -88.0042 28 -88.6602 29 -88.4464 30 -88.2972
31 -88.3332 32 -88.8299 33 -88.4739 34 -88.2519 35 -87.9807
36 -88.5290 37 -88.1041 38 -88.3132 39 -88.3042 40 -88.6269
41 -88.4092 42 -88.2822 43 -87.9963 44 -88.5683 45 -88.2917
46 -88.2751 47 -88.2711 48 -88.3356 49 -88.4450 50 -88.2809
51 -87.9989 52 -88.5900 53 -88.1859 54 -88.3188 55 -88.3978
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81 -88.8481 82 -88.3851 83 -88.0078 84 -89.2523 85 -88.6246
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96 -89.1959 97 -88.5788 98 -88.2796 99 -87.9753 100 -88.6076
101 -88.4296 102 -88.3754 103 -88.3078 104 -88.3405 105 -88.3866
106 -88.3035 107 -87.9988 108 -88.7343 109 -88.1911 110 -88.3182
111 -88.2735 112 -88.4013 113 -89.0619 114 -88.3816 115 -88.0087
116 -89.1714 117 -88.4754 118 -88.4145 119 -88.3734 120 -88.9504
121 -88.8055 122 -88.3806 123 -88.0145 124 -88.8516 125 -88.9843
126 -88.5289 127 -88.2943 128 -89.0944 129-106.8595
E-fermi : 0.6685 XC(G=0): -5.7225 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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235 -0.1237 2.00000
236 -0.0876 2.00000
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238 0.0257 2.00005
239 0.0603 2.00015
240 0.0666 2.00018
241 0.0676 2.00018
242 0.0956 2.00039
243 0.1662 2.00220
244 0.2052 2.00506
245 0.2084 2.00539
246 0.2978 2.02493
247 0.3285 2.03709
248 0.3338 2.03942
249 0.3488 2.04628
250 0.3597 2.05132
251 0.3902 2.06415
252 0.4232 2.07091
253 0.4496 2.06469
254 0.4637 2.05490
255 0.4939 2.01288
256 0.5133 1.96739
257 0.5175 1.95532
258 0.5209 1.94490
259 0.5431 1.86351
260 0.5720 1.72046
261 0.5735 1.71202
262 0.5818 1.66269
263 0.6295 1.32309
264 0.6813 0.89151
265 0.7212 0.57079
266 0.8161 0.05521
267 0.8633 -0.04447
268 0.9499 -0.06301
269 1.0213 -0.03170
270 1.1215 -0.00620
271 1.1932 -0.00131
272 1.2559 -0.00026
273 1.2958 -0.00009
274 1.3504 -0.00002
275 1.3836 -0.00001
276 1.4056 -0.00000
277 1.4545 -0.00000
278 1.4725 -0.00000
279 1.5015 -0.00000
280 1.5237 -0.00000
281 1.5570 -0.00000
282 1.5786 -0.00000
283 1.6277 -0.00000
284 1.7054 -0.00000
285 1.8848 -0.00000
286 1.9280 -0.00000
287 1.9805 -0.00000
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289 2.0589 -0.00000
290 2.1089 -0.00000
291 2.1700 -0.00000
292 2.1896 -0.00000
293 2.2372 -0.00000
294 2.2845 -0.00000
295 2.3372 -0.00000
296 2.3479 -0.00000
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298 2.4601 -0.00000
299 2.5094 -0.00000
300 2.5481 -0.00000
301 2.6029 -0.00000
302 2.6577 -0.00000
303 2.6673 -0.00000
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310 2.8815 -0.00000
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312 2.9260 -0.00000
313 2.9788 -0.00000
314 3.0271 -0.00000
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316 3.0545 -0.00000
317 3.0839 -0.00000
318 3.0950 -0.00000
319 3.1054 -0.00000
320 3.1224 -0.00000
321 3.1487 -0.00000
322 3.1842 -0.00000
323 3.2089 -0.00000
324 3.2500 -0.00000
325 3.2616 -0.00000
326 3.2793 -0.00000
327 3.3001 -0.00000
328 3.3100 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.041 26.569 -0.001 -0.000 0.001 -0.003 -0.000 0.002
26.569 37.079 -0.002 -0.000 0.001 -0.004 -0.000 0.003
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0.001 0.001 -0.000 0.000 4.274 -0.000 0.000 7.968
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0.002 0.003 -0.000 0.000 7.968 -0.000 0.000 14.867
total augmentation occupancy for first ion, spin component: 1
6.188 -2.438 0.059 0.015 0.017 -0.017 -0.011 -0.005
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0.059 0.000 3.474 -0.194 0.007 -0.851 0.059 -0.002
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1166: real time 0.1239
FORLOC: cpu time 0.2394: real time 0.2394
FORNL : cpu time 0.4154: real time 0.4195
STRESS: cpu time 1.2813: real time 1.2855
FORCOR: cpu time 0.4584: real time 0.4584
FORHAR: cpu time 0.2791: real time 0.2790
MIXING: cpu time 0.0180: real time 0.0180
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 39502.04648 40577.25173-49942.54134 -12.92761 -8.61154 39.60851
Hartree 42903.45805 43456.12970-41638.95801 -11.19418 -3.59870 14.29173
E(xc) -1677.93164 -1677.79477 -1676.94426 -0.06309 0.06910 -0.17652
Local -88973.49519-90691.79228 85018.52994 23.02174 14.06484 -57.34268
n-local 5099.00458 5160.46896 5031.49990 1.32822 -0.91397 6.27810
augment -576.73654 -590.92138 -578.99449 -0.12113 0.14367 -0.49545
Kinetic 3604.47370 3706.52128 3699.72297 -0.47429 -0.04994 -2.42870
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.4712125 63.5150148 35.9664833 -0.4303551 1.1034643 -0.2650214
in kB 1.4552517 20.6723195 11.7060610 -0.1400683 0.3591460 -0.0862569
external PRESSURE = 11.2778774 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.863E+01 -.119E+02 -.137E+03 0.837E+01 0.127E+02 0.137E+03 0.108E+00 -.113E+01 0.168E+00 0.195E-04 0.393E-04 -.932E-04
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-----------------------------------------------------------------------------------------------
0.101E+02 -.175E+01 -.947E+02 0.142E-12 0.862E-13 0.682E-12 -.100E+02 0.176E+01 0.948E+02 -.179E-03 -.376E-03 -.318E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97963 2.04529 12.36166 -0.145052 -0.315286 0.106533
2.88020 1.92013 8.39306 -0.104141 0.040720 -0.104187
0.96007 1.92013 7.02047 -0.008069 -0.068287 -0.075721
2.87960 1.88712 13.70551 -0.076162 -0.093304 0.402441
0.96108 0.02585 11.08471 -0.043025 -0.116810 0.552318
2.88020 0.00000 9.74976 -0.392257 -0.003097 -0.682578
0.96007 0.00000 5.64686 -0.006238 0.006259 0.021393
2.05456 0.01342 14.79217 -0.041321 0.034843 0.033542
0.98780 5.75651 12.44039 -0.035850 0.079890 0.377930
2.88020 5.76040 8.39306 -0.006980 0.008952 -0.078794
0.96007 5.76040 7.02047 0.008065 -0.028509 -0.058757
2.96367 5.71182 13.74887 -0.353899 -0.070006 0.196127
0.96897 3.90911 11.02597 -0.097969 0.095845 0.127011
2.88020 3.84027 9.74976 0.251924 -0.041368 -0.669571
0.96007 3.84027 5.64686 0.044376 0.010406 0.106854
3.79228 3.76487 14.68279 0.039074 0.174978 -0.005640
0.99290 9.58757 12.44117 -0.295342 0.082671 0.311554
2.88020 9.60067 8.39306 0.008606 -0.015796 -0.038641
0.96007 9.60067 7.02047 -0.065081 0.055130 0.071642
2.95249 9.66216 13.75275 -0.240863 0.024127 0.206423
0.96602 7.66369 11.08611 -0.073604 0.036755 0.408376
2.88020 7.68054 9.74976 -0.114134 0.036668 -0.610778
0.96007 7.68054 5.64686 -0.014124 -0.018921 -0.054210
3.82830 7.68981 14.53579 0.134992 -0.033912 0.050430
0.95795 13.35308 12.37250 -0.483826 0.250639 0.034111
2.88020 13.44094 8.39306 -0.103416 -0.017129 -0.072603
0.96007 13.44094 7.02047 -0.059320 0.047365 0.035684
2.86546 13.49386 13.70883 -0.053829 0.011486 0.513667
0.96523 11.45533 11.03456 -0.090333 0.047383 0.337143
2.88020 11.52081 9.74976 0.200246 0.054335 -0.639706
0.96007 11.52081 5.64686 0.032237 -0.025655 0.016607
3.80608 11.60330 14.65785 0.111529 -0.006893 -0.034944
4.80732 1.81897 12.39205 0.133388 0.303059 -0.052628
6.72047 1.92013 8.39306 0.116984 0.038822 -0.098463
4.80034 1.92013 7.02047 0.014478 0.006385 0.043190
6.73887 1.92996 13.70795 0.017700 -0.111490 0.373306
4.79280 0.01555 10.98788 0.028519 -0.068662 -0.041922
6.72047 0.00000 9.74976 0.418243 -0.025314 -0.499840
4.80034 0.00000 5.64686 0.001708 -0.002462 -0.034912
7.58569 0.01776 14.75448 0.114258 0.220546 -0.212558
4.80130 5.74886 12.29744 0.199932 -0.098501 -0.082687
6.72047 5.76040 8.39306 0.017533 0.032824 -0.064294
4.80034 5.76040 7.02047 -0.009450 -0.036534 -0.019877
6.64868 5.75917 13.73202 0.003853 -0.084585 0.200727
4.79721 3.77676 11.05519 -0.003718 -0.168835 0.237823
6.72047 3.84027 9.74976 -0.219408 -0.029120 -0.561477
4.80034 3.84027 5.64686 0.009867 0.024537 -0.041462
6.06714 3.81006 14.90447 0.141593 0.153989 0.214181
4.80155 9.61739 12.30277 0.171454 0.093936 -0.163974
6.72047 9.60067 8.39306 0.000953 -0.031373 -0.026185
4.80034 9.60067 7.02047 -0.003710 0.031512 0.010847
6.64992 9.68177 13.73047 0.018305 -0.169437 0.311698
4.79730 7.68252 11.02367 0.013237 0.060814 0.069155
6.72047 7.68054 9.74976 0.250515 0.053194 -0.453426
4.80034 7.68054 5.64686 0.018183 0.008505 0.109112
6.07555 7.70504 14.86545 0.205643 0.172196 0.249728
4.80063 13.56746 12.39149 0.217506 -0.262047 -0.084968
6.72047 13.44094 8.39306 0.121702 -0.016139 -0.076296
4.80034 13.44094 7.02047 0.012979 -0.013877 0.068784
6.75144 13.48797 13.70979 -0.122584 -0.202075 0.343285
4.79440 11.59796 11.06479 0.026131 0.157257 0.239817
6.72047 11.52081 9.74976 -0.076277 0.011592 -0.380246
4.80034 11.52081 5.64686 -0.005572 -0.029561 -0.066359
6.08357 11.61092 14.94760 0.138687 -0.137617 0.211304
8.65558 2.04410 12.35552 -0.075993 -0.362748 0.141794
10.56074 1.92013 8.39306 -0.139318 0.028883 -0.228377
8.64061 1.92013 7.02047 -0.019297 -0.074701 -0.053901
10.53193 1.83315 13.71667 -0.045083 0.099496 0.454919
8.66079 0.01757 11.08911 -0.112764 -0.132971 0.538292
10.56074 0.00000 9.74976 -0.996001 -0.126663 -0.996988
8.64061 0.00000 5.64686 0.016856 0.013447 0.003763
9.88279 0.03174 15.02279 -0.411559 0.453738 0.780876
8.63608 5.75630 12.43821 -0.004634 0.087747 0.425152
10.56074 5.76040 8.39306 -0.068098 -0.070728 -0.199252
8.64061 5.76040 7.02047 0.014618 -0.021896 -0.041995
10.64217 5.71949 13.70994 -0.545861 -0.171193 0.294105
8.64401 3.90599 11.02639 0.000531 0.141393 0.093545
10.56074 3.84027 9.74976 0.109313 0.015879 -0.617128
8.64061 3.84027 5.64686 -0.033540 0.013560 0.090295
11.48375 3.76175 14.65089 -0.017078 0.045426 -0.150178
8.67378 9.58707 12.47068 -0.289793 0.010731 0.201703
10.56074 9.60067 8.39306 0.133903 -0.104212 -0.135771
8.64061 9.60067 7.02047 0.044318 0.043612 0.074101
10.55144 9.66300 13.91358 -0.035921 0.575842 0.253434
8.66092 7.67104 11.09350 -0.138932 0.054365 0.398371
10.56074 7.68054 9.74976 -0.800301 0.212620 -0.900294
8.64061 7.68054 5.64686 0.006467 -0.019985 -0.082533
11.45765 7.71817 14.54966 -0.085223 -0.508162 0.526663
8.70808 13.35086 12.39774 -0.204662 0.314817 -0.166699
10.56074 13.44094 8.39306 0.012654 0.030961 -0.201946
8.64061 13.44094 7.02047 0.008423 0.077814 0.042473
10.52858 13.57460 13.84765 0.129914 -0.324074 0.306184
8.65870 11.46006 11.05600 -0.059463 -0.010283 0.237559
10.56074 11.52081 9.74976 -0.786012 0.008152 -0.860975
8.64061 11.52081 5.64686 -0.003442 -0.031169 0.026271
11.11746 11.61464 15.42886 -0.298709 -0.029570 0.179574
12.48665 1.95002 12.44101 0.123995 0.015687 0.241045
14.40101 1.92013 8.39306 0.129248 0.040615 -0.217143
12.48088 1.92013 7.02047 0.020990 0.041890 0.092803
14.44507 1.88280 13.72666 0.039723 -0.026161 0.423489
12.46859 0.35917 10.81359 0.170726 -0.931468 1.056158
14.40101 0.00000 9.74976 0.860411 -0.068791 -0.776766
12.48088 0.00000 5.64686 -0.018602 0.024447 -0.069570
15.12951 0.02614 14.98445 0.080139 0.132897 0.163938
12.48000 5.60244 12.35044 0.340531 -0.217259 -0.166462
14.40101 5.76040 8.39306 0.087222 -0.047955 -0.214069
12.48088 5.76040 7.02047 -0.004514 0.015635 0.034916
14.35021 5.72781 13.70712 0.139269 -0.225713 0.182078
12.48549 3.78324 11.03279 -0.028535 -0.215235 0.081491
14.40101 3.84027 9.74976 0.018066 -0.003144 -0.590528
12.48088 3.84027 5.64686 -0.013615 0.012211 -0.102665
13.75185 3.79569 14.90140 0.068472 0.082387 0.232457
12.55791 8.72660 12.60367 -0.212593 -0.025983 0.331402
14.40101 9.60067 8.39306 -0.128810 -0.087930 -0.118711
12.48088 9.60067 7.02047 0.002912 0.044246 0.038337
14.36783 9.71399 13.79535 0.580699 0.046945 0.375682
12.48227 7.20430 10.77261 0.015651 0.887937 0.837594
14.40101 7.68054 9.74976 0.935199 0.132619 -0.860985
12.48088 7.68054 5.64686 0.016400 -0.026510 0.062202
13.73717 7.70977 14.76971 -0.030787 0.057589 -0.046268
12.46476 14.25102 12.66526 0.050772 0.215848 -0.392764
14.40101 13.44094 8.39306 -0.024823 0.035556 -0.187266
12.48088 13.44094 7.02047 0.017936 -0.017990 0.129924
14.39306 13.52740 13.80194 0.432193 0.031554 0.428629
12.44358 11.48218 10.91551 0.654894 0.220426 -1.512224
14.40101 11.52081 9.74976 0.245742 -0.058655 -0.437086
12.48088 11.52081 5.64686 0.000431 -0.041971 -0.114995
13.86311 11.60230 15.35230 0.117935 0.023601 -0.011816
12.38600 11.62757 13.23418 0.108565 -0.432467 0.169099
-----------------------------------------------------------------------------------
total drift: 0.033497 0.002477 0.017235
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -637.0047484151 eV
energy without entropy= -637.0379896815 energy(sigma->0) = -637.01582884
d Force = 0.4286600E+00[ 0.230E-02, 0.855E+00] d Energy = 0.4299000E+00-0.124E-02
d Force = 0.5447160E+03[ 0.542E+03, 0.547E+03] d Ewald = 0.5447336E+03-0.175E-01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2509: real time 0.2508
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1953: real time 0.1953
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4443: real time 0.4501
LOOP+: cpu time 55.9582: real time 56.4020
----------------------------------------- Iteration 13( 1) ---------------------------------------
POTLOK: cpu time 0.2184: real time 0.2184
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3357: real time 2.3498
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1182: real time 0.1248
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.7089: real time 2.7296
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4564629E+00 (-0.6372297E+01)
number of electron 525.9999791 magnetization
augmentation part -22.6357214 magnetization
free energy = -0.637461207237E+03 energy without entropy= -0.637476015239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
POTLOK: cpu time 0.2194: real time 0.2194
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6028: real time 2.6155
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1172: real time 0.1248
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9759: real time 2.9960
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2678258E+00 (-0.2937130E+00)
number of electron 525.9999792 magnetization
augmentation part -22.6633883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9201
0.9201
free energy = -0.637729033042E+03 energy without entropy= -0.637745415432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.7094: real time 2.7242
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1236
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.0798: real time 3.1019
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3616774E-02 (-0.1618250E-01)
number of electron 525.9999791 magnetization
augmentation part -22.6627421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8554
0.8554 0.8554
free energy = -0.637732649816E+03 energy without entropy= -0.637764836958E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2178
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.8050: real time 2.8179
DOS: cpu time 0.0004: real time 0.0005
CHARGE: cpu time 0.1163: real time 0.1230
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.1764: real time 3.1958
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.9148011E-03 (-0.5581577E-02)
number of electron 525.9999793 magnetization
augmentation part -22.6638360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9463
1.2173 1.2173 0.4045
free energy = -0.637731735015E+03 energy without entropy= -0.637742448640E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2181
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7644: real time 2.7780
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1243
MIXING: cpu time 0.0082: real time 0.0082
--------------------------------------------
LOOP: cpu time 3.1362: real time 3.1579
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4278912E-02 (-0.2413132E-02)
number of electron 525.9999792 magnetization
augmentation part -22.6640574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1555
2.2286 1.1085 0.9785 0.3066
free energy = -0.637727456104E+03 energy without entropy= -0.637753295623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
POTLOK: cpu time 0.2216: real time 0.2215
SETDIJ: cpu time 0.0287: real time 0.0286
EDDAV: cpu time 2.6014: real time 2.6159
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1255
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 2.9776: real time 3.0009
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.5504787E-03 (-0.1526959E-02)
number of electron 525.9999792 magnetization
augmentation part -22.6643772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0517
2.4027 1.0360 1.0360 0.4846 0.2992
free energy = -0.637728006582E+03 energy without entropy= -0.637747521456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
POTLOK: cpu time 0.2195: real time 0.2195
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.6930: real time 2.7063
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1236
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 3.0673: real time 3.0876
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.8648490E-03 (-0.4752606E-03)
number of electron 525.9999792 magnetization
augmentation part -22.6644286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9952
2.4023 1.0338 1.0338 0.8030 0.3079 0.3902
free energy = -0.637727141733E+03 energy without entropy= -0.637744659870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
POTLOK: cpu time 0.2185: real time 0.2184
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5479: real time 2.5613
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1234
MIXING: cpu time 0.0095: real time 0.0095
--------------------------------------------
LOOP: cpu time 2.9216: real time 2.9421
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.7230284E-04 (-0.1050812E-03)
number of electron 525.9999792 magnetization
augmentation part -22.6642755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0237
2.4712 1.3261 1.3261 0.9261 0.3012 0.4370 0.3780
free energy = -0.637727069431E+03 energy without entropy= -0.637747938438E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
POTLOK: cpu time 0.2187: real time 0.2187
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6385: real time 2.6518
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1160: real time 0.1236
MIXING: cpu time 0.0097: real time 0.0097
--------------------------------------------
LOOP: cpu time 3.0123: real time 3.0333
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.5151849E-04 (-0.4095408E-04)
number of electron 525.9999792 magnetization
augmentation part -22.6641853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0596
2.6987 1.5308 1.5308 0.8127 0.8127 0.4648 0.3023 0.3236
free energy = -0.637727017912E+03 energy without entropy= -0.637746417593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2181
SETDIJ: cpu time 0.0288: real time 0.0287
EDDAV: cpu time 2.6030: real time 2.6163
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1232
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 2.9774: real time 2.9974
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1291512E-04 (-0.2009579E-04)
number of electron 525.9999792 magnetization
augmentation part -22.6641119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0482
2.8235 1.5539 1.5539 0.9632 0.9632 0.5269 0.4306 0.3020 0.3165
free energy = -0.637727030827E+03 energy without entropy= -0.637747154938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2183
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.0654: real time 2.0793
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.3131: real time 2.3269
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.4595735E-05 (-0.5428837E-05)
number of electron 525.9999792 magnetization
augmentation part -22.6641119 magnetization
free energy = -0.637727035423E+03 energy without entropy= -0.637746981857E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5330 2 -88.2606 3 -87.9776 4 -88.6063 5 -88.5822
6 -88.2740 7 -88.3208 8 -88.5919 9 -88.7696 10 -88.2784
11 -87.9776 12 -88.6950 13 -88.3621 14 -88.2664 15 -88.3594
16 -88.7699 17 -88.9287 18 -88.2879 19 -88.0058 20 -88.7382
21 -88.6505 22 -88.3090 23 -88.3127 24 -88.9267 25 -88.6818
26 -88.2728 27 -88.0040 28 -88.6773 29 -88.4711 30 -88.3191
31 -88.3303 32 -88.8635 33 -88.4732 34 -88.2516 35 -87.9848
36 -88.5233 37 -88.1029 38 -88.3035 39 -88.3038 40 -88.6719
41 -88.4154 42 -88.2823 43 -87.9989 44 -88.5566 45 -88.2964
46 -88.2794 47 -88.2742 48 -88.3081 49 -88.4447 50 -88.2827
51 -88.0028 52 -88.5769 53 -88.1934 54 -88.3144 55 -88.3950
56 -88.2386 57 -88.5384 58 -88.2642 59 -87.9914 60 -88.5820
61 -88.3394 62 -88.3353 63 -88.3163 64 -88.2765 65 -88.5336
66 -88.2838 67 -87.9597 68 -88.6732 69 -88.5748 70 -88.3484
71 -88.2978 72 -88.2482 73 -88.7465 74 -88.2981 75 -87.9713
76 -88.7941 77 -88.3663 78 -88.3234 79 -88.3365 80 -88.8786
81 -88.8566 82 -88.3946 83 -88.0099 84 -89.2938 85 -88.6227
86 -88.4035 87 -88.3072 88 -88.9905 89 -88.6270 90 -88.3888
91 -88.0025 92 -88.8781 93 -88.4729 94 -88.4633 95 -88.3491
96 -89.2299 97 -88.6125 98 -88.2792 99 -87.9788 100 -88.6100
101 -88.4069 102 -88.3708 103 -88.3120 104 -88.3356 105 -88.4039
106 -88.3021 107 -87.9990 108 -88.7408 109 -88.2277 110 -88.3201
111 -88.2810 112 -88.3924 113 -89.0277 114 -88.3871 115 -88.0171
116 -89.2482 117 -88.4558 118 -88.4020 119 -88.3766 120 -88.9754
121 -88.8098 122 -88.3812 123 -88.0204 124 -88.8817 125 -88.9955
126 -88.5193 127 -88.2966 128 -89.1163 129-106.8475
E-fermi : 0.6670 XC(G=0): -5.7411 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3705 2.00000
2 -21.3441 2.00000
3 -21.3366 2.00000
4 -21.3187 2.00000
5 -21.2609 2.00000
6 -11.8169 2.00000
7 -11.1464 2.00000
8 -11.1308 2.00000
9 -10.8971 2.00000
10 -10.6308 2.00000
11 -10.5898 2.00000
12 -10.4945 2.00000
13 -10.4320 2.00000
14 -10.1608 2.00000
15 -10.1191 2.00000
16 -10.1060 2.00000
17 -10.0647 2.00000
18 -10.0178 2.00000
19 -9.8204 2.00000
20 -9.7177 2.00000
21 -9.6106 2.00000
22 -9.4813 2.00000
23 -9.4446 2.00000
24 -9.4159 2.00000
25 -9.3823 2.00000
26 -9.3216 2.00000
27 -9.2514 2.00000
28 -9.1149 2.00000
29 -9.1071 2.00000
30 -9.0485 2.00000
31 -9.0090 2.00000
32 -8.9471 2.00000
33 -8.9367 2.00000
34 -8.8716 2.00000
35 -8.8291 2.00000
36 -8.7673 2.00000
37 -8.7560 2.00000
38 -8.7442 2.00000
39 -8.6997 2.00000
40 -8.6449 2.00000
41 -8.5878 2.00000
42 -8.5538 2.00000
43 -8.5406 2.00000
44 -8.4841 2.00000
45 -8.4228 2.00000
46 -8.4093 2.00000
47 -8.3644 2.00000
48 -8.3349 2.00000
49 -8.2599 2.00000
50 -8.2228 2.00000
51 -8.2201 2.00000
52 -8.2013 2.00000
53 -7.9926 2.00000
54 -7.8548 2.00000
55 -7.7944 2.00000
56 -7.7855 2.00000
57 -7.7641 2.00000
58 -7.7163 2.00000
59 -7.6450 2.00000
60 -7.5256 2.00000
61 -7.3734 2.00000
62 -7.3550 2.00000
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1161: real time 0.1243
FORLOC: cpu time 0.2395: real time 0.2395
FORNL : cpu time 0.4158: real time 0.4183
STRESS: cpu time 1.2844: real time 1.2875
FORCOR: cpu time 0.4588: real time 0.4587
FORHAR: cpu time 0.2791: real time 0.2791
MIXING: cpu time 0.0111: real time 0.0110
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 38978.71258 40067.63881-49413.55215 -2.03504 -23.83587 42.13678
Hartree 42408.95976 42957.84759-41144.85758 -6.41289 -8.00258 13.10227
E(xc) -1676.36628 -1676.60843 -1675.72402 -0.09740 0.18167 -0.15159
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augment -576.51875 -590.84670 -578.48512 -0.17367 0.44418 -0.75490
Kinetic 3602.81581 3699.94993 3691.82174 -1.02610 -0.37099 -2.18954
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8961618 59.7784063 28.0278332 0.2047433 -1.2515761 -0.1421560
in kB -0.6171464 19.4561604 9.1222576 0.0666381 -0.4073522 -0.0462677
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
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length of vectors
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-----------------------------------------------------------------------------------------------
0.108E+02 -.235E+01 -.944E+02 -.853E-13 -.122E-12 -.455E-12 -.107E+02 0.235E+01 0.945E+02 0.148E-03 0.478E-02 -.364E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97522 2.03830 12.38799 -0.133529 -0.161092 0.087493
2.88020 1.92013 8.39306 -0.115935 0.035189 -0.080536
0.96007 1.92013 7.02047 -0.013682 -0.069941 -0.069858
2.87767 1.88707 13.73934 0.031227 0.001803 0.299006
0.95884 0.02349 11.11215 -0.048700 -0.103980 0.333472
2.88020 0.00000 9.74976 -0.411770 -0.019387 -0.485245
0.96007 0.00000 5.64686 0.001979 0.005112 0.026303
2.05475 0.01725 14.83067 -0.007341 0.008128 0.034761
0.97499 5.75568 12.47180 0.015425 0.061786 0.220155
2.88020 5.76040 8.39306 -0.012098 0.005146 -0.057888
0.96007 5.76040 7.02047 -0.000910 -0.029088 -0.044201
2.95642 5.71273 13.76759 -0.161000 0.001866 0.176472
0.96482 3.91021 11.03595 -0.050394 0.020160 0.229396
2.88020 3.84027 9.74976 0.226417 -0.041620 -0.550816
0.96007 3.84027 5.64686 0.047401 0.010817 0.091362
3.80257 3.77425 14.71158 0.000971 0.107953 -0.103809
0.96578 9.59746 12.47060 -0.007913 0.024601 0.171213
2.88020 9.60067 8.39306 0.001677 -0.017101 -0.017056
0.96007 9.60067 7.02047 -0.075215 0.056638 0.075065
2.95029 9.66136 13.77074 -0.166602 0.008363 0.160413
0.96095 7.66388 11.10567 -0.053126 0.071128 0.370105
2.88020 7.68054 9.74976 -0.193789 0.042649 -0.476762
0.96007 7.68054 5.64686 -0.012212 -0.018443 -0.059010
3.85312 7.68920 14.55969 0.013734 -0.023139 -0.065254
0.91778 13.36261 12.40496 -0.040982 0.130144 0.057993
2.88020 13.44094 8.39306 -0.111669 -0.008820 -0.053129
0.96007 13.44094 7.02047 -0.068357 0.045377 0.030627
2.86019 13.49467 13.74984 -0.088043 -0.033611 0.247115
0.96195 11.46490 11.04978 -0.113660 0.072274 0.364654
2.88020 11.52081 9.74976 0.169215 0.065149 -0.506323
0.96007 11.52081 5.64686 0.043012 -0.024774 0.010378
3.82405 11.60315 14.68322 0.073351 -0.050420 -0.116018
4.81378 1.83710 12.40802 0.069268 0.017566 0.067850
6.72047 1.92013 8.39306 0.127244 0.032504 -0.080375
4.80034 1.92013 7.02047 0.012190 0.001638 0.047745
6.73937 1.93921 13.74585 -0.109192 0.007953 0.252609
4.79364 0.01485 11.00286 0.021845 -0.041049 0.003818
6.72047 0.00000 9.74976 0.397951 -0.028590 -0.360300
4.80034 0.00000 5.64686 0.007390 -0.006289 -0.035605
7.58150 0.02337 14.76435 0.022097 0.046396 -0.261440
4.80539 5.74668 12.29773 0.115600 -0.065921 0.075509
6.72047 5.76040 8.39306 0.019765 0.033618 -0.050810
4.80034 5.76040 7.02047 -0.013273 -0.035730 -0.021316
6.63216 5.75596 13.76732 0.010743 0.026266 0.088697
4.79675 3.76873 11.07124 0.006346 -0.017014 0.036181
6.72047 3.84027 9.74976 -0.241665 -0.028280 -0.472498
4.80034 3.84027 5.64686 0.014636 0.024468 -0.038308
6.07711 3.82231 14.95980 0.131967 0.030261 0.247627
4.80493 9.61922 12.30159 0.148975 0.127286 0.021557
6.72047 9.60067 8.39306 0.005175 -0.033184 -0.009650
4.80034 9.60067 7.02047 -0.003861 0.029334 0.009630
6.63443 9.66681 13.77277 -0.009638 -0.047282 0.078339
4.79821 7.68524 11.02786 0.011807 0.013614 0.018295
6.72047 7.68054 9.74976 0.286681 0.056348 -0.375731
4.80034 7.68054 5.64686 0.022706 0.009552 0.101506
6.09510 7.70814 14.92164 0.176802 -0.004791 0.327094
4.81193 13.55249 12.40813 0.038487 -0.031342 0.042810
6.72047 13.44094 8.39306 0.124994 -0.008663 -0.061589
4.80034 13.44094 7.02047 0.012826 -0.006176 0.061980
6.74446 13.45583 13.75336 -0.017356 -0.007034 0.219294
4.79510 11.60637 11.07852 0.028662 0.013376 0.075291
6.72047 11.52081 9.74976 -0.076660 0.027439 -0.296630
4.80034 11.52081 5.64686 -0.000527 -0.027886 -0.061547
6.10068 11.59385 15.00361 0.082250 -0.166886 0.314353
8.65172 2.03462 12.38163 0.005572 -0.162749 0.087892
10.56074 1.92013 8.39306 -0.132938 0.004344 -0.180245
8.64061 1.92013 7.02047 -0.013574 -0.071777 -0.049255
10.52199 1.82621 13.76945 -0.038874 0.140263 0.268310
8.65453 0.01183 11.11731 -0.054852 -0.061217 0.277542
10.56074 0.00000 9.74976 -0.719505 -0.016509 -0.593560
8.64061 0.00000 5.64686 0.010249 0.011806 0.001906
9.85348 0.06884 15.12416 -0.130457 0.010591 0.589987
8.62213 5.75554 12.47176 -0.061928 0.092867 0.256415
10.56074 5.76040 8.39306 -0.067115 -0.055291 -0.170901
8.64061 5.76040 7.02047 0.023939 -0.019918 -0.026062
10.62524 5.72147 13.73078 -0.176886 -0.291960 0.149778
8.64361 3.90919 11.03435 0.007266 0.024807 0.243523
10.56074 3.84027 9.74976 0.033369 0.017368 -0.573437
8.64061 3.84027 5.64686 -0.034256 0.008361 0.074436
11.48785 3.76092 14.66356 0.011614 0.117291 -0.183040
8.64989 9.59340 12.49705 -0.109037 0.027063 0.226352
10.56074 9.60067 8.39306 0.134631 -0.122418 -0.128732
8.64061 9.60067 7.02047 0.049874 0.046494 0.078105
10.54196 9.69228 13.96354 0.036457 0.071406 0.230344
8.65634 7.67427 11.11458 -0.094961 0.027737 0.331804
10.56074 7.68054 9.74976 -0.662510 0.134347 -0.629493
8.64061 7.68054 5.64686 -0.001107 -0.020319 -0.088825
11.45921 7.69677 14.59897 -0.515896 -0.130485 0.723561
8.70241 13.36175 12.41925 -0.144365 0.199758 -0.003204
10.56074 13.44094 8.39306 0.008143 0.051009 -0.199599
8.64061 13.44094 7.02047 0.014059 0.078087 0.039391
10.52680 13.60025 13.89029 -0.063743 -0.098088 0.409651
8.65698 11.46808 11.07154 -0.039006 -0.012100 0.238178
10.56074 11.52081 9.74976 -1.010326 0.007265 -0.846799
8.64061 11.52081 5.64686 -0.012438 -0.032853 0.021973
11.09238 11.62779 15.46743 -0.249771 0.045799 0.175358
12.49314 1.96960 12.48407 0.089214 -0.148631 0.284988
14.40101 1.92013 8.39306 0.120013 0.025644 -0.183264
12.48088 1.92013 7.02047 0.020334 0.035794 0.092106
14.45606 1.88290 13.78497 -0.058594 0.059876 0.210170
12.47489 0.30827 10.90064 0.044258 -0.624369 0.287038
14.40101 0.00000 9.74976 0.663654 0.022169 -0.481067
12.48088 0.00000 5.64686 -0.016645 0.029757 -0.077966
15.12957 0.02716 15.03028 0.152340 0.231360 0.328895
12.49161 5.57135 12.35574 0.091119 -0.075462 0.085687
14.40101 5.76040 8.39306 0.082485 -0.031237 -0.193289
12.48088 5.76040 7.02047 -0.008583 0.029057 0.033858
14.34636 5.71249 13.74029 0.098482 -0.152523 0.092203
12.48509 3.76974 11.02678 -0.011452 -0.282471 0.080544
14.40101 3.84027 9.74976 0.062304 -0.014870 -0.570445
12.48088 3.84027 5.64686 -0.011737 0.010044 -0.104735
13.76277 3.80136 14.95790 -0.011811 0.006212 0.287804
12.54485 8.66458 12.71470 0.010533 0.317321 -0.134118
14.40101 9.60067 8.39306 -0.126901 -0.100289 -0.120143
12.48088 9.60067 7.02047 -0.000934 0.062280 0.046137
14.38896 9.72369 13.85796 0.359957 -0.058200 0.268387
12.48575 7.21669 10.82294 -0.029364 1.036547 0.592795
14.40101 7.68054 9.74976 0.781280 0.075590 -0.665055
12.48088 7.68054 5.64686 0.024549 -0.041479 0.058016
13.73715 7.71175 14.77975 0.066144 -0.104021 0.148649
12.45994 14.25880 12.70913 0.206792 -0.239259 0.140741
14.40101 13.44094 8.39306 -0.018409 0.045516 -0.194315
12.48088 13.44094 7.02047 0.019377 -0.025975 0.141161
14.40752 13.53395 13.87001 0.128942 0.071575 0.181636
12.44542 11.49468 10.88220 0.636899 0.282714 0.035614
14.40101 11.52081 9.74976 0.408301 -0.045984 -0.474722
12.48088 11.52081 5.64686 0.005087 -0.043510 -0.117185
13.86864 11.60983 15.37556 0.341732 0.010590 0.532578
12.43064 11.62251 13.30745 -0.282708 -0.499117 -1.628515
-----------------------------------------------------------------------------------
total drift: 0.024703 0.009385 0.002420
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -637.7270354230 eV
energy without entropy= -637.7469818566 energy(sigma->0) = -637.73368423
d Force = 0.7227566E+00[ 0.431E+00, 0.101E+01] d Energy = 0.7222870E+00 0.470E-03
d Force = 0.5039528E+03[ 0.502E+03, 0.506E+03] d Ewald = 0.5039571E+03-0.428E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2508: real time 0.2507
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.722287 1 .order -0.722757 -1.014612 -0.430902
(g-gl).g = 0.735E+00 g.g = 0.784E+00 gl.gl = 0.112E+01
g(Force) = 0.784E+00 g(Stress)= 0.000E+00 ortho = 0.167E-02
gamma = 0.65728
trial = 1.29162
opt step = 2.24511 (harmonic = 2.24511) maximal distance =0.19299719
next E = -637.886553 (d E = -0.88180)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1962: real time 0.1961
FEWALD: cpu time 0.0140: real time 0.0140
ORTHCH: cpu time 0.4497: real time 0.4547
LOOP+: cpu time 36.1067: real time 36.3477
----------------------------------------- Iteration 14( 1) ---------------------------------------
POTLOK: cpu time 0.2205: real time 0.2204
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3144: real time 2.3285
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1246
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.6878: real time 2.7101
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2239086E-01 (-0.3414551E+01)
number of electron 525.9999688 magnetization
augmentation part -22.6461638 magnetization
free energy = -0.637749421684E+03 energy without entropy= -0.637759755666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2178
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6558: real time 2.6697
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1238
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0264: real time 3.0477
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1407117E+00 (-0.1547932E+00)
number of electron 525.9999689 magnetization
augmentation part -22.6570797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9242
0.9242
free energy = -0.637890133398E+03 energy without entropy= -0.637897371103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
POTLOK: cpu time 0.2186: real time 0.2185
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6356: real time 2.6490
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1170: real time 0.1247
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.0076: real time 3.0287
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2831692E-02 (-0.8859025E-02)
number of electron 525.9999688 magnetization
augmentation part -22.6558907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8018
0.8018 0.8018
free energy = -0.637892965090E+03 energy without entropy= -0.637920680695E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2180
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 2.7983: real time 2.8131
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1246
MIXING: cpu time 0.0077: real time 0.0077
--------------------------------------------
LOOP: cpu time 3.1703: real time 3.1931
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.3504738E-02 (-0.3554646E-02)
number of electron 525.9999689 magnetization
augmentation part -22.6574548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9403
1.2309 1.2309 0.3590
free energy = -0.637889460352E+03 energy without entropy= -0.637894637472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
POTLOK: cpu time 0.2185: real time 0.2185
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6920: real time 2.7055
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1169: real time 0.1240
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.0647: real time 3.0853
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1675756E-02 (-0.1099882E-02)
number of electron 525.9999688 magnetization
augmentation part -22.6577585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1275
2.0637 1.2306 0.9117 0.3041
free energy = -0.637887784596E+03 energy without entropy= -0.637903393973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
POTLOK: cpu time 0.2189: real time 0.2188
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6553: real time 2.6703
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1249
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0282: real time 3.0518
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.5894533E-03 (-0.7345641E-03)
number of electron 525.9999688 magnetization
augmentation part -22.6581659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0558
2.3802 1.0729 1.0729 0.3066 0.4463
free energy = -0.637888374050E+03 energy without entropy= -0.637902100727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2182
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.7040: real time 2.7184
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1230
MIXING: cpu time 0.0095: real time 0.0095
--------------------------------------------
LOOP: cpu time 3.0773: real time 3.0982
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.5383468E-03 (-0.3595729E-03)
number of electron 525.9999689 magnetization
augmentation part -22.6584766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9916
2.4248 1.0737 1.0737 0.6979 0.3094 0.3701
free energy = -0.637887835703E+03 energy without entropy= -0.637898210294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
POTLOK: cpu time 0.2199: real time 0.2198
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6220: real time 2.6357
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1239
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 2.9971: real time 3.0182
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.7139251E-04 (-0.8627074E-04)
number of electron 525.9999689 magnetization
augmentation part -22.6585041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0041
2.4933 1.2589 1.2589 0.9238 0.4523 0.2982 0.3433
free energy = -0.637887764310E+03 energy without entropy= -0.637900822672E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 9) ---------------------------------------
POTLOK: cpu time 0.2189: real time 0.2189
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5492: real time 2.5628
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1245
MIXING: cpu time 0.0098: real time 0.0098
--------------------------------------------
LOOP: cpu time 2.9236: real time 2.9452
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1230889E-04 (-0.1764016E-04)
number of electron 525.9999689 magnetization
augmentation part -22.6584613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0443
2.6355 1.5015 1.5015 0.8258 0.8258 0.4466 0.3122 0.3058
free energy = -0.637887752001E+03 energy without entropy= -0.637899745787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 10) ---------------------------------------
POTLOK: cpu time 0.2193: real time 0.2193
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.5311: real time 2.5450
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1159: real time 0.1235
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 2.9062: real time 2.9276
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1598715E-04 (-0.9148249E-05)
number of electron 525.9999689 magnetization
augmentation part -22.6583639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0429
2.7983 1.5803 1.5803 0.9316 0.9316 0.5184 0.4254 0.3169 0.3034
free energy = -0.637887767988E+03 energy without entropy= -0.637899980354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 11) ---------------------------------------
POTLOK: cpu time 0.2190: real time 0.2190
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 1.8331: real time 1.8472
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1236
MIXING: cpu time 0.0109: real time 0.0109
--------------------------------------------
LOOP: cpu time 2.2086: real time 2.2300
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1139160E-04 (-0.2797903E-05)
number of electron 525.9999689 magnetization
augmentation part -22.6583429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0423
2.7399 1.5680 1.5680 1.0874 1.0874 0.8331 0.4975 0.4210 0.3027 0.3174
free energy = -0.637887779380E+03 energy without entropy= -0.637900130212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 12) ---------------------------------------
POTLOK: cpu time 0.2189: real time 0.2188
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.7286: real time 1.7425
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1159: real time 0.1233
MIXING: cpu time 0.0117: real time 0.0116
--------------------------------------------
LOOP: cpu time 2.1044: real time 2.1256
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1047045E-04 (-0.8598847E-06)
number of electron 525.9999689 magnetization
augmentation part -22.6583299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0241
2.6864 1.9034 1.3566 1.3566 0.9790 0.9790 0.3026 0.3175 0.4901 0.4901
0.4041
free energy = -0.637887789850E+03 energy without entropy= -0.637900150463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 13) ---------------------------------------
POTLOK: cpu time 0.2189: real time 0.2188
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 1.6899: real time 1.7030
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 1.9383: real time 1.9513
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.7989016E-05 (-0.4741389E-06)
number of electron 525.9999689 magnetization
augmentation part -22.6583299 magnetization
free energy = -0.637887797840E+03 energy without entropy= -0.637900148574E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5306 2 -88.2626 3 -87.9764 4 -88.6109 5 -88.5712
6 -88.2759 7 -88.3221 8 -88.6019 9 -88.7703 10 -88.2803
11 -87.9758 12 -88.6980 13 -88.3725 14 -88.2751 15 -88.3540
16 -88.7868 17 -88.9455 18 -88.2933 19 -88.0070 20 -88.7399
21 -88.6564 22 -88.3173 23 -88.3114 24 -88.9458 25 -88.6886
26 -88.2746 27 -88.0040 28 -88.6888 29 -88.4903 30 -88.3354
31 -88.3284 32 -88.8870 33 -88.4728 34 -88.2509 35 -87.9868
36 -88.5197 37 -88.1044 38 -88.2965 39 -88.3027 40 -88.7057
41 -88.4197 42 -88.2814 43 -87.9999 44 -88.5492 45 -88.3004
46 -88.2823 47 -88.2759 48 -88.2889 49 -88.4448 50 -88.2834
51 -88.0055 52 -88.5683 53 -88.1985 54 -88.3107 55 -88.3923
56 -88.2073 57 -88.5408 58 -88.2615 59 -87.9930 60 -88.5894
61 -88.3440 62 -88.3380 63 -88.3184 64 -88.2532 65 -88.5328
66 -88.2867 67 -87.9574 68 -88.6694 69 -88.5630 70 -88.3625
71 -88.2966 72 -88.2335 73 -88.7472 74 -88.2964 75 -87.9688
76 -88.8115 77 -88.3786 78 -88.3327 79 -88.3313 80 -88.8963
81 -88.8633 82 -88.4020 83 -88.0111 84 -89.3232 85 -88.6213
86 -88.4058 87 -88.3057 88 -88.9855 89 -88.6305 90 -88.3947
91 -88.0021 92 -88.8870 93 -88.4891 94 -88.4733 95 -88.3479
96 -89.2544 97 -88.6438 98 -88.2800 99 -87.9811 100 -88.6124
101 -88.4016 102 -88.3732 103 -88.3134 104 -88.3338 105 -88.4202
106 -88.3013 107 -87.9984 108 -88.7465 109 -88.2601 110 -88.3221
111 -88.2859 112 -88.3890 113 -89.0066 114 -88.3916 115 -88.0231
116 -89.3024 117 -88.4446 118 -88.3948 119 -88.3793 120 -88.9867
121 -88.8227 122 -88.3835 123 -88.0245 124 -88.9053 125 -89.0115
126 -88.5144 127 -88.2984 128 -89.1311 129-106.8518
E-fermi : 0.6667 XC(G=0): -5.7467 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3617 2.00000
2 -21.3480 2.00000
3 -21.3383 2.00000
4 -21.3142 2.00000
5 -21.2608 2.00000
6 -11.8423 2.00000
7 -11.1433 2.00000
8 -11.1194 2.00000
9 -10.8724 2.00000
10 -10.6059 2.00000
11 -10.5739 2.00000
12 -10.4738 2.00000
13 -10.4117 2.00000
14 -10.1391 2.00000
15 -10.1179 2.00000
16 -10.0760 2.00000
17 -10.0406 2.00000
18 -10.0055 2.00000
19 -9.8145 2.00000
20 -9.7134 2.00000
21 -9.6009 2.00000
22 -9.4652 2.00000
23 -9.4354 2.00000
24 -9.4000 2.00000
25 -9.3649 2.00000
26 -9.3123 2.00000
27 -9.2534 2.00000
28 -9.1048 2.00000
29 -9.0961 2.00000
30 -9.0258 2.00000
31 -8.9953 2.00000
32 -8.9480 2.00000
33 -8.9302 2.00000
34 -8.8554 2.00000
35 -8.8181 2.00000
36 -8.7556 2.00000
37 -8.7494 2.00000
38 -8.7331 2.00000
39 -8.6871 2.00000
40 -8.6151 2.00000
41 -8.5803 2.00000
42 -8.5353 2.00000
43 -8.5262 2.00000
44 -8.4812 2.00000
45 -8.4125 2.00000
46 -8.4004 2.00000
47 -8.3709 2.00000
48 -8.3342 2.00000
49 -8.2480 2.00000
50 -8.2217 2.00000
51 -8.2106 2.00000
52 -8.1968 2.00000
53 -7.9801 2.00000
54 -7.8503 2.00000
55 -7.7946 2.00000
56 -7.7838 2.00000
57 -7.7635 2.00000
58 -7.7179 2.00000
59 -7.6415 2.00000
60 -7.4991 2.00000
61 -7.3586 2.00000
62 -7.3542 2.00000
63 -7.2681 2.00000
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79 -6.1959 2.00000
80 -6.1631 2.00000
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82 -6.0751 2.00000
83 -5.9725 2.00000
84 -5.9444 2.00000
85 -5.9241 2.00000
86 -5.8543 2.00000
87 -5.8206 2.00000
88 -5.7936 2.00000
89 -5.7520 2.00000
90 -5.7286 2.00000
91 -5.7139 2.00000
92 -5.6977 2.00000
93 -5.6895 2.00000
94 -5.6443 2.00000
95 -5.6263 2.00000
96 -5.5649 2.00000
97 -5.5545 2.00000
98 -5.5306 2.00000
99 -5.3905 2.00000
100 -5.3297 2.00000
101 -5.2929 2.00000
102 -5.2680 2.00000
103 -5.2127 2.00000
104 -5.1431 2.00000
105 -4.9847 2.00000
106 -4.9674 2.00000
107 -4.8435 2.00000
108 -4.7199 2.00000
109 -4.5713 2.00000
110 -4.5039 2.00000
111 -4.4953 2.00000
112 -4.4059 2.00000
113 -4.3932 2.00000
114 -4.3423 2.00000
115 -4.3198 2.00000
116 -4.2684 2.00000
117 -4.2617 2.00000
118 -4.1301 2.00000
119 -4.0937 2.00000
120 -4.0541 2.00000
121 -3.9837 2.00000
122 -3.9359 2.00000
123 -3.8763 2.00000
124 -3.7183 2.00000
125 -3.5999 2.00000
126 -3.5403 2.00000
127 -3.5268 2.00000
128 -3.4430 2.00000
129 -3.3974 2.00000
130 -3.3137 2.00000
131 -3.2769 2.00000
132 -3.2192 2.00000
133 -3.2115 2.00000
134 -3.2007 2.00000
135 -3.1767 2.00000
136 -3.1515 2.00000
137 -3.1376 2.00000
138 -3.1143 2.00000
139 -3.0657 2.00000
140 -3.0614 2.00000
141 -3.0405 2.00000
142 -3.0070 2.00000
143 -2.9893 2.00000
144 -2.9421 2.00000
145 -2.8972 2.00000
146 -2.8798 2.00000
147 -2.8620 2.00000
148 -2.8331 2.00000
149 -2.8089 2.00000
150 -2.7568 2.00000
151 -2.7121 2.00000
152 -2.6918 2.00000
153 -2.6744 2.00000
154 -2.6653 2.00000
155 -2.6535 2.00000
156 -2.6359 2.00000
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158 -2.5874 2.00000
159 -2.5297 2.00000
160 -2.5005 2.00000
161 -2.4598 2.00000
162 -2.4388 2.00000
163 -2.4199 2.00000
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165 -2.3730 2.00000
166 -2.2658 2.00000
167 -2.2363 2.00000
168 -2.2318 2.00000
169 -2.2014 2.00000
170 -2.1938 2.00000
171 -2.1681 2.00000
172 -2.1449 2.00000
173 -2.1255 2.00000
174 -2.1055 2.00000
175 -2.0563 2.00000
176 -2.0454 2.00000
177 -2.0372 2.00000
178 -2.0048 2.00000
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180 -1.9837 2.00000
181 -1.9473 2.00000
182 -1.8991 2.00000
183 -1.8584 2.00000
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185 -1.7567 2.00000
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187 -1.7167 2.00000
188 -1.6935 2.00000
189 -1.6690 2.00000
190 -1.6433 2.00000
191 -1.6324 2.00000
192 -1.6055 2.00000
193 -1.5724 2.00000
194 -1.5576 2.00000
195 -1.5404 2.00000
196 -1.5217 2.00000
197 -1.4929 2.00000
198 -1.4384 2.00000
199 -1.4343 2.00000
200 -1.4138 2.00000
201 -1.3660 2.00000
202 -1.3351 2.00000
203 -1.3223 2.00000
204 -1.3163 2.00000
205 -1.2444 2.00000
206 -1.2211 2.00000
207 -1.1831 2.00000
208 -1.1634 2.00000
209 -1.1369 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1164: real time 0.1241
FORLOC: cpu time 0.2393: real time 0.2392
FORNL : cpu time 0.4175: real time 0.4204
STRESS: cpu time 1.2796: real time 1.2846
FORCOR: cpu time 0.4584: real time 0.4583
FORHAR: cpu time 0.2796: real time 0.2796
MIXING: cpu time 0.0121: real time 0.0121
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 38593.11620 39692.63039-49022.42762 5.45003 -34.67203 43.72774
Hartree 42044.40561 42590.65245-40779.94987 -3.06210 -10.99136 11.99427
E(xc) -1675.24743 -1675.76048 -1674.87194 -0.12064 0.26846 -0.13643
Local -87199.10598-88933.39177 83240.73359 -3.02084 47.67841 -59.63746
n-local 5081.59394 5155.22843 5028.05252 2.97440 -5.42939 6.98009
augment -576.47700 -590.85918 -578.41391 -0.19700 0.64344 -0.95015
Kinetic 3601.97044 3694.95526 3686.39241 -1.39510 -0.48612 -2.01167
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0924335 57.1068730 23.1669549 0.6287515 -2.9885941 -0.0336156
in kB -1.9829127 18.5866528 7.5401808 0.2046406 -0.9727019 -0.0109409
external PRESSURE = 8.0479736 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.941E+01 0.368E+01 -.448E+02 -.951E+01 -.400E+01 0.446E+02 0.327E-01 0.340E+00 0.430E+00 -.118E-03 -.505E-03 0.713E-03
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0.151E+01 0.787E+00 0.318E+03 -.187E+01 -.776E+00 -.320E+03 0.363E+00 -.306E-01 0.229E+01 -.118E-03 -.112E-02 -.409E-03
0.491E+02 0.366E+02 -.331E+03 -.485E+02 -.355E+02 0.329E+03 -.147E+01 -.995E+00 0.324E+01 0.170E-03 -.326E-03 0.603E-03
0.249E+02 -.578E+00 -.127E+03 -.252E+02 0.161E+00 0.127E+03 0.149E+00 0.525E+00 0.390E+00 -.465E-03 0.243E-03 0.566E-03
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0.212E+02 0.638E+01 -.294E+02 -.212E+02 -.520E+01 0.298E+02 -.829E-01 -.120E+01 -.162E+00 -.334E-03 -.456E-05 0.108E-02
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0.754E+02 0.267E+00 -.403E+03 -.774E+02 0.107E-01 0.406E+03 0.180E+01 -.173E+00 -.264E+01 0.374E-03 0.123E-03 0.115E-02
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0.410E+00 0.107E+02 -.127E+03 0.112E+00 -.114E+02 0.125E+03 -.594E+00 0.745E+00 0.227E+01 0.791E-03 -.119E-03 -.303E-03
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0.184E-01 -.542E-01 0.319E+03 0.176E-01 0.704E-01 -.322E+03 -.496E-01 -.572E-02 0.230E+01 0.348E-02 -.391E-03 -.331E-03
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0.698E-01 0.731E+00 0.320E+03 0.787E-02 -.904E+00 -.322E+03 -.499E-01 0.122E+00 0.174E+01 0.315E-02 -.880E-03 -.442E-03
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-.195E+01 0.686E+01 0.559E+02 0.151E+01 -.784E+01 -.581E+02 0.109E+01 0.127E+01 0.312E+01 0.135E-02 -.115E-03 0.382E-03
-.169E+02 0.124E+01 0.772E+02 0.170E+02 -.125E+01 -.779E+02 0.449E+00 -.285E-01 0.213E+00 0.188E-02 0.627E-04 -.856E-03
-.699E-01 0.173E+00 0.320E+03 0.619E-01 -.223E+00 -.323E+03 0.126E-01 0.530E-02 0.245E+01 0.339E-02 0.387E-03 -.399E-03
-.839E+02 0.180E+01 -.409E+03 0.861E+02 -.186E+01 0.411E+03 -.159E+01 0.651E-01 -.149E+01 0.117E-02 -.162E-03 0.176E-02
0.102E+02 0.106E+02 -.606E+03 -.105E+02 -.103E+02 0.602E+03 -.378E+00 -.789E+00 0.880E+00 0.132E-02 -.578E-03 -.240E-02
-----------------------------------------------------------------------------------------------
0.112E+02 -.275E+01 -.939E+02 -.249E-12 -.888E-13 0.682E-12 -.112E+02 0.277E+01 0.939E+02 0.114E-02 -.107E-03 0.813E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97196 2.03314 12.40743 -0.127040 -0.053836 0.077945
2.88020 1.92013 8.39306 -0.125159 0.031284 -0.063438
0.96007 1.92013 7.02047 -0.018449 -0.070895 -0.065158
2.87624 1.88704 13.76431 0.105848 0.075431 0.225014
0.95719 0.02175 11.13241 -0.052571 -0.091015 0.178248
2.88020 0.00000 9.74976 -0.423084 -0.032623 -0.343708
0.96007 0.00000 5.64686 0.009154 0.004629 0.028427
2.05489 0.02008 14.85910 0.016689 -0.015876 0.037084
0.96554 5.75507 12.49498 0.052763 0.050836 0.104580
2.88020 5.76040 8.39306 -0.015295 0.001902 -0.042453
0.96007 5.76040 7.02047 -0.008812 -0.029693 -0.033371
2.95106 5.71340 13.78141 -0.022477 0.050353 0.165329
0.96175 3.91103 11.04332 -0.015427 -0.032369 0.303366
2.88020 3.84027 9.74976 0.207339 -0.041888 -0.465217
0.96007 3.84027 5.64686 0.050020 0.010706 0.078881
3.81017 3.78117 14.73283 -0.029378 0.059678 -0.174796
0.94576 9.60476 12.49232 0.198404 -0.018080 0.059578
2.88020 9.60067 8.39306 -0.003201 -0.019288 -0.000774
0.96007 9.60067 7.02047 -0.082265 0.057520 0.077390
2.94866 9.66078 13.78403 -0.110858 -0.000407 0.128014
0.95721 7.66402 11.12012 -0.039810 0.094215 0.342069
2.88020 7.68054 9.74976 -0.248566 0.047124 -0.381018
0.96007 7.68054 5.64686 -0.010821 -0.017998 -0.062691
3.87144 7.68875 14.57733 -0.076304 -0.016558 -0.143945
0.88812 13.36965 12.42893 0.269706 0.042124 0.048816
2.88020 13.44094 8.39306 -0.118141 -0.002624 -0.038035
0.96007 13.44094 7.02047 -0.075404 0.041633 0.028182
2.85630 13.49527 13.78012 -0.108850 -0.071164 0.071265
0.95953 11.47197 11.06102 -0.133284 0.090609 0.389971
2.88020 11.52081 9.74976 0.147894 0.075027 -0.410662
0.96007 11.52081 5.64686 0.050095 -0.023979 0.003826
3.83731 11.60303 14.70196 0.039491 -0.076091 -0.172136
4.81855 1.85049 12.41981 0.026223 -0.197678 0.168152
6.72047 1.92013 8.39306 0.135125 0.028173 -0.066458
4.80034 1.92013 7.02047 0.009843 -0.001442 0.049729
6.73974 1.94604 13.77383 -0.202846 0.097858 0.161965
4.79426 0.01433 11.01392 0.018690 -0.021054 0.031771
6.72047 0.00000 9.74976 0.381618 -0.031901 -0.258931
4.80034 0.00000 5.64686 0.012411 -0.008936 -0.036208
7.57841 0.02751 14.77164 -0.032298 -0.088440 -0.291828
4.80841 5.74507 12.29795 0.061158 -0.041774 0.189271
6.72047 5.76040 8.39306 0.020366 0.033285 -0.040455
4.80034 5.76040 7.02047 -0.015800 -0.033638 -0.022774
6.61996 5.75358 13.79337 0.015087 0.105935 0.003731
4.79642 3.76281 11.08308 0.012174 0.104129 -0.118236
6.72047 3.84027 9.74976 -0.256936 -0.027927 -0.408479
4.80034 3.84027 5.64686 0.017712 0.024585 -0.035290
6.08447 3.83136 15.00065 0.127794 -0.056249 0.273274
4.80742 9.62058 12.30071 0.135608 0.149994 0.157775
6.72047 9.60067 8.39306 0.008160 -0.034975 0.003021
4.80034 9.60067 7.02047 -0.003700 0.027292 0.008954
6.62299 9.65577 13.80401 -0.030112 0.048783 -0.101356
4.79888 7.68724 11.03096 0.010949 -0.021581 -0.018926
6.72047 7.68054 9.74976 0.311569 0.058995 -0.318949
4.80034 7.68054 5.64686 0.025366 0.010033 0.094772
6.10953 7.71043 14.96312 0.154245 -0.141198 0.387599
4.82028 13.54143 12.42041 -0.078589 0.138560 0.138648
6.72047 13.44094 8.39306 0.127711 -0.002807 -0.049674
4.80034 13.44094 7.02047 0.011755 -0.001143 0.056407
6.73930 13.43211 13.78552 0.059572 0.146170 0.117494
4.79561 11.61259 11.08866 0.030156 -0.099069 -0.046973
6.72047 11.52081 9.74976 -0.076502 0.039985 -0.236008
4.80034 11.52081 5.64686 0.003374 -0.026786 -0.058385
6.11330 11.58124 15.04495 0.043783 -0.191200 0.388373
8.64886 2.02762 12.40091 0.064542 -0.026168 0.052362
10.56074 1.92013 8.39306 -0.126894 -0.009969 -0.146169
8.64061 1.92013 7.02047 -0.009656 -0.070635 -0.046243
10.51465 1.82109 13.80841 -0.040404 0.168849 0.138272
8.64991 0.00759 11.13812 -0.019651 -0.000174 0.088631
10.56074 0.00000 9.74976 -0.537159 0.038728 -0.291101
8.64061 0.00000 5.64686 0.005020 0.010725 -0.000763
9.83185 0.09622 15.19899 0.056082 -0.255076 0.464128
8.61182 5.75497 12.49653 -0.104073 0.099639 0.129644
10.56074 5.76040 8.39306 -0.064760 -0.043856 -0.151136
8.64061 5.76040 7.02047 0.031171 -0.017111 -0.014932
10.61274 5.72293 13.74616 0.076571 -0.378697 0.057153
8.64332 3.91155 11.04022 0.011045 -0.054979 0.348880
10.56074 3.84027 9.74976 -0.022713 0.018762 -0.541208
8.64061 3.84027 5.64686 -0.034122 0.003518 0.062122
11.49088 3.76031 14.67292 0.026895 0.164830 -0.199780
8.63226 9.59807 12.51651 0.012392 0.038037 0.235010
10.56074 9.60067 8.39306 0.134483 -0.136152 -0.124715
8.64061 9.60067 7.02047 0.053399 0.049754 0.081046
10.53496 9.71390 14.00041 0.079112 -0.258174 0.189807
8.65295 7.67666 11.13014 -0.065103 0.010210 0.284287
10.56074 7.68054 9.74976 -0.567941 0.082924 -0.429109
8.64061 7.68054 5.64686 -0.006267 -0.020867 -0.092757
11.46037 7.68097 14.63538 -0.853816 0.057055 0.967314
8.69822 13.36979 12.43513 -0.105475 0.107569 0.116770
10.56074 13.44094 8.39306 0.007632 0.068767 -0.199409
8.64061 13.44094 7.02047 0.018571 0.075905 0.037791
10.52549 13.61918 13.92177 -0.204534 0.027295 0.482878
8.65572 11.47400 11.08302 -0.027096 -0.015799 0.238770
10.56074 11.52081 9.74976 -1.181004 0.000987 -0.835737
8.64061 11.52081 5.64686 -0.017839 -0.033753 0.016817
11.07386 11.63750 15.49590 -0.208715 0.104395 0.172022
12.49793 1.98405 12.51585 0.067602 -0.280305 0.333661
14.40101 1.92013 8.39306 0.112030 0.017121 -0.159109
12.48088 1.92013 7.02047 0.019728 0.029948 0.093478
14.46416 1.88297 13.82802 -0.124430 0.124354 0.050589
12.47954 0.27070 10.96489 -0.019581 -0.296101 -0.415846
14.40101 0.00000 9.74976 0.522738 0.071847 -0.246422
12.48088 0.00000 5.64686 -0.015113 0.034443 -0.085952
15.12960 0.02791 15.06412 0.205028 0.311374 0.454660
12.50018 5.54840 12.35965 -0.071373 0.038796 0.257318
14.40101 5.76040 8.39306 0.077161 -0.019697 -0.177973
12.48088 5.76040 7.02047 -0.011214 0.038021 0.034582
14.34351 5.70118 13.76478 0.068003 -0.100261 0.024733
12.48479 3.75978 11.02234 0.001363 -0.341289 0.072810
14.40101 3.84027 9.74976 0.094747 -0.021695 -0.554857
12.48088 3.84027 5.64686 -0.010423 0.009974 -0.107792
13.77083 3.80555 14.99961 -0.072405 -0.046739 0.325938
12.53521 8.61879 12.79666 0.161031 0.636256 -0.667534
14.40101 9.60067 8.39306 -0.125549 -0.108551 -0.122232
12.48088 9.60067 7.02047 -0.003958 0.074081 0.052494
14.40456 9.73084 13.90418 0.218905 -0.151988 0.221299
12.48832 7.22584 10.86008 -0.060910 1.134650 0.425176
14.40101 7.68054 9.74976 0.672540 0.037806 -0.513255
12.48088 7.68054 5.64686 0.030623 -0.052082 0.054443
13.73713 7.71322 14.78716 0.187458 -0.240037 0.354231
12.45639 14.26453 12.74151 0.307518 -0.616963 0.622365
14.40101 13.44094 8.39306 -0.016487 0.056418 -0.199960
12.48088 13.44094 7.02047 0.020638 -0.033269 0.150640
14.41819 13.53878 13.92025 -0.073008 0.093750 0.010311
12.44678 11.50390 10.85760 0.653128 0.287622 0.865907
14.40101 11.52081 9.74976 0.536374 -0.042368 -0.502165
12.48088 11.52081 5.64686 0.007671 -0.044406 -0.121371
13.87272 11.61539 15.39273 0.550291 0.002291 0.998298
12.46359 11.61879 13.36154 -0.655694 -0.514207 -2.691701
-----------------------------------------------------------------------------------
total drift: 0.031755 0.018476 0.016921
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -637.8877978395 eV
energy without entropy= -637.9001485739 energy(sigma->0) = -637.89191475
d Force = 0.1612347E+00[ 0.437E-02, 0.318E+00] d Energy = 0.1607624E+00 0.472E-03
d Force = 0.3694776E+03[ 0.368E+03, 0.371E+03] d Ewald = 0.3694799E+03-0.240E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2515: real time 0.2514
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1956: real time 0.1956
FEWALD: cpu time 0.0141: real time 0.0141
ORTHCH: cpu time 0.4526: real time 0.4585
LOOP+: cpu time 39.9013: real time 40.1950
----------------------------------------- Iteration 15( 1) ---------------------------------------
POTLOK: cpu time 0.2187: real time 0.2187
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 2.3399: real time 2.3537
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1171: real time 0.1241
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.7126: real time 2.7334
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4330726E+00 (-0.3704318E+01)
number of electron 525.9999995 magnetization
augmentation part -22.6224572 magnetization
free energy = -0.638320862495E+03 energy without entropy= -0.638331758479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2179
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7042: real time 2.7178
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1185: real time 0.1251
MIXING: cpu time 0.0070: real time 0.0070
--------------------------------------------
LOOP: cpu time 3.0770: real time 3.0973
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1665050E+00 (-0.1845748E+00)
number of electron 525.9999996 magnetization
augmentation part -22.6440795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8504
0.8504
free energy = -0.638487367505E+03 energy without entropy= -0.638503023362E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
POTLOK: cpu time 0.2194: real time 0.2194
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7971: real time 2.8112
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1171: real time 0.1240
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.1703: real time 3.1913
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.4712947E-02 (-0.6776238E-02)
number of electron 525.9999996 magnetization
augmentation part -22.6485278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0536
1.0536 1.0536
free energy = -0.638482654559E+03 energy without entropy= -0.638495929201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
POTLOK: cpu time 0.2184: real time 0.2183
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.6935: real time 2.7071
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1248
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0653: real time 3.0871
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5163976E-03 (-0.1777283E-02)
number of electron 525.9999996 magnetization
augmentation part -22.6482572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
1.4256 1.4256 0.6181
free energy = -0.638483170956E+03 energy without entropy= -0.638501514788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2179
SETDIJ: cpu time 0.0285: real time 0.0284
EDDAV: cpu time 2.7297: real time 2.7437
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1237
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.1013: real time 3.1226
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.5340691E-03 (-0.2174874E-02)
number of electron 525.9999996 magnetization
augmentation part -22.6489499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
2.2721 1.0736 0.8933 0.3632
free energy = -0.638482636887E+03 energy without entropy= -0.638493283870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
POTLOK: cpu time 0.2192: real time 0.2191
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7468: real time 2.7608
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1240
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.1206: real time 3.1419
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1415560E-02 (-0.1201951E-02)
number of electron 525.9999996 magnetization
augmentation part -22.6491666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0742
2.4530 0.9581 0.9581 0.6946 0.3069
free energy = -0.638481221327E+03 energy without entropy= -0.638493877972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
POTLOK: cpu time 0.2188: real time 0.2187
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6078: real time 2.6221
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1170: real time 0.1249
MIXING: cpu time 0.0090: real time 0.0090
--------------------------------------------
LOOP: cpu time 2.9821: real time 3.0042
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2916490E-03 (-0.2846544E-03)
number of electron 525.9999996 magnetization
augmentation part -22.6488769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0517
2.4630 1.1027 1.1027 0.9064 0.4262 0.3094
free energy = -0.638480929678E+03 energy without entropy= -0.638494981187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
POTLOK: cpu time 0.2190: real time 0.2190
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5315: real time 2.5462
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1238
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 2.9055: real time 2.9277
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.4856484E-04 (-0.4624830E-04)
number of electron 525.9999996 magnetization
augmentation part -22.6488577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0603
2.4991 1.3568 1.3568 0.8876 0.5265 0.4825 0.3131
free energy = -0.638480881114E+03 energy without entropy= -0.638493631439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
POTLOK: cpu time 0.2188: real time 0.2187
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6395: real time 2.6536
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1237
MIXING: cpu time 0.0099: real time 0.0099
--------------------------------------------
LOOP: cpu time 3.0139: real time 3.0352
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.1332759E-05 (-0.2084842E-04)
number of electron 525.9999996 magnetization
augmentation part -22.6487522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0952
2.7675 1.5721 1.5721 0.8014 0.8014 0.3101 0.5035 0.4337
free energy = -0.638480879781E+03 energy without entropy= -0.638494751542E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
POTLOK: cpu time 0.2191: real time 0.2190
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6585: real time 2.6721
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1238
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 3.0338: real time 3.0548
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1481408E-04 (-0.1423726E-04)
number of electron 525.9999996 magnetization
augmentation part -22.6488059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0609
2.8298 1.6025 1.6025 0.8719 0.8719 0.6710 0.4637 0.3107 0.3245
free energy = -0.638480894595E+03 energy without entropy= -0.638493757886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
POTLOK: cpu time 0.2189: real time 0.2189
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.0675: real time 2.0813
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.3157: real time 2.3294
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.5969930E-05 (-0.5192625E-05)
number of electron 525.9999996 magnetization
augmentation part -22.6488059 magnetization
free energy = -0.638480900565E+03 energy without entropy= -0.638494224707E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5344 2 -88.2676 3 -87.9820 4 -88.6157 5 -88.5601
6 -88.2792 7 -88.3309 8 -88.6152 9 -88.7696 10 -88.2825
11 -87.9796 12 -88.7059 13 -88.3817 14 -88.2818 15 -88.3518
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106 -88.3063 107 -88.0004 108 -88.7299 109 -88.2895 110 -88.3258
111 -88.2941 112 -88.3797 113 -89.0036 114 -88.3976 115 -88.0280
116 -89.2919 117 -88.4113 118 -88.3904 119 -88.3805 120 -88.9816
121 -88.7861 122 -88.3869 123 -88.0310 124 -88.8641 125 -89.0217
126 -88.5105 127 -88.3046 128 -89.1249 129-106.8106
E-fermi : 0.6618 XC(G=0): -5.7597 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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237 -0.0099 2.00002
238 0.0189 2.00005
239 0.0525 2.00014
240 0.0592 2.00017
241 0.0612 2.00018
242 0.0885 2.00039
243 0.1441 2.00154
244 0.1667 2.00258
245 0.1902 2.00426
246 0.2552 2.01434
247 0.2972 2.02711
248 0.3353 2.04313
249 0.3489 2.04942
250 0.3675 2.05780
251 0.3718 2.05961
252 0.4119 2.07073
253 0.4390 2.06657
254 0.4670 2.04452
255 0.4990 1.98716
256 0.5133 1.94791
257 0.5164 1.93788
258 0.5317 1.88306
259 0.5444 1.82846
260 0.5569 1.76646
261 0.5667 1.71268
262 0.5773 1.64917
263 0.6115 1.41127
264 0.6462 1.13215
265 0.7474 0.34430
266 0.8070 0.06275
267 0.8400 -0.01949
268 0.9485 -0.06100
269 1.0415 -0.02190
270 1.1547 -0.00271
271 1.2173 -0.00061
272 1.2957 -0.00007
273 1.3383 -0.00002
274 1.3597 -0.00001
275 1.3922 -0.00000
276 1.4038 -0.00000
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280 1.5085 -0.00000
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290 2.1331 -0.00000
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294 2.2846 -0.00000
295 2.3022 -0.00000
296 2.3579 -0.00000
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301 2.5983 -0.00000
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303 2.6791 -0.00000
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306 2.7620 -0.00000
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310 2.8734 -0.00000
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312 2.8965 -0.00000
313 2.9719 -0.00000
314 3.0012 -0.00000
315 3.0244 -0.00000
316 3.0632 -0.00000
317 3.0745 -0.00000
318 3.0903 -0.00000
319 3.1029 -0.00000
320 3.1073 -0.00000
321 3.1353 -0.00000
322 3.1608 -0.00000
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324 3.2300 -0.00000
325 3.2471 -0.00000
326 3.2548 -0.00000
327 3.3016 -0.00000
328 3.3045 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.037 26.564 -0.001 -0.001 0.001 -0.003 -0.001 0.001
26.564 37.071 -0.002 -0.001 0.001 -0.004 -0.002 0.002
-0.001 -0.002 4.271 -0.000 -0.000 7.963 -0.000 -0.000
-0.001 -0.001 -0.000 4.272 0.000 -0.000 7.965 0.000
0.001 0.001 -0.000 0.000 4.272 -0.000 0.000 7.965
-0.003 -0.004 7.963 -0.000 -0.000 14.858 -0.001 -0.000
-0.001 -0.002 -0.000 7.965 0.000 -0.001 14.861 0.000
0.001 0.002 -0.000 0.000 7.965 -0.000 0.000 14.860
total augmentation occupancy for first ion, spin component: 1
6.004 -2.335 -0.015 0.025 0.015 0.009 -0.016 -0.004
-2.335 1.041 0.035 -0.026 -0.019 -0.014 0.013 0.004
-0.015 0.035 3.400 -0.128 0.009 -0.827 0.039 -0.002
0.025 -0.026 -0.128 3.238 -0.012 0.038 -0.796 0.003
0.015 -0.019 0.009 -0.012 3.205 -0.002 0.003 -0.781
0.009 -0.014 -0.827 0.038 -0.002 0.210 -0.013 0.000
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-0.004 0.004 -0.002 0.003 -0.781 0.000 -0.001 0.198
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1236
FORLOC: cpu time 0.2394: real time 0.2394
FORNL : cpu time 0.4151: real time 0.4183
STRESS: cpu time 1.2798: real time 1.2841
FORCOR: cpu time 0.4585: real time 0.4583
FORHAR: cpu time 0.2796: real time 0.2796
MIXING: cpu time 0.0110: real time 0.0110
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 38186.85712 39321.52728-48621.56964 6.52814 -33.69879 41.75997
Hartree 41682.70959 42228.36895-40424.81321 -1.28415 -10.24859 9.37907
E(xc) -1673.60831 -1674.41257 -1673.45737 -0.08948 0.28194 -0.17043
Local -86428.24717-88196.22280 82487.85572 -5.73403 46.29989 -56.03476
n-local 5070.33152 5152.73207 5026.49286 2.37804 -5.63059 7.65959
augment -575.89660 -591.11492 -578.42397 -0.17323 0.66907 -0.98654
Kinetic 3600.49235 3689.15540 3675.72781 -1.21109 -0.85350 -1.64995
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.7097245 53.6851971 15.4639753 0.4141935 -3.1805797 -0.0430458
in kB -4.4621230 17.4729952 5.0330814 0.1348081 -1.0351877 -0.0140102
external PRESSURE = 6.0146512 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.926E+01 -.134E+02 -.133E+03 0.900E+01 0.139E+02 0.133E+03 0.221E+00 -.562E+00 0.304E-01 -.138E-02 -.201E-02 -.395E-03
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-.523E+01 0.422E+01 0.158E+03 0.548E+01 -.438E+01 -.158E+03 -.363E+00 0.268E-01 0.142E+00 -.506E-02 0.382E-02 -.276E-02
0.593E-01 0.253E+01 0.244E+03 -.744E-01 -.222E+01 -.245E+03 0.927E-02 -.239E+00 0.751E+00 -.533E-03 0.597E-02 -.367E-02
-.906E+02 0.400E+02 -.259E+03 0.909E+02 -.413E+02 0.259E+03 -.228E+00 0.113E+01 0.542E+00 -.266E-02 0.212E-02 -.141E-02
0.202E+01 0.315E+01 -.323E+01 -.182E+01 -.469E+01 0.394E+01 -.256E+00 0.229E+01 -.462E+00 -.635E-03 0.137E-02 -.309E-02
-.131E+02 -.162E+01 0.630E+02 0.124E+02 0.113E+01 -.636E+02 0.125E+01 0.490E+00 0.333E+00 -.360E-02 0.310E-02 -.730E-03
0.105E+00 0.877E+00 0.319E+03 -.967E-02 -.105E+01 -.321E+03 -.576E-01 0.116E+00 0.173E+01 0.229E-05 0.704E-02 -.391E-03
-.514E+02 0.321E+02 -.336E+03 0.514E+02 -.317E+02 0.335E+03 -.867E-01 -.629E+00 0.191E+01 -.380E-03 0.387E-03 -.112E-03
-.656E+00 -.758E+02 -.141E+03 0.515E+00 0.763E+02 0.140E+03 0.376E+00 -.113E+01 0.135E+01 -.133E-02 -.251E-02 -.154E-02
-.571E+01 -.367E+01 0.159E+03 0.595E+01 0.396E+01 -.160E+03 -.237E+00 -.208E+00 0.450E-01 -.525E-02 -.258E-02 -.341E-02
0.838E-02 -.204E+01 0.245E+03 0.147E-01 0.200E+01 -.246E+03 0.393E-02 0.146E-01 0.887E+00 -.268E-02 -.358E-02 -.440E-02
-.549E+02 -.370E+02 -.256E+03 0.561E+02 0.392E+02 0.256E+03 -.138E+01 -.221E+01 0.417E+00 -.167E-02 -.137E-02 -.850E-03
-.764E-01 0.558E+01 0.628E+02 -.537E-01 -.668E+01 -.650E+02 0.234E+00 0.138E+01 0.232E+01 -.310E-02 0.528E-03 -.585E-02
-.187E+02 0.172E+01 0.790E+02 0.186E+02 -.172E+01 -.795E+02 0.859E+00 -.345E-01 -.774E-02 -.240E-02 0.487E-03 -.437E-02
-.266E-01 0.199E+00 0.319E+03 0.217E-01 -.252E+00 -.322E+03 0.129E-01 0.590E-02 0.244E+01 -.143E-02 0.198E-02 -.852E-03
-.752E+02 0.126E+01 -.400E+03 0.772E+02 -.128E+01 0.403E+03 -.201E+01 0.431E-01 -.226E+01 -.212E-02 0.929E-03 -.131E-02
0.108E+02 0.132E+02 -.601E+03 -.110E+02 -.126E+02 0.599E+03 -.193E+00 -.105E+01 0.165E+01 0.888E-03 0.361E-02 0.170E-01
-----------------------------------------------------------------------------------------------
0.121E+02 -.291E+01 -.888E+02 -.284E-12 -.355E-13 0.682E-12 -.121E+02 0.291E+01 0.888E+02 0.463E-02 0.275E-02 -.950E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96387 2.02612 12.42895 -0.043424 0.018979 0.142971
2.88020 1.92013 8.39306 -0.130267 0.026089 -0.038746
0.96007 1.92013 7.02047 -0.020582 -0.067269 -0.064967
2.87906 1.88998 13.79688 0.067155 0.086792 0.079909
0.95356 0.01651 11.15866 -0.018367 -0.040575 -0.047410
2.88020 0.00000 9.74976 -0.454475 -0.032203 -0.185440
0.96007 0.00000 5.64686 0.006017 0.002454 0.036503
2.05568 0.02214 14.88754 0.056202 0.001834 0.034637
0.95865 5.75650 12.52111 0.084107 0.019140 0.010934
2.88020 5.76040 8.39306 -0.020773 0.003271 -0.021166
0.96007 5.76040 7.02047 -0.016035 -0.034983 -0.020076
2.94509 5.71602 13.80103 0.054813 0.085686 0.109747
0.95823 3.91052 11.06227 0.027143 -0.056747 0.232441
2.88020 3.84027 9.74976 0.128798 -0.037783 -0.352673
0.96007 3.84027 5.64686 0.054235 0.013195 0.068897
3.81623 3.79009 14.74611 0.066064 0.025971 -0.178167
0.93458 9.61097 12.51529 0.284440 -0.044654 0.011992
2.88020 9.60067 8.39306 -0.009917 -0.014637 0.024449
0.96007 9.60067 7.02047 -0.087812 0.067718 0.073020
2.94275 9.66020 13.80168 -0.004324 -0.021480 0.065572
0.95210 7.66786 11.14730 0.009801 0.092436 0.154006
2.88020 7.68054 9.74976 -0.344944 0.041169 -0.245780
0.96007 7.68054 5.64686 -0.016245 -0.014347 -0.066146
3.88582 7.68768 14.58841 -0.006734 0.016999 -0.164568
0.87060 13.37799 12.45359 0.372068 -0.003154 0.119601
2.88020 13.44094 8.39306 -0.119597 -0.003859 -0.012980
0.96007 13.44094 7.02047 -0.083471 0.039293 0.021032
2.84833 13.49303 13.81167 -0.058652 -0.098001 -0.056997
0.95198 11.48225 11.08705 -0.053856 0.064095 0.215971
2.88020 11.52081 9.74976 0.045879 0.079679 -0.256254
0.96007 11.52081 5.64686 0.069155 -0.026025 0.002678
3.85146 11.59993 14.71296 0.050150 -0.084121 -0.196555
4.82410 1.85540 12.43762 -0.048415 -0.255642 0.151891
6.72047 1.92013 8.39306 0.138902 0.022894 -0.048279
4.80034 1.92013 7.02047 0.006278 -0.006509 0.043060
6.73210 1.95638 13.80676 -0.169394 0.128719 0.032119
4.79558 0.01301 11.02567 -0.000801 -0.003088 0.041017
6.72047 0.00000 9.74976 0.377589 -0.032467 -0.153911
4.80034 0.00000 5.64686 0.019994 -0.008852 -0.033755
7.57420 0.02795 14.76706 0.050495 -0.110425 -0.249321
4.81369 5.74190 12.30561 -0.021606 0.018129 0.213170
6.72047 5.76040 8.39306 0.026889 0.033562 -0.025524
4.80034 5.76040 7.02047 -0.016607 -0.032834 -0.024781
6.60898 5.75550 13.81824 -0.002540 0.100899 0.016458
4.79658 3.76129 11.08967 0.009283 0.106638 -0.148903
6.72047 3.84027 9.74976 -0.196092 -0.022921 -0.314696
4.80034 3.84027 5.64686 0.018432 0.024124 -0.029695
6.09649 3.83772 15.05018 0.061896 -0.038520 0.286099
4.81512 9.62777 12.30609 0.032357 0.050152 0.214431
6.72047 9.60067 8.39306 0.013348 -0.034548 0.018800
4.80034 9.60067 7.02047 -0.003286 0.023751 0.007000
6.61094 9.64722 13.82965 -0.042257 0.041083 -0.124857
4.79995 7.68829 11.03316 0.002082 -0.013804 0.015023
6.72047 7.68054 9.74976 0.360218 0.052922 -0.235088
4.80034 7.68054 5.64686 0.025583 0.011214 0.090792
6.12930 7.70704 15.01776 0.059788 -0.142975 0.371737
4.82510 13.53640 12.43753 -0.137622 0.187291 0.200148
6.72047 13.44094 8.39306 0.130649 0.001754 -0.033369
4.80034 13.44094 7.02047 0.011254 0.002831 0.045494
6.73675 13.41536 13.82067 -0.019146 0.105739 0.034742
4.79729 11.61458 11.09643 0.014065 -0.087765 -0.116453
6.72047 11.52081 9.74976 -0.034062 0.044499 -0.155749
4.80034 11.52081 5.64686 0.004829 -0.022978 -0.052951
6.12701 11.56175 15.09949 0.024233 -0.105197 0.384827
8.64870 2.01994 12.42127 0.043945 0.058548 0.105516
10.56074 1.92013 8.39306 -0.126707 -0.020971 -0.115151
8.64061 1.92013 7.02047 -0.009954 -0.066070 -0.047452
10.50609 1.82288 13.85083 -0.085828 0.048609 0.129300
8.64475 0.00356 11.16136 0.016121 0.069549 -0.126427
10.56074 0.00000 9.74976 -0.452380 0.057259 -0.039491
8.64061 0.00000 5.64686 0.002623 0.006990 -0.000732
9.81353 0.11216 15.28828 0.130779 -0.269554 0.285569
8.59795 5.75836 12.52514 -0.063624 0.033123 0.033606
10.56074 5.76040 8.39306 -0.046567 -0.029699 -0.111157
8.64061 5.76040 7.02047 0.033892 -0.020811 -0.000651
10.60389 5.70940 13.76301 0.170120 -0.142598 -0.014110
8.64347 3.91162 11.05954 -0.004759 -0.069255 0.292141
10.56074 3.84027 9.74976 -0.109538 0.010420 -0.449214
8.64061 3.84027 5.64686 -0.029645 0.002380 0.052079
11.49481 3.76623 14.67393 0.072545 0.036381 -0.155351
8.61601 9.60401 12.54424 0.147807 0.017684 0.233064
10.56074 9.60067 8.39306 0.121081 -0.135302 -0.096197
8.64061 9.60067 7.02047 0.054300 0.052067 0.076592
10.53144 9.72424 14.04289 0.030772 -0.330614 0.083412
8.64718 7.67933 11.15610 -0.014485 0.041350 0.132705
10.56074 7.68054 9.74976 -0.549315 0.046196 -0.211677
8.64061 7.68054 5.64686 -0.002180 -0.016567 -0.094703
11.42783 7.66822 14.70803 -0.465144 0.144965 0.727747
8.69009 13.38166 12.45480 0.006764 -0.003640 0.244302
10.56074 13.44094 8.39306 -0.001133 0.057089 -0.173205
8.64061 13.44094 7.02047 0.021802 0.083842 0.028798
10.51619 13.63822 13.97066 -0.263248 -0.005876 0.449673
8.65345 11.47899 11.10332 0.005699 0.001714 0.162076
10.56074 11.52081 9.74976 -0.936291 -0.004023 -0.570810
8.64061 11.52081 5.64686 -0.026180 -0.036242 0.022302
11.04807 11.65082 15.52970 0.235347 0.102015 -0.358838
12.50514 1.98672 12.55916 -0.038316 -0.463992 0.147769
14.40101 1.92013 8.39306 0.110546 0.013634 -0.138508
12.48088 1.92013 7.02047 0.022241 0.020669 0.090702
14.46696 1.88795 13.87086 -0.080203 0.147791 0.007457
12.48318 0.22339 11.00949 -0.062512 -0.028420 -0.554149
14.40101 0.00000 9.74976 0.453456 0.081301 -0.037621
12.48088 0.00000 5.64686 -0.011568 0.035424 -0.088250
15.13772 0.04089 15.11414 0.160120 0.238578 0.420506
12.50550 5.52816 12.37350 -0.146999 0.261837 0.050001
14.40101 5.76040 8.39306 0.056207 -0.005321 -0.141611
12.48088 5.76040 7.02047 -0.013341 0.034105 0.028213
14.34349 5.68650 13.78899 -0.008985 -0.063067 0.028302
12.48456 3.73688 11.02099 0.014179 -0.248140 0.194101
14.40101 3.84027 9.74976 0.147817 -0.033548 -0.480130
12.48088 3.84027 5.64686 -0.010144 0.016658 -0.102515
13.77563 3.80769 15.05203 -0.083841 -0.055374 0.316689
12.53241 8.60041 12.84815 0.100906 0.738288 -0.293491
14.40101 9.60067 8.39306 -0.118322 -0.127765 -0.112001
12.48088 9.60067 7.02047 -0.006435 0.074282 0.054015
14.42799 9.73165 13.95675 -0.014799 -0.089336 0.218936
12.48836 7.27923 10.91209 -0.061954 0.753272 0.240110
14.40101 7.68054 9.74976 0.588762 0.007366 -0.316190
12.48088 7.68054 5.64686 0.038141 -0.053654 0.048996
13.74450 7.70515 14.80815 -0.083098 -0.282658 0.353327
12.46512 14.24567 12.79676 0.233958 -0.544157 0.626493
14.40101 13.44094 8.39306 -0.009419 0.072185 -0.201287
12.48088 13.44094 7.02047 0.024267 -0.028711 0.152276
14.42543 13.54706 13.96834 -0.112494 -0.026540 0.077012
12.47380 11.52399 10.86838 0.100705 0.282284 0.114319
14.40101 11.52081 9.74976 0.787909 -0.034078 -0.522221
12.48088 11.52081 5.64686 0.006458 -0.045428 -0.118921
13.89827 11.62076 15.44836 -0.021818 0.020010 0.267074
12.46903 11.59499 13.30682 -0.450926 -0.529091 -0.739029
-----------------------------------------------------------------------------------
total drift: 0.011115 0.011698 0.023277
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -638.4809005648 eV
energy without entropy= -638.4942247070 energy(sigma->0) = -638.48534195
d Force = 0.5953989E+00[ 0.393E+00, 0.798E+00] d Energy = 0.5931027E+00 0.230E-02
d Force = 0.3765015E+03[ 0.376E+03, 0.377E+03] d Ewald = 0.3765038E+03-0.228E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2512: real time 0.2512
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.593103 1 .order -0.595399 -0.797977 -0.392821
(g-gl).g = 0.869E+00 g.g = 0.972E+00 gl.gl = 0.784E+00
g(Force) = 0.972E+00 g(Stress)= 0.000E+00 ortho = 0.459E-02
gamma = 1.10794
trial = 0.81666
opt step = 1.66752 (harmonic = 1.60845) maximal distance =0.18233273
next E = -638.682943 (d E = -0.79514)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1960: real time 0.1960
FEWALD: cpu time 0.0141: real time 0.0141
ORTHCH: cpu time 0.4442: real time 0.4503
LOOP+: cpu time 36.2473: real time 36.4946
----------------------------------------- Iteration 16( 1) ---------------------------------------
POTLOK: cpu time 0.2193: real time 0.2192
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3126: real time 2.3269
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1167: real time 0.1241
MIXING: cpu time 0.0065: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.6851: real time 2.7068
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3028151E-01 (-0.4005902E+01)
number of electron 525.9999840 magnetization
augmentation part -22.6198653 magnetization
free energy = -0.638511176109E+03 energy without entropy= -0.638524910041E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
POTLOK: cpu time 0.2182: real time 0.2181
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6374: real time 2.6519
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1168: real time 0.1247
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0090: real time 3.0313
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1759451E+00 (-0.1944597E+00)
number of electron 525.9999842 magnetization
augmentation part -22.6433275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8992
0.8992
free energy = -0.638687121180E+03 energy without entropy= -0.638703918077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
POTLOK: cpu time 0.2184: real time 0.2183
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7597: real time 2.7730
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1248
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.1312: real time 3.1528
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1899431E-02 (-0.1066342E-01)
number of electron 525.9999842 magnetization
augmentation part -22.6470106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9656
0.9656 0.9656
free energy = -0.638685221749E+03 energy without entropy= -0.638703105159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2178
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7477: real time 2.7612
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1244
MIXING: cpu time 0.0077: real time 0.0077
--------------------------------------------
LOOP: cpu time 3.1190: real time 3.1404
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1087428E-02 (-0.2100908E-02)
number of electron 525.9999843 magnetization
augmentation part -22.6468903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0713
1.3049 1.3049 0.6040
free energy = -0.638686309177E+03 energy without entropy= -0.638700494669E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2182
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7086: real time 2.7221
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1167: real time 0.1236
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.0810: real time 3.1013
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.8877792E-03 (-0.2311040E-02)
number of electron 525.9999842 magnetization
augmentation part -22.6474981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
2.1115 1.1307 0.9795 0.3493
free energy = -0.638685421398E+03 energy without entropy= -0.638704841950E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
POTLOK: cpu time 0.2190: real time 0.2190
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7243: real time 2.7378
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1226
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 3.0974: real time 3.1173
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1192816E-02 (-0.1474020E-02)
number of electron 525.9999842 magnetization
augmentation part -22.6481047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0843
2.4417 1.0240 1.0240 0.6278 0.3041
free energy = -0.638684228582E+03 energy without entropy= -0.638698010112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
POTLOK: cpu time 0.2187: real time 0.2186
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6028: real time 2.6162
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1233
MIXING: cpu time 0.0089: real time 0.0089
--------------------------------------------
LOOP: cpu time 2.9758: real time 2.9964
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.5129706E-03 (-0.4248708E-03)
number of electron 525.9999842 magnetization
augmentation part -22.6480241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0334
2.4535 1.0654 1.0654 0.8935 0.4152 0.3076
free energy = -0.638683715612E+03 energy without entropy= -0.638698828495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
POTLOK: cpu time 0.2185: real time 0.2185
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5182: real time 2.5319
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1172: real time 0.1245
MIXING: cpu time 0.0098: real time 0.0098
--------------------------------------------
LOOP: cpu time 2.8933: real time 2.9142
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.5054228E-04 (-0.7278493E-04)
number of electron 525.9999842 magnetization
augmentation part -22.6478490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0052
2.4903 1.2087 1.2087 0.8859 0.3097 0.4667 0.4667
free energy = -0.638683665069E+03 energy without entropy= -0.638699539440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
POTLOK: cpu time 0.2198: real time 0.2197
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6589: real time 2.6719
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1171: real time 0.1246
MIXING: cpu time 0.0097: real time 0.0097
--------------------------------------------
LOOP: cpu time 3.0350: real time 3.0555
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.1447627E-04 (-0.2349213E-04)
number of electron 525.9999842 magnetization
augmentation part -22.6478439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0342
2.5912 1.4823 1.4823 0.7474 0.7474 0.5091 0.3066 0.4072
free energy = -0.638683650593E+03 energy without entropy= -0.638698626525E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 10) ---------------------------------------
POTLOK: cpu time 0.2189: real time 0.2189
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6063: real time 2.6208
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1178: real time 0.1243
MIXING: cpu time 0.0104: real time 0.0104
--------------------------------------------
LOOP: cpu time 2.9828: real time 3.0038
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1238285E-04 (-0.1547593E-04)
number of electron 525.9999842 magnetization
augmentation part -22.6477682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
2.8368 1.6159 1.6159 0.8644 0.8644 0.6901 0.4518 0.3070 0.3223
free energy = -0.638683662976E+03 energy without entropy= -0.638699314215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 11) ---------------------------------------
POTLOK: cpu time 0.2196: real time 0.2196
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.4052: real time 2.4193
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1255
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 2.7818: real time 2.8047
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1774596E-04 (-0.8016205E-05)
number of electron 525.9999842 magnetization
augmentation part -22.6477462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0275
2.7554 1.5772 1.5772 0.9938 0.9938 0.8294 0.4894 0.4488 0.3089 0.3007
free energy = -0.638683680722E+03 energy without entropy= -0.638699353057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 12) ---------------------------------------
POTLOK: cpu time 0.2184: real time 0.2183
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.8147: real time 1.8297
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 2.0625: real time 2.0778
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.8265197E-05 (-0.2252756E-05)
number of electron 525.9999842 magnetization
augmentation part -22.6477462 magnetization
free energy = -0.638683688987E+03 energy without entropy= -0.638698897487E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5389 2 -88.2728 3 -87.9881 4 -88.6213 5 -88.5505
6 -88.2842 7 -88.3415 8 -88.6332 9 -88.7682 10 -88.2848
11 -87.9842 12 -88.7124 13 -88.3922 14 -88.2890 15 -88.3487
16 -88.8505 17 -88.9223 18 -88.3031 19 -88.0179 20 -88.7387
21 -88.6505 22 -88.3244 23 -88.3204 24 -89.0295 25 -88.6620
26 -88.2824 27 -88.0156 28 -88.7130 29 -88.5089 30 -88.3539
31 -88.3344 32 -88.9609 33 -88.4688 34 -88.2591 35 -88.0012
36 -88.5071 37 -88.1159 38 -88.2901 39 -88.3157 40 -88.7945
41 -88.4447 42 -88.2804 43 -88.0101 44 -88.5196 45 -88.3126
46 -88.2851 47 -88.2939 48 -88.2548 49 -88.4463 50 -88.2871
51 -88.0164 52 -88.5190 53 -88.2010 54 -88.2958 55 -88.3981
56 -88.1472 57 -88.5457 58 -88.2648 59 -88.0042 60 -88.5813
61 -88.3484 62 -88.3384 63 -88.3264 64 -88.2147 65 -88.5393
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96 -89.2383 97 -88.7017 98 -88.2932 99 -87.9997 100 -88.5990
101 -88.4127 102 -88.3770 103 -88.3260 104 -88.3152 105 -88.4560
106 -88.3123 107 -88.0027 108 -88.7130 109 -88.3246 110 -88.3307
111 -88.3025 112 -88.3752 113 -88.9984 114 -88.4048 115 -88.0341
116 -89.2794 117 -88.3835 118 -88.3901 119 -88.3828 120 -88.9729
121 -88.7631 122 -88.3931 123 -88.0393 124 -88.8249 125 -89.0316
126 -88.5080 127 -88.3132 128 -89.1162 129-106.7888
E-fermi : 0.6566 XC(G=0): -5.7706 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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235 -0.0822 2.00000
236 -0.0333 2.00001
237 -0.0135 2.00002
238 0.0359 2.00010
239 0.0501 2.00016
240 0.0553 2.00018
241 0.0575 2.00019
242 0.0830 2.00038
243 0.1266 2.00116
244 0.1604 2.00252
245 0.1814 2.00396
246 0.2363 2.01137
247 0.2840 2.02427
248 0.3327 2.04437
249 0.3360 2.04587
250 0.3659 2.05935
251 0.3716 2.06166
252 0.4076 2.07079
253 0.4324 2.06711
254 0.4637 2.04207
255 0.4971 1.97866
256 0.5084 1.94650
257 0.5127 1.93289
258 0.5307 1.86567
259 0.5402 1.82345
260 0.5516 1.76674
261 0.5603 1.71944
262 0.5708 1.65729
263 0.6019 1.44421
264 0.6340 1.18994
265 0.7543 0.27224
266 0.7995 0.07023
267 0.8309 -0.01235
268 0.9347 -0.06422
269 1.0309 -0.02368
270 1.1616 -0.00207
271 1.2297 -0.00039
272 1.2857 -0.00008
273 1.3295 -0.00002
274 1.3560 -0.00001
275 1.3964 -0.00000
276 1.4234 -0.00000
277 1.4564 -0.00000
278 1.4677 -0.00000
279 1.4887 -0.00000
280 1.5012 -0.00000
281 1.5399 -0.00000
282 1.6019 -0.00000
283 1.6363 -0.00000
284 1.7572 -0.00000
285 1.8002 -0.00000
286 1.9691 -0.00000
287 1.9895 -0.00000
288 2.0759 -0.00000
289 2.1388 -0.00000
290 2.1565 -0.00000
291 2.1825 -0.00000
292 2.2371 -0.00000
293 2.2607 -0.00000
294 2.2852 -0.00000
295 2.3127 -0.00000
296 2.3576 -0.00000
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298 2.4296 -0.00000
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300 2.5096 -0.00000
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312 2.8916 -0.00000
313 2.9740 -0.00000
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317 3.0687 -0.00000
318 3.0831 -0.00000
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321 3.1261 -0.00000
322 3.1690 -0.00000
323 3.1765 -0.00000
324 3.2212 -0.00000
325 3.2409 -0.00000
326 3.2516 -0.00000
327 3.2937 -0.00000
328 3.3121 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.036 26.562 -0.002 -0.001 0.001 -0.003 -0.002 0.001
26.562 37.069 -0.002 -0.001 0.001 -0.004 -0.002 0.002
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0.001 0.001 -0.000 0.000 4.271 -0.000 0.000 7.964
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0.001 0.002 -0.000 0.000 7.964 -0.000 0.000 14.859
total augmentation occupancy for first ion, spin component: 1
5.941 -2.299 -0.027 0.014 0.001 0.013 -0.012 0.001
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0.001 0.002 -0.002 0.008 -0.764 0.000 -0.002 0.193
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1168: real time 0.1241
FORLOC: cpu time 0.2394: real time 0.2394
FORNL : cpu time 0.4203: real time 0.4230
STRESS: cpu time 1.2815: real time 1.2859
FORCOR: cpu time 0.4583: real time 0.4583
FORHAR: cpu time 0.2793: real time 0.2793
MIXING: cpu time 0.0115: real time 0.0115
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37763.35584 38932.05135-48199.61627 7.26914 -33.79097 39.49809
Hartree 41305.01628 41849.42403-40052.22320 0.45180 -9.81986 6.68586
E(xc) -1671.92645 -1673.02044 -1672.01033 -0.05651 0.28960 -0.20684
Local -85624.31256-87424.41363 81696.48669 -8.07018 46.19360 -52.07256
n-local 5059.57466 5150.67850 5026.10024 1.72584 -5.81505 8.35036
augment -575.45605 -591.42300 -578.78335 -0.14172 0.70513 -1.03297
Kinetic 3599.33482 3683.03168 3664.92408 -1.01193 -1.10653 -1.32140
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.7616836 49.9802675 8.5296281 0.1664333 -3.3440714 -0.0994543
in kB -6.7573338 16.2671466 2.7761498 0.0541693 -1.0883995 -0.0323695
external PRESSURE = 4.0953209 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.960E+01 -.136E+02 -.132E+03 0.930E+01 0.141E+02 0.132E+03 0.341E+00 -.440E+00 0.716E-01 0.471E-03 0.101E-02 -.759E-02
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-----------------------------------------------------------------------------------------------
0.127E+02 -.309E+01 -.825E+02 -.725E-12 0.330E-12 0.114E-12 -.127E+02 0.307E+01 0.831E+02 0.408E-02 -.155E-02 -.545E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.95543 2.01881 12.45137 0.037885 0.094718 0.206592
2.88020 1.92013 8.39306 -0.136364 0.022062 -0.013257
0.96007 1.92013 7.02047 -0.022966 -0.064125 -0.065224
2.88199 1.89304 13.83081 0.026302 0.100611 -0.066756
0.94977 0.01105 11.18601 0.012841 0.016033 -0.278528
2.88020 0.00000 9.74976 -0.481318 -0.033259 -0.027633
0.96007 0.00000 5.64686 0.001016 0.000935 0.045304
2.05651 0.02429 14.91716 0.095205 0.017475 0.028153
0.95147 5.75798 12.54832 0.114666 -0.011527 -0.084505
2.88020 5.76040 8.39306 -0.026715 0.004159 0.000349
0.96007 5.76040 7.02047 -0.024819 -0.038479 -0.008066
2.93887 5.71874 13.82148 0.132350 0.121552 0.057008
0.95457 3.91000 11.08200 0.068877 -0.082427 0.160616
2.88020 3.84027 9.74976 0.052175 -0.033768 -0.239441
0.96007 3.84027 5.64686 0.058954 0.015196 0.059232
3.82253 3.79939 14.75995 0.160327 -0.010006 -0.173748
0.92293 9.61745 12.53921 0.369270 -0.071213 -0.036673
2.88020 9.60067 8.39306 -0.017715 -0.011223 0.050008
0.96007 9.60067 7.02047 -0.092284 0.079850 0.067217
2.93659 9.65960 13.82007 0.102604 -0.039805 0.003992
0.94676 7.67187 11.17562 0.056213 0.090593 -0.036407
2.88020 7.68054 9.74976 -0.435297 0.036481 -0.110689
0.96007 7.68054 5.64686 -0.021772 -0.010394 -0.068642
3.90080 7.68656 14.59994 0.062383 0.051324 -0.174667
0.85235 13.38668 12.47929 0.472104 -0.055672 0.191339
2.88020 13.44094 8.39306 -0.121952 -0.005003 0.012948
0.96007 13.44094 7.02047 -0.089850 0.034069 0.013794
2.84001 13.49070 13.84453 -0.008624 -0.129186 -0.181939
0.94412 11.49296 11.11418 0.018940 0.031163 0.041103
2.88020 11.52081 9.74976 -0.048705 0.087534 -0.102411
0.96007 11.52081 5.64686 0.086904 -0.028182 0.000567
3.86619 11.59670 14.72441 0.059174 -0.090509 -0.211504
4.82989 1.86052 12.45618 -0.122931 -0.314011 0.134645
6.72047 1.92013 8.39306 0.144513 0.018981 -0.028751
4.80034 1.92013 7.02047 0.001378 -0.013060 0.033914
6.72414 1.96714 13.84108 -0.135329 0.153419 -0.098239
4.79695 0.01163 11.03791 -0.017172 0.016420 0.050300
6.72047 0.00000 9.74976 0.370693 -0.034074 -0.047322
4.80034 0.00000 5.64686 0.027918 -0.008655 -0.030312
7.56982 0.02842 14.76228 0.152380 -0.135259 -0.186008
4.81918 5.73859 12.31360 -0.101393 0.079798 0.234727
6.72047 5.76040 8.39306 0.034356 0.032462 -0.009974
4.80034 5.76040 7.02047 -0.017464 -0.029831 -0.029581
6.59754 5.75750 13.84416 -0.018583 0.095239 0.032110
4.79674 3.75970 11.09652 0.006220 0.109758 -0.179967
6.72047 3.84027 9.74976 -0.137152 -0.018180 -0.219361
4.80034 3.84027 5.64686 0.019253 0.023842 -0.021534
6.10901 3.84435 15.10178 -0.002717 -0.017035 0.294270
4.82315 9.63527 12.31170 -0.068607 -0.055904 0.268546
6.72047 9.60067 8.39306 0.019255 -0.034918 0.035116
4.80034 9.60067 7.02047 -0.002609 0.021012 0.003675
6.59840 9.63830 13.85637 -0.052232 0.036083 -0.143833
4.80106 7.68939 11.03544 -0.007235 -0.006482 0.048800
6.72047 7.68054 9.74976 0.407083 0.047754 -0.148705
4.80034 7.68054 5.64686 0.025367 0.012354 0.088008
6.14990 7.70351 15.07468 -0.041574 -0.142933 0.342068
4.83012 13.53116 12.45536 -0.190845 0.233097 0.259510
6.72047 13.44094 8.39306 0.134536 0.006946 -0.015097
4.80034 13.44094 7.02047 0.009965 0.006436 0.033356
6.73410 13.39791 13.85730 -0.090412 0.075732 -0.051257
4.79903 11.61665 11.10453 -0.003017 -0.076580 -0.186992
6.72047 11.52081 9.74976 0.007517 0.051139 -0.073361
4.80034 11.52081 5.64686 0.006575 -0.018834 -0.046360
6.14129 11.54144 15.15631 -0.003798 -0.019002 0.370691
8.64853 2.01194 12.44248 0.026801 0.145538 0.159622
10.56074 1.92013 8.39306 -0.126112 -0.028075 -0.084616
8.64061 1.92013 7.02047 -0.009146 -0.063258 -0.047705
10.49718 1.82474 13.89503 -0.127748 -0.058483 0.122030
8.63937 -0.00064 11.18558 0.044489 0.150079 -0.352656
10.56074 0.00000 9.74976 -0.364346 0.062771 0.221757
8.64061 0.00000 5.64686 0.001193 0.003661 -0.001922
9.79444 0.12876 15.38132 0.177112 -0.280847 0.087468
8.58349 5.76189 12.55496 -0.014087 -0.033871 -0.068688
10.56074 5.76040 8.39306 -0.025141 -0.015067 -0.070966
8.64061 5.76040 7.02047 0.036517 -0.023014 0.012706
10.59468 5.69530 13.78057 0.254853 0.109210 -0.084678
8.64363 3.91170 11.07966 -0.021920 -0.083073 0.233825
10.56074 3.84027 9.74976 -0.195429 0.001164 -0.352841
8.64061 3.84027 5.64686 -0.026548 0.000867 0.040814
11.49891 3.77239 14.67497 0.116046 -0.107555 -0.094885
8.59908 9.61019 12.57314 0.284086 -0.001433 0.224393
10.56074 9.60067 8.39306 0.106855 -0.134105 -0.067143
8.64061 9.60067 7.02047 0.054285 0.055582 0.071162
10.52776 9.73501 14.08714 -0.009547 -0.384692 -0.033954
8.64116 7.68211 11.18315 0.029376 0.070842 -0.024308
10.56074 7.68054 9.74976 -0.512135 0.021192 0.027164
8.64061 7.68054 5.64686 0.002708 -0.011945 -0.095323
11.39393 7.65494 14.78373 -0.115507 0.213635 0.487513
8.68162 13.39402 12.47530 0.114877 -0.127031 0.374810
10.56074 13.44094 8.39306 -0.008929 0.046333 -0.146629
8.64061 13.44094 7.02047 0.024151 0.089059 0.020000
10.50649 13.65806 14.02160 -0.332089 -0.030063 0.409687
8.65109 11.48420 11.12446 0.035460 0.016138 0.086530
10.56074 11.52081 9.74976 -0.713708 -0.001375 -0.322550
8.64061 11.52081 5.64686 -0.033724 -0.037243 0.025870
11.02119 11.66470 15.56491 0.578443 0.086545 -0.746428
12.51265 1.98950 12.60428 -0.146392 -0.618344 -0.004989
14.40101 1.92013 8.39306 0.107281 0.013363 -0.118103
12.48088 1.92013 7.02047 0.024073 0.008226 0.090161
14.46986 1.89312 13.91550 -0.025708 0.165258 -0.039412
12.48697 0.17409 11.05595 -0.096888 0.229851 -0.756050
14.40101 0.00000 9.74976 0.378936 0.080170 0.187368
12.48088 0.00000 5.64686 -0.008064 0.037298 -0.093073
15.14617 0.05442 15.16625 0.114477 0.166557 0.388008
12.51105 5.50706 12.38792 -0.223873 0.495129 -0.135625
14.40101 5.76040 8.39306 0.031322 0.008290 -0.104033
12.48088 5.76040 7.02047 -0.014668 0.030453 0.023601
14.34346 5.67121 13.81422 -0.079379 -0.029704 0.032194
12.48432 3.71303 11.01959 0.033616 -0.165236 0.312798
14.40101 3.84027 9.74976 0.200134 -0.045823 -0.400817
12.48088 3.84027 5.64686 -0.011057 0.024719 -0.098095
13.78062 3.80991 15.10665 -0.095020 -0.057716 0.298486
12.52949 8.58126 12.90178 0.029307 0.881500 0.103515
14.40101 9.60067 8.39306 -0.111325 -0.147270 -0.103098
12.48088 9.60067 7.02047 -0.008714 0.073635 0.056737
14.45239 9.73249 14.01153 -0.243477 -0.004753 0.212499
12.48840 7.33485 10.96627 -0.065642 0.312535 -0.068827
14.40101 7.68054 9.74976 0.492776 -0.010208 -0.092427
12.48088 7.68054 5.64686 0.044385 -0.054507 0.041747
13.75218 7.69674 14.83002 -0.314038 -0.319531 0.370265
12.47423 14.22602 12.85433 0.145856 -0.481123 0.642096
14.40101 13.44094 8.39306 -0.004818 0.090025 -0.201913
12.48088 13.44094 7.02047 0.027925 -0.025646 0.155640
14.43299 13.55569 14.01844 -0.131798 -0.144508 0.140736
12.50195 11.54491 10.87961 -0.429418 0.287385 -0.809145
14.40101 11.52081 9.74976 1.057453 -0.029033 -0.554813
12.48088 11.52081 5.64686 0.003723 -0.045833 -0.118939
13.92490 11.62635 15.50632 -0.427825 0.024669 -0.271414
12.47470 11.57020 13.24981 -0.318043 -0.586011 1.133648
-----------------------------------------------------------------------------------
total drift: 0.022389 -0.014066 0.026456
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -638.6836889872 eV
energy without entropy= -638.6988974868 energy(sigma->0) = -638.68875849
d Force = 0.2053378E+00[ 0.140E-02, 0.409E+00] d Energy = 0.2027884E+00 0.255E-02
d Force = 0.3910191E+03[ 0.390E+03, 0.392E+03] d Ewald = 0.3910234E+03-0.437E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2513: real time 0.2512
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1959: real time 0.1959
FEWALD: cpu time 0.0140: real time 0.0140
ORTHCH: cpu time 0.4459: real time 0.4508
LOOP+: cpu time 38.6125: real time 38.8799
----------------------------------------- Iteration 17( 1) ---------------------------------------
POTLOK: cpu time 0.2190: real time 0.2189
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3433: real time 2.3581
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1173: real time 0.1254
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.7163: real time 2.7392
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3059758E+00 (-0.2392206E+01)
number of electron 525.9999989 magnetization
augmentation part -22.6283352 magnetization
free energy = -0.638989656478E+03 energy without entropy= -0.639007329386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
POTLOK: cpu time 0.2182: real time 0.2182
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6580: real time 2.6717
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1235
MIXING: cpu time 0.0070: real time 0.0070
--------------------------------------------
LOOP: cpu time 3.0294: real time 3.0499
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.9983311E-01 (-0.1150481E+00)
number of electron 525.9999990 magnetization
augmentation part -22.6403095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8732
0.8732
free energy = -0.639089489590E+03 energy without entropy= -0.639096950084E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
POTLOK: cpu time 0.2187: real time 0.2186
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6960: real time 2.7097
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1167: real time 0.1241
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.0682: real time 3.0891
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1687885E-02 (-0.8505172E-02)
number of electron 525.9999988 magnetization
augmentation part -22.6413989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7079
0.7079 0.7079
free energy = -0.639091177476E+03 energy without entropy= -0.639128155066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2182
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6569: real time 2.6719
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1235
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 3.0283: real time 3.0504
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.6679980E-02 (-0.3867907E-02)
number of electron 525.9999990 magnetization
augmentation part -22.6425525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9561
1.2593 1.2593 0.3496
free energy = -0.639084497495E+03 energy without entropy= -0.639097452743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
POTLOK: cpu time 0.2190: real time 0.2189
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6758: real time 2.6894
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1167: real time 0.1240
MIXING: cpu time 0.0081: real time 0.0081
--------------------------------------------
LOOP: cpu time 3.0490: real time 3.0697
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1306734E-03 (-0.1604971E-02)
number of electron 525.9999990 magnetization
augmentation part -22.6434282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0113
1.5006 1.5006 0.7305 0.3135
free energy = -0.639084628169E+03 energy without entropy= -0.639100926885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2181
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.7107: real time 2.7243
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1239
MIXING: cpu time 0.0086: real time 0.0086
--------------------------------------------
LOOP: cpu time 3.0833: real time 3.1044
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.4500112E-03 (-0.1116117E-02)
number of electron 525.9999989 magnetization
augmentation part -22.6433202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0480
2.3239 1.2392 1.0154 0.3415 0.3198
free energy = -0.639084178158E+03 energy without entropy= -0.639105374060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
POTLOK: cpu time 0.2185: real time 0.2184
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7306: real time 2.7445
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1236
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 3.1037: real time 3.1247
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.2810700E-03 (-0.3770225E-03)
number of electron 525.9999990 magnetization
augmentation part -22.6435388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9967
2.4741 1.1372 1.1372 0.5816 0.3503 0.2999
free energy = -0.639083897088E+03 energy without entropy= -0.639099404380E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2181
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7319: real time 2.7463
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1242
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 3.1049: real time 3.1272
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1472892E-03 (-0.9737858E-04)
number of electron 525.9999989 magnetization
augmentation part -22.6436483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9893
2.5543 1.2087 1.2087 0.8878 0.4262 0.3446 0.2951
free energy = -0.639083749798E+03 energy without entropy= -0.639101525479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2181
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6061: real time 2.6198
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1239
MIXING: cpu time 0.0101: real time 0.0100
--------------------------------------------
LOOP: cpu time 2.9801: real time 3.0013
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.6512651E-05 (-0.1790382E-04)
number of electron 525.9999990 magnetization
augmentation part -22.6437376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0075
2.5960 1.3835 1.3835 0.8958 0.7312 0.4341 0.3361 0.2995
free energy = -0.639083756311E+03 energy without entropy= -0.639100857416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
POTLOK: cpu time 0.2224: real time 0.2224
SETDIJ: cpu time 0.0292: real time 0.0292
EDDAV: cpu time 2.0107: real time 2.0242
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1169: real time 0.1245
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 2.3903: real time 2.4113
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1130643E-04 (-0.4192243E-05)
number of electron 525.9999990 magnetization
augmentation part -22.6437069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0701
2.7758 1.9119 1.2831 1.0147 1.0147 0.5525 0.4412 0.2980 0.3390
free energy = -0.639083767618E+03 energy without entropy= -0.639100824270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 11) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.8345: real time 1.8495
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1168: real time 0.1241
MIXING: cpu time 0.0110: real time 0.0110
--------------------------------------------
LOOP: cpu time 2.2095: real time 2.2317
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1940150E-04 (-0.3222403E-05)
number of electron 525.9999990 magnetization
augmentation part -22.6436522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0443
2.8541 2.0582 1.2017 1.0974 1.0974 0.6249 0.4743 0.2981 0.3402 0.3963
free energy = -0.639083787019E+03 energy without entropy= -0.639100907817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 12) ---------------------------------------
POTLOK: cpu time 0.2184: real time 0.2184
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 1.7440: real time 1.7575
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 1.9919: real time 2.0053
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5935515E-05 (-0.1844506E-05)
number of electron 525.9999990 magnetization
augmentation part -22.6436522 magnetization
free energy = -0.639083792955E+03 energy without entropy= -0.639101017155E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5417 2 -88.2759 3 -87.9901 4 -88.6183 5 -88.5618
6 -88.2910 7 -88.3503 8 -88.6482 9 -88.7715 10 -88.2867
11 -87.9867 12 -88.7075 13 -88.3904 14 -88.2844 15 -88.3445
16 -88.8761 17 -88.9391 18 -88.3040 19 -88.0173 20 -88.7374
21 -88.6503 22 -88.3255 23 -88.3202 24 -89.0566 25 -88.6706
26 -88.2855 27 -88.0178 28 -88.7174 29 -88.5258 30 -88.3581
31 -88.3324 32 -88.9901 33 -88.4587 34 -88.2623 35 -88.0038
36 -88.5018 37 -88.1261 38 -88.2997 39 -88.3163 40 -88.8417
41 -88.4420 42 -88.2813 43 -88.0136 44 -88.5008 45 -88.3121
46 -88.2818 47 -88.2977 48 -88.2300 49 -88.4441 50 -88.2881
51 -88.0187 52 -88.5055 53 -88.1987 54 -88.2959 55 -88.3954
56 -88.1234 57 -88.5470 58 -88.2702 59 -88.0084 60 -88.5741
61 -88.3553 62 -88.3482 63 -88.3286 64 -88.2011 65 -88.5395
66 -88.3054 67 -87.9675 68 -88.6546 69 -88.5566 70 -88.3926
71 -88.3125 72 -88.2066 73 -88.7089 74 -88.3094 75 -87.9795
76 -88.7830 77 -88.3947 78 -88.3570 79 -88.3250 80 -88.9272
81 -88.8251 82 -88.3998 83 -88.0158 84 -89.3501 85 -88.5945
86 -88.4063 87 -88.3190 88 -89.0418 89 -88.6184 90 -88.3997
91 -88.0063 92 -88.8275 93 -88.5272 94 -88.5084 95 -88.3561
96 -89.1959 97 -88.7275 98 -88.2967 99 -88.0040 100 -88.5973
101 -88.4700 102 -88.3828 103 -88.3279 104 -88.3115 105 -88.4564
106 -88.3213 107 -88.0049 108 -88.7079 109 -88.3487 110 -88.3353
111 -88.3076 112 -88.3476 113 -89.0563 114 -88.4112 115 -88.0388
116 -89.3085 117 -88.4027 118 -88.4030 119 -88.3821 120 -88.9938
121 -88.7837 122 -88.3993 123 -88.0456 124 -88.8157 125 -89.0381
126 -88.5170 127 -88.3168 128 -89.1000 129-106.7799
E-fermi : 0.6554 XC(G=0): -5.7728 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.2594 2.00000
2 -21.2484 2.00000
3 -21.2390 2.00000
4 -21.2165 2.00000
5 -21.1662 2.00000
6 -11.5975 2.00000
7 -11.0174 2.00000
8 -10.8870 2.00000
9 -10.7605 2.00000
10 -10.5122 2.00000
11 -10.5084 2.00000
12 -10.3913 2.00000
13 -10.3152 2.00000
14 -10.0716 2.00000
15 -10.0483 2.00000
16 -9.9814 2.00000
17 -9.9664 2.00000
18 -9.9454 2.00000
19 -9.7781 2.00000
20 -9.5899 2.00000
21 -9.5795 2.00000
22 -9.4084 2.00000
23 -9.3615 2.00000
24 -9.3182 2.00000
25 -9.2990 2.00000
26 -9.2256 2.00000
27 -9.2189 2.00000
28 -9.0385 2.00000
29 -9.0052 2.00000
30 -8.9545 2.00000
31 -8.9487 2.00000
32 -8.9049 2.00000
33 -8.8422 2.00000
34 -8.7938 2.00000
35 -8.7580 2.00000
36 -8.7523 2.00000
37 -8.7038 2.00000
38 -8.6812 2.00000
39 -8.6431 2.00000
40 -8.5189 2.00000
41 -8.5074 2.00000
42 -8.4645 2.00000
43 -8.4585 2.00000
44 -8.4560 2.00000
45 -8.3749 2.00000
46 -8.3535 2.00000
47 -8.3153 2.00000
48 -8.3091 2.00000
49 -8.2275 2.00000
50 -8.2151 2.00000
51 -8.1922 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1164: real time 0.1239
FORLOC: cpu time 0.2392: real time 0.2392
FORNL : cpu time 0.4159: real time 0.4192
STRESS: cpu time 1.2828: real time 1.2868
FORCOR: cpu time 0.4580: real time 0.4579
FORHAR: cpu time 0.2793: real time 0.2792
MIXING: cpu time 0.0115: real time 0.0115
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37463.11504 38626.02535-47887.41806 4.64421 -25.81633 48.94981
Hartree 41010.90104 41555.38723-39755.94102 0.88555 -7.09612 9.22576
E(xc) -1671.02749 -1671.99977 -1671.04756 -0.01490 0.22119 -0.28645
Local -85027.26036-86821.57015 81089.08743 -5.70812 35.96239 -64.51534
n-local 5057.21807 5145.92677 5023.13717 0.75754 -4.50695 10.20116
augment -575.62721 -591.39912 -578.54876 -0.09297 0.67133 -1.13529
Kinetic 3596.75497 3679.23303 3659.44625 -0.53035 -1.46864 -1.59729
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.2741646 45.2551163 2.3672338 -0.0590398 -2.0331286 0.8423684
in kB -7.2496031 14.7292451 0.7704668 -0.0192158 -0.6617252 0.2741668
external PRESSURE = 2.7500363 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
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length of vectors
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-----------------------------------------------------------------------------------------------
0.131E+02 -.288E+01 -.806E+02 0.206E-12 0.000E+00 0.148E-11 -.131E+02 0.288E+01 0.806E+02 0.505E-02 0.269E-02 0.782E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.95210 2.01887 12.47484 0.064826 0.020354 0.123118
2.88020 1.92013 8.39306 -0.138127 0.020424 -0.000572
0.96007 1.92013 7.02047 -0.027801 -0.056832 -0.066422
2.88503 1.89969 13.84826 -0.026680 0.035198 -0.077447
0.94807 0.00850 11.18938 0.024237 0.065251 -0.192313
2.88020 0.00000 9.74976 -0.463886 -0.029348 0.021140
0.96007 0.00000 5.64686 0.005832 0.002763 0.056106
2.06154 0.02642 14.93652 0.110504 -0.001877 -0.019498
0.95256 5.75834 12.56085 0.083868 0.019970 -0.058325
2.88020 5.76040 8.39306 -0.037463 0.002030 0.013873
0.96007 5.76040 7.02047 -0.036191 -0.039846 0.000597
2.94138 5.72619 13.83663 0.034856 0.080042 0.032940
0.95562 3.90575 11.10166 0.054783 -0.065348 0.017068
2.88020 3.84027 9.74976 -0.020750 -0.027698 -0.175949
0.96007 3.84027 5.64686 0.067793 0.014917 0.048631
3.83400 3.80457 14.76009 0.211843 0.010185 -0.152595
0.93343 9.61800 12.55202 0.170088 -0.010139 0.032988
2.88020 9.60067 8.39306 -0.025145 -0.009544 0.062231
0.96007 9.60067 7.02047 -0.098972 0.084368 0.063632
2.93773 9.65734 13.83145 0.098442 -0.046273 0.009818
0.94620 7.67862 11.19111 0.059376 0.011881 -0.147390
2.88020 7.68054 9.74976 -0.460623 0.040084 -0.041543
0.96007 7.68054 5.64686 -0.015267 -0.007353 -0.070237
3.91288 7.68832 14.59865 0.160212 0.054520 -0.108306
0.86373 13.38931 12.50402 0.227717 -0.004850 0.144082
2.88020 13.44094 8.39306 -0.121828 -0.006335 0.026840
0.96007 13.44094 7.02047 -0.094177 0.023338 0.006270
2.83455 13.48313 13.85585 0.073336 -0.057745 -0.060995
0.94024 11.50096 11.13263 0.060473 -0.015001 -0.042772
2.88020 11.52081 9.74976 -0.129492 0.085719 -0.049023
0.96007 11.52081 5.64686 0.096820 -0.028058 -0.004517
3.87797 11.59042 14.72131 0.107526 -0.054458 -0.174376
4.82756 1.84868 12.47388 -0.133199 -0.090975 -0.046185
6.72047 1.92013 8.39306 0.143433 0.020509 -0.020090
4.80034 1.92013 7.02047 0.001210 -0.011890 0.028529
6.71286 1.98100 13.85727 -0.038482 0.056224 -0.070932
4.79697 0.01158 11.04774 -0.023502 -0.018230 0.025596
6.72047 0.00000 9.74976 0.326701 -0.037273 -0.010474
4.80034 0.00000 5.64686 0.029018 -0.008996 -0.031017
7.57440 0.02226 14.75053 0.212488 0.006941 -0.138904
4.81770 5.74038 12.32963 -0.079666 0.049904 0.098987
6.72047 5.76040 8.39306 0.046951 0.029167 0.002021
4.80034 5.76040 7.02047 -0.014495 -0.027122 -0.027182
6.58970 5.76325 13.86145 -0.018661 0.006014 0.089919
4.79714 3.76397 11.09213 -0.002799 0.003391 0.011173
6.72047 3.84027 9.74976 -0.047632 -0.016159 -0.142240
4.80034 3.84027 5.64686 0.017558 0.020819 -0.017829
6.11650 3.84758 15.14718 0.012476 0.037175 0.251251
4.82477 9.63717 12.32790 -0.105907 -0.072083 0.065410
6.72047 9.60067 8.39306 0.021992 -0.036874 0.043255
4.80034 9.60067 7.02047 -0.000440 0.018258 0.001631
6.58828 9.63460 13.86577 0.001939 -0.029333 0.060589
4.80139 7.68975 11.03915 -0.014833 0.016083 0.100064
6.72047 7.68054 9.74976 0.425953 0.058275 -0.080026
4.80034 7.68054 5.64686 0.024891 0.014396 0.079712
6.16044 7.69456 15.12559 -0.062302 0.017522 0.232894
4.82410 13.53907 12.47856 -0.145135 0.070054 0.070099
6.72047 13.44094 8.39306 0.140257 0.010227 -0.004784
4.80034 13.44094 7.02047 0.010177 0.007070 0.027719
6.72818 13.39090 13.87713 -0.165708 -0.062915 -0.007087
4.79995 11.61427 11.10055 -0.017678 0.013825 0.005130
6.72047 11.52081 9.74976 0.072712 0.046055 -0.022941
4.80034 11.52081 5.64686 0.005215 -0.017132 -0.044637
6.14980 11.52819 15.20851 0.004209 0.045194 0.262526
8.64970 2.01401 12.46298 -0.027953 0.061034 0.127643
10.56074 1.92013 8.39306 -0.128875 -0.017318 -0.082208
8.64061 1.92013 7.02047 -0.006042 -0.061766 -0.046326
10.48568 1.82309 13.92772 -0.090079 -0.145478 0.127252
8.63822 0.00395 11.18352 0.063277 0.081238 -0.178308
10.56074 0.00000 9.74976 -0.399804 0.046095 0.223871
8.64061 0.00000 5.64686 0.001862 0.005598 0.004458
9.79126 0.12549 15.44207 0.078583 -0.143988 0.041954
8.57402 5.76243 12.56982 0.071462 -0.012869 -0.054862
10.56074 5.76040 8.39306 -0.007559 -0.013858 -0.045355
8.64061 5.76040 7.02047 0.041762 -0.023815 0.022889
10.60121 5.69192 13.78722 0.126489 0.290635 -0.053847
8.64268 3.90779 11.10303 -0.012689 -0.031747 0.046045
10.56074 3.84027 9.74976 -0.207650 -0.020112 -0.197159
8.64061 3.84027 5.64686 -0.031571 0.000327 0.027751
11.50693 3.77102 14.67110 0.115372 -0.140006 -0.063753
8.60231 9.61388 12.60139 0.207788 -0.021791 0.085287
10.56074 9.60067 8.39306 0.094421 -0.146624 -0.076773
8.64061 9.60067 7.02047 0.056644 0.062661 0.068917
10.52508 9.72325 14.11243 -0.088378 -0.251518 -0.001877
8.63889 7.68717 11.19845 0.048572 0.062893 -0.075847
10.56074 7.68054 9.74976 -0.524042 0.041109 0.144607
8.64061 7.68054 5.64686 0.008402 -0.009165 -0.094136
11.36781 7.65703 14.85298 0.116740 0.051925 0.230971
8.68194 13.39549 12.50560 0.094893 -0.047719 0.190815
10.56074 13.44094 8.39306 -0.025232 0.051245 -0.167827
8.64061 13.44094 7.02047 0.025821 0.083271 0.015006
10.48479 13.66869 14.07209 -0.148980 -0.063956 0.245418
8.65134 11.48813 11.14145 0.062402 0.007231 0.078105
10.56074 11.52081 9.74976 -0.942006 0.006843 -0.349920
8.64061 11.52081 5.64686 -0.037797 -0.037531 0.020159
11.03238 11.67727 15.55079 0.482023 -0.017949 -0.508948
12.51025 1.96176 12.63149 -0.185391 -0.581834 -0.071936
14.40101 1.92013 8.39306 0.110438 0.022004 -0.117251
12.48088 1.92013 7.02047 0.025054 -0.000869 0.103240
14.47041 1.90414 13.94077 -0.017924 0.074065 0.009969
12.48467 0.15505 11.04821 -0.059879 -0.144794 -0.040053
14.40101 0.00000 9.74976 0.391488 0.062552 0.209133
12.48088 0.00000 5.64686 -0.007262 0.038942 -0.106243
15.15676 0.07057 15.21642 0.020709 0.033944 0.235854
12.50376 5.51780 12.39024 -0.096873 0.444756 -0.268532
14.40101 5.76040 8.39306 0.011571 0.008592 -0.076179
12.48088 5.76040 7.02047 -0.014919 0.032432 0.031855
14.33967 5.66049 13.83109 -0.134724 -0.087316 -0.022558
12.48577 3.69065 11.03363 0.001537 -0.005654 0.345218
14.40101 3.84027 9.74976 0.219125 -0.066774 -0.261014
12.48088 3.84027 5.64686 -0.014215 0.025900 -0.104134
13.77914 3.80852 15.15408 -0.052112 0.000752 0.249603
12.52911 8.61158 12.93933 -0.064852 0.592541 0.313406
14.40101 9.60067 8.39306 -0.097255 -0.155260 -0.112987
12.48088 9.60067 7.02047 -0.009780 0.075246 0.067889
14.45565 9.73277 14.05497 -0.102805 -0.101046 0.153516
12.48530 7.38355 10.99594 -0.032782 0.133042 -0.161331
14.40101 7.68054 9.74976 0.449887 0.009844 0.052720
12.48088 7.68054 5.64686 0.047710 -0.058169 0.030647
13.74190 7.67642 14.86094 -0.374422 -0.104110 0.273333
12.48671 14.19117 12.91991 -0.102906 0.077255 -0.123284
14.40101 13.44094 8.39306 0.008420 0.100115 -0.218533
12.48088 13.44094 7.02047 0.029344 -0.026198 0.170276
14.43131 13.55406 14.05561 0.176268 -0.070349 0.217671
12.49862 11.57132 10.84792 -0.389369 0.303112 -0.042192
14.40101 11.52081 9.74976 1.231812 -0.028691 -0.560301
12.48088 11.52081 5.64686 0.001501 -0.046693 -0.125809
13.92072 11.63093 15.52865 -0.441842 0.016115 -0.196113
12.46300 11.52722 13.26910 -0.186279 -0.446806 0.430888
-----------------------------------------------------------------------------------
total drift: 0.020726 -0.001267 0.029763
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -639.0837929545 eV
energy without entropy= -639.1010171550 energy(sigma->0) = -639.08953435
d Force = 0.4009655E+00[ 0.267E+00, 0.535E+00] d Energy = 0.4001040E+00 0.862E-03
d Force = 0.2940633E+03[ 0.293E+03, 0.295E+03] d Ewald = 0.2940684E+03-0.506E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2508: real time 0.2507
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.400104 1 .order -0.400965 -0.534582 -0.267349
(g-gl).g = 0.510E+00 g.g = 0.541E+00 gl.gl = 0.972E+00
g(Force) = 0.541E+00 g(Stress)= 0.000E+00 ortho = 0.164E-02
gamma = 0.52441
trial = 0.98683
opt step = 1.97409 (harmonic = 1.97409) maximal distance =0.13852857
next E = -639.218387 (d E = -0.53470)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1960: real time 0.1960
FEWALD: cpu time 0.0139: real time 0.0139
ORTHCH: cpu time 0.4435: real time 0.4492
LOOP+: cpu time 37.5065: real time 37.7759
----------------------------------------- Iteration 18( 1) ---------------------------------------
POTLOK: cpu time 0.2186: real time 0.2185
SETDIJ: cpu time 0.0288: real time 0.0287
EDDAV: cpu time 2.3210: real time 2.3342
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1166: real time 0.1233
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6931: real time 2.7130
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4566216E-01 (-0.2392075E+01)
number of electron 526.0000054 magnetization
augmentation part -22.6294672 magnetization
free energy = -0.639129449177E+03 energy without entropy= -0.639150273060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.6725: real time 2.6866
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1240
MIXING: cpu time 0.0070: real time 0.0070
--------------------------------------------
LOOP: cpu time 3.0430: real time 3.0646
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1012802E+00 (-0.1159915E+00)
number of electron 526.0000056 magnetization
augmentation part -22.6410479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8651
0.8651
free energy = -0.639230729367E+03 energy without entropy= -0.639235488060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
POTLOK: cpu time 0.2186: real time 0.2185
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7824: real time 2.7970
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1232
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.1536: real time 3.1752
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2332315E-02 (-0.1040591E-01)
number of electron 526.0000055 magnetization
augmentation part -22.6412564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6767
0.7462 0.6071
free energy = -0.639233061682E+03 energy without entropy= -0.639275496493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2182
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.7459: real time 2.7596
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1169: real time 0.1245
MIXING: cpu time 0.0077: real time 0.0077
--------------------------------------------
LOOP: cpu time 3.1184: real time 3.1395
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.9165255E-02 (-0.4412962E-02)
number of electron 526.0000056 magnetization
augmentation part -22.6429484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9619
1.2729 1.2729 0.3399
free energy = -0.639223896427E+03 energy without entropy= -0.639238577089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2182
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.6500: real time 2.6655
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1186: real time 0.1258
MIXING: cpu time 0.0081: real time 0.0081
--------------------------------------------
LOOP: cpu time 3.0241: real time 3.0467
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.7924519E-03 (-0.1844022E-02)
number of electron 526.0000056 magnetization
augmentation part -22.6442123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9642
1.4520 1.4520 0.6438 0.3088
free energy = -0.639224688879E+03 energy without entropy= -0.639241274519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
POTLOK: cpu time 0.2189: real time 0.2188
SETDIJ: cpu time 0.0283: real time 0.0283
EDDAV: cpu time 2.7449: real time 2.7591
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1245
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.1180: real time 3.1401
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1026960E-02 (-0.1143050E-02)
number of electron 526.0000056 magnetization
augmentation part -22.6441407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0472
2.1957 1.4116 0.9827 0.3231 0.3231
free energy = -0.639223661919E+03 energy without entropy= -0.639245252612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
POTLOK: cpu time 0.2186: real time 0.2186
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.6764: real time 2.6894
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1241
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 3.0496: real time 3.0704
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.5359788E-04 (-0.2951679E-03)
number of electron 526.0000056 magnetization
augmentation part -22.6443795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0153
2.4686 1.2712 1.1117 0.5949 0.3475 0.2977
free energy = -0.639223608321E+03 energy without entropy= -0.639240978416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6390: real time 2.6530
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1235
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 3.0118: real time 3.0327
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.1430295E-03 (-0.1002997E-03)
number of electron 526.0000056 magnetization
augmentation part -22.6445253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0066
2.5742 1.2429 1.2429 0.9125 0.4373 0.3410 0.2954
free energy = -0.639223465291E+03 energy without entropy= -0.639242508667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 9) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2180
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6040: real time 2.6180
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1231
MIXING: cpu time 0.0098: real time 0.0098
--------------------------------------------
LOOP: cpu time 2.9777: real time 2.9983
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.8379066E-06 (-0.1820336E-04)
number of electron 526.0000056 magnetization
augmentation part -22.6446137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0112
2.5952 1.3953 1.3953 0.9420 0.6900 0.4376 0.2980 0.3360
free energy = -0.639223464454E+03 energy without entropy= -0.639241682834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 10) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2179
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.0963: real time 2.1101
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 2.3437: real time 2.3576
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.7921975E-05 (-0.4304701E-05)
number of electron 526.0000056 magnetization
augmentation part -22.6446137 magnetization
free energy = -0.639223472376E+03 energy without entropy= -0.639241666257E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5450 2 -88.2791 3 -87.9915 4 -88.6158 5 -88.5744
6 -88.2989 7 -88.3577 8 -88.6642 9 -88.7752 10 -88.2888
11 -87.9895 12 -88.7033 13 -88.3897 14 -88.2805 15 -88.3398
16 -88.9028 17 -88.9562 18 -88.3053 19 -88.0171 20 -88.7377
21 -88.6506 22 -88.3272 23 -88.3206 24 -89.0831 25 -88.6802
26 -88.2895 27 -88.0200 28 -88.7218 29 -88.5436 30 -88.3633
31 -88.3305 32 -89.0205 33 -88.4513 34 -88.2662 35 -88.0063
36 -88.4970 37 -88.1404 38 -88.3104 39 -88.3168 40 -88.8842
41 -88.4413 42 -88.2825 43 -88.0168 44 -88.4838 45 -88.3129
46 -88.2793 47 -88.3001 48 -88.2113 49 -88.4457 50 -88.2896
51 -88.0210 52 -88.4949 53 -88.1988 54 -88.2967 55 -88.3914
56 -88.1060 57 -88.5508 58 -88.2767 59 -88.0130 60 -88.5674
61 -88.3642 62 -88.3588 63 -88.3301 64 -88.1956 65 -88.5398
66 -88.3104 67 -87.9687 68 -88.6589 69 -88.5732 70 -88.4037
71 -88.3187 72 -88.2118 73 -88.6923 74 -88.3168 75 -87.9819
76 -88.7655 77 -88.3913 78 -88.3615 79 -88.3205 80 -88.9309
81 -88.8294 82 -88.4069 83 -88.0171 84 -89.3825 85 -88.5897
86 -88.4119 87 -88.3212 88 -89.0763 89 -88.6334 90 -88.4100
91 -88.0079 92 -88.8287 93 -88.5494 94 -88.5136 95 -88.3535
96 -89.1598 97 -88.7601 98 -88.3015 99 -88.0085 100 -88.5983
101 -88.5337 102 -88.3910 103 -88.3300 104 -88.3099 105 -88.4626
106 -88.3308 107 -88.0071 108 -88.7048 109 -88.3800 110 -88.3415
111 -88.3116 112 -88.3247 113 -89.1199 114 -88.4181 115 -88.0436
116 -89.3403 117 -88.4270 118 -88.4182 119 -88.3806 120 -89.0173
121 -88.8186 122 -88.4078 123 -88.0527 124 -88.8072 125 -89.0486
126 -88.5268 127 -88.3212 128 -89.0861 129-106.7797
E-fermi : 0.6544 XC(G=0): -5.7797 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.2560 2.00000
2 -21.2487 2.00000
3 -21.2308 2.00000
4 -21.2144 2.00000
5 -21.1657 2.00000
6 -11.5922 2.00000
7 -11.0088 2.00000
8 -10.8532 2.00000
9 -10.7401 2.00000
10 -10.5092 2.00000
11 -10.4918 2.00000
12 -10.3833 2.00000
13 -10.2985 2.00000
14 -10.0794 2.00000
15 -10.0304 2.00000
16 -9.9824 2.00000
17 -9.9552 2.00000
18 -9.9246 2.00000
19 -9.7758 2.00000
20 -9.5828 2.00000
21 -9.5747 2.00000
22 -9.3971 2.00000
23 -9.3565 2.00000
24 -9.3138 2.00000
25 -9.2772 2.00000
26 -9.2269 2.00000
27 -9.1875 2.00000
28 -9.0355 2.00000
29 -9.0017 2.00000
30 -8.9477 2.00000
31 -8.9349 2.00000
32 -8.9091 2.00000
33 -8.8195 2.00000
34 -8.7875 2.00000
35 -8.7572 2.00000
36 -8.7355 2.00000
37 -8.6918 2.00000
38 -8.6644 2.00000
39 -8.6154 2.00000
40 -8.5118 2.00000
41 -8.4954 2.00000
42 -8.4500 2.00000
43 -8.4463 2.00000
44 -8.4392 2.00000
45 -8.3713 2.00000
46 -8.3533 2.00000
47 -8.3087 2.00000
48 -8.3018 2.00000
49 -8.2309 2.00000
50 -8.2150 2.00000
51 -8.1831 2.00000
52 -8.1484 2.00000
53 -7.9299 2.00000
54 -7.8315 2.00000
55 -7.8040 2.00000
56 -7.7919 2.00000
57 -7.7529 2.00000
58 -7.6961 2.00000
59 -7.5854 2.00000
60 -7.4388 2.00000
61 -7.3298 2.00000
62 -7.2931 2.00000
63 -7.2373 2.00000
64 -7.1713 2.00000
65 -7.1614 2.00000
66 -7.1339 2.00000
67 -7.0653 2.00000
68 -7.0020 2.00000
69 -6.8541 2.00000
70 -6.8386 2.00000
71 -6.6366 2.00000
72 -6.6017 2.00000
73 -6.5851 2.00000
74 -6.4751 2.00000
75 -6.4203 2.00000
76 -6.2674 2.00000
77 -6.2211 2.00000
78 -6.2186 2.00000
79 -6.1714 2.00000
80 -6.1668 2.00000
81 -6.1621 2.00000
82 -6.0357 2.00000
83 -5.9346 2.00000
84 -5.9037 2.00000
85 -5.8809 2.00000
86 -5.7877 2.00000
87 -5.7736 2.00000
88 -5.7520 2.00000
89 -5.7115 2.00000
90 -5.7009 2.00000
91 -5.6971 2.00000
92 -5.6690 2.00000
93 -5.6517 2.00000
94 -5.5764 2.00000
95 -5.5691 2.00000
96 -5.5519 2.00000
97 -5.5052 2.00000
98 -5.4748 2.00000
99 -5.3721 2.00000
100 -5.2951 2.00000
101 -5.2651 2.00000
102 -5.2605 2.00000
103 -5.2003 2.00000
104 -5.1092 2.00000
105 -4.9808 2.00000
106 -4.9634 2.00000
107 -4.7802 2.00000
108 -4.6640 2.00000
109 -4.5268 2.00000
110 -4.4869 2.00000
111 -4.4235 2.00000
112 -4.4014 2.00000
113 -4.3807 2.00000
114 -4.3420 2.00000
115 -4.3000 2.00000
116 -4.2433 2.00000
117 -4.2197 2.00000
118 -4.1458 2.00000
119 -4.0624 2.00000
120 -4.0279 2.00000
121 -3.9340 2.00000
122 -3.8708 2.00000
123 -3.8362 2.00000
124 -3.6435 2.00000
125 -3.5413 2.00000
126 -3.5265 2.00000
127 -3.4381 2.00000
128 -3.3725 2.00000
129 -3.3585 2.00000
130 -3.2753 2.00000
131 -3.2308 2.00000
132 -3.1920 2.00000
133 -3.1874 2.00000
134 -3.1451 2.00000
135 -3.1207 2.00000
136 -3.1078 2.00000
137 -3.0859 2.00000
138 -3.0697 2.00000
139 -3.0209 2.00000
140 -3.0109 2.00000
141 -3.0002 2.00000
142 -2.9662 2.00000
143 -2.9514 2.00000
144 -2.9031 2.00000
145 -2.8674 2.00000
146 -2.8357 2.00000
147 -2.8110 2.00000
148 -2.7904 2.00000
149 -2.7357 2.00000
150 -2.6976 2.00000
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153 -2.6241 2.00000
154 -2.6140 2.00000
155 -2.5895 2.00000
156 -2.5678 2.00000
157 -2.5502 2.00000
158 -2.4906 2.00000
159 -2.4871 2.00000
160 -2.4645 2.00000
161 -2.4390 2.00000
162 -2.3997 2.00000
163 -2.3915 2.00000
164 -2.3690 2.00000
165 -2.3583 2.00000
166 -2.2674 2.00000
167 -2.2464 2.00000
168 -2.2311 2.00000
169 -2.2064 2.00000
170 -2.1700 2.00000
171 -2.1524 2.00000
172 -2.1503 2.00000
173 -2.1238 2.00000
174 -2.0831 2.00000
175 -2.0560 2.00000
176 -2.0439 2.00000
177 -2.0069 2.00000
178 -1.9723 2.00000
179 -1.9619 2.00000
180 -1.9543 2.00000
181 -1.9107 2.00000
182 -1.8514 2.00000
183 -1.8217 2.00000
184 -1.7626 2.00000
185 -1.7595 2.00000
186 -1.6903 2.00000
187 -1.6739 2.00000
188 -1.6608 2.00000
189 -1.6353 2.00000
190 -1.5921 2.00000
191 -1.5861 2.00000
192 -1.5505 2.00000
193 -1.5441 2.00000
194 -1.4920 2.00000
195 -1.4685 2.00000
196 -1.4569 2.00000
197 -1.4234 2.00000
198 -1.4178 2.00000
199 -1.4104 2.00000
200 -1.3837 2.00000
201 -1.3594 2.00000
202 -1.3182 2.00000
203 -1.2930 2.00000
204 -1.2862 2.00000
205 -1.2492 2.00000
206 -1.1980 2.00000
207 -1.1481 2.00000
208 -1.1404 2.00000
209 -1.0917 2.00000
210 -1.0774 2.00000
211 -1.0435 2.00000
212 -1.0087 2.00000
213 -0.9550 2.00000
214 -0.9321 2.00000
215 -0.8992 2.00000
216 -0.8695 2.00000
217 -0.8517 2.00000
218 -0.8266 2.00000
219 -0.8006 2.00000
220 -0.7881 2.00000
221 -0.7608 2.00000
222 -0.6741 2.00000
223 -0.6327 2.00000
224 -0.5802 2.00000
225 -0.5593 2.00000
226 -0.5367 2.00000
227 -0.5210 2.00000
228 -0.4571 2.00000
229 -0.3681 2.00000
230 -0.2919 2.00000
231 -0.2421 2.00000
232 -0.2229 2.00000
233 -0.1940 2.00000
234 -0.1311 2.00000
235 -0.1028 2.00000
236 -0.0344 2.00001
237 -0.0258 2.00002
238 0.0184 2.00007
239 0.0354 2.00011
240 0.0515 2.00017
241 0.0668 2.00026
242 0.0732 2.00031
243 0.1030 2.00068
244 0.1562 2.00241
245 0.1612 2.00269
246 0.2028 2.00637
247 0.2605 2.01761
248 0.2979 2.03023
249 0.3355 2.04666
250 0.3684 2.06126
251 0.3753 2.06389
252 0.4065 2.07085
253 0.4293 2.06746
254 0.4626 2.04067
255 0.4973 1.97241
256 0.5030 1.95645
257 0.5084 1.93992
258 0.5279 1.86817
259 0.5342 1.84067
260 0.5446 1.79157
261 0.5564 1.72911
262 0.5753 1.61459
263 0.6013 1.43215
264 0.6228 1.26386
265 0.7671 0.19424
266 0.7967 0.07229
267 0.8166 0.01443
268 0.9155 -0.06911
269 1.0106 -0.03034
270 1.1664 -0.00176
271 1.2513 -0.00020
272 1.2627 -0.00015
273 1.3205 -0.00003
274 1.3514 -0.00001
275 1.3923 -0.00000
276 1.4192 -0.00000
277 1.4346 -0.00000
278 1.4661 -0.00000
279 1.4866 -0.00000
280 1.4926 -0.00000
281 1.5421 -0.00000
282 1.5965 -0.00000
283 1.6321 -0.00000
284 1.7564 -0.00000
285 1.7852 -0.00000
286 1.9753 -0.00000
287 1.9822 -0.00000
288 2.0608 -0.00000
289 2.1498 -0.00000
290 2.1604 -0.00000
291 2.1994 -0.00000
292 2.2357 -0.00000
293 2.2513 -0.00000
294 2.2802 -0.00000
295 2.3070 -0.00000
296 2.3667 -0.00000
297 2.4047 -0.00000
298 2.4310 -0.00000
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301 2.5594 -0.00000
302 2.6428 -0.00000
303 2.6620 -0.00000
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305 2.7243 -0.00000
306 2.7528 -0.00000
307 2.7753 -0.00000
308 2.8119 -0.00000
309 2.8251 -0.00000
310 2.8598 -0.00000
311 2.8837 -0.00000
312 2.8885 -0.00000
313 2.9564 -0.00000
314 2.9902 -0.00000
315 3.0182 -0.00000
316 3.0627 -0.00000
317 3.0682 -0.00000
318 3.0773 -0.00000
319 3.0911 -0.00000
320 3.1015 -0.00000
321 3.1175 -0.00000
322 3.1549 -0.00000
323 3.1660 -0.00000
324 3.2039 -0.00000
325 3.2285 -0.00000
326 3.2638 -0.00000
327 3.2762 -0.00000
328 3.3123 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.036 26.562 -0.002 -0.000 0.001 -0.003 -0.001 0.001
26.562 37.068 -0.002 -0.001 0.001 -0.004 -0.001 0.002
-0.002 -0.002 4.270 -0.000 -0.000 7.962 -0.001 -0.000
-0.000 -0.001 -0.000 4.271 0.000 -0.001 7.963 0.000
0.001 0.001 -0.000 0.000 4.271 -0.000 0.000 7.963
-0.003 -0.004 7.962 -0.001 -0.000 14.855 -0.001 -0.000
-0.001 -0.001 -0.001 7.963 0.000 -0.001 14.858 0.000
0.001 0.002 -0.000 0.000 7.963 -0.000 0.000 14.857
total augmentation occupancy for first ion, spin component: 1
5.886 -2.269 0.037 0.034 -0.005 -0.010 -0.019 0.003
-2.269 1.007 0.002 -0.028 -0.012 -0.004 0.015 0.002
0.037 0.002 3.321 -0.128 0.011 -0.801 0.039 -0.002
0.034 -0.028 -0.128 3.200 -0.048 0.038 -0.785 0.013
-0.005 -0.012 0.011 -0.048 3.148 -0.002 0.014 -0.762
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-0.019 0.015 0.039 -0.785 0.014 -0.013 0.200 -0.004
0.003 0.002 -0.002 0.013 -0.762 0.000 -0.004 0.192
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1165: real time 0.1238
FORLOC: cpu time 0.2401: real time 0.2401
FORNL : cpu time 0.4189: real time 0.4221
STRESS: cpu time 1.2805: real time 1.2849
FORCOR: cpu time 0.4597: real time 0.4596
FORHAR: cpu time 0.2791: real time 0.2791
MIXING: cpu time 0.0107: real time 0.0107
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37162.99253 38321.49147-47575.60839 2.15662 -17.11990 58.23246
Hartree 40717.71916 41262.30574-39460.25960 1.34901 -4.07248 11.86607
E(xc) -1670.13326 -1670.98449 -1670.09562 0.02228 0.15684 -0.36089
Local -84431.56733-86221.15510 80482.52741 -3.47347 24.54681 -76.82333
n-local 5055.33212 5141.81317 5020.77507 -0.15729 -3.20152 11.91343
augment -575.89567 -591.52090 -578.45053 -0.04147 0.59385 -1.21603
Kinetic 3594.43582 3675.11990 3654.34140 -0.06946 -1.73379 -1.98424
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.4648704 40.7215703 -3.1184785 -0.2137786 -0.8301857 1.6274606
in kB -7.6371438 13.2537057 -1.0149755 -0.0695788 -0.2702017 0.5296918
external PRESSURE = 1.5338621 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.647E+00 -.123E+02 -.172E+02 -.567E+00 0.130E+02 0.168E+02 -.930E-01 -.108E+01 0.880E+00 0.324E-02 0.251E-03 -.161E-02
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0.127E+01 -.180E+02 -.331E+03 -.119E+01 0.174E+02 0.330E+03 -.160E+00 0.487E+00 0.141E+01 0.276E-02 0.569E-03 0.267E-02
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0.576E+00 0.815E+01 -.232E+02 -.450E+00 -.637E+01 0.236E+02 -.157E+00 -.163E+01 -.123E+00 0.324E-02 0.231E-02 -.163E-02
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0.238E+00 -.402E+01 0.607E+02 -.143E+00 0.254E+01 -.634E+02 -.439E+00 0.178E+01 0.331E+01 0.296E-02 -.864E-03 -.802E-03
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0.653E+01 0.637E+01 -.571E+03 -.716E+01 -.414E+01 0.569E+03 0.600E+00 -.249E+01 0.164E+01 0.138E-02 0.286E-03 0.862E-02
-----------------------------------------------------------------------------------------------
0.132E+02 -.254E+01 -.777E+02 -.483E-12 0.160E-12 0.341E-12 -.132E+02 0.255E+01 0.778E+02 0.107E-02 0.541E-02 -.763E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.94878 2.01893 12.49833 0.090755 -0.050131 0.041731
2.88020 1.92013 8.39306 -0.140509 0.019468 0.011487
0.96007 1.92013 7.02047 -0.032128 -0.050691 -0.066288
2.88806 1.90635 13.86573 -0.081350 -0.030385 -0.091393
0.94638 0.00594 11.19276 0.034746 0.110233 -0.103629
2.88020 0.00000 9.74976 -0.447021 -0.025957 0.069945
0.96007 0.00000 5.64686 0.011003 0.004707 0.064358
2.06658 0.02856 14.95589 0.127239 -0.020856 -0.063529
0.95366 5.75869 12.57339 0.056231 0.049819 -0.033834
2.88020 5.76040 8.39306 -0.048307 -0.000570 0.026734
0.96007 5.76040 7.02047 -0.046586 -0.039394 0.008741
2.94390 5.73364 13.85179 -0.061832 0.037642 0.005775
0.95667 3.90151 11.12132 0.043303 -0.047520 -0.121896
2.88020 3.84027 9.74976 -0.090663 -0.022455 -0.113006
0.96007 3.84027 5.64686 0.074740 0.013984 0.037906
3.84547 3.80975 14.76024 0.264201 0.032230 -0.123295
0.94393 9.61855 12.56483 -0.013891 0.050662 0.090256
2.88020 9.60067 8.39306 -0.032904 -0.008986 0.073703
0.96007 9.60067 7.02047 -0.104755 0.088534 0.060207
2.93887 9.65508 13.84283 0.096405 -0.052688 0.018076
0.94563 7.68537 11.20661 0.060924 -0.067456 -0.255404
2.88020 7.68054 9.74976 -0.483099 0.044948 0.026842
0.96007 7.68054 5.64686 -0.008456 -0.004649 -0.070895
3.92497 7.69008 14.59735 0.261112 0.059029 -0.032044
0.87511 13.39194 12.52877 -0.019610 0.044561 0.084779
2.88020 13.44094 8.39306 -0.121781 -0.007827 0.040192
0.96007 13.44094 7.02047 -0.097723 0.011725 -0.000622
2.82908 13.47556 13.86718 0.171322 0.010862 0.064644
0.93636 11.50896 11.15109 0.098116 -0.062208 -0.121996
2.88020 11.52081 9.74976 -0.205692 0.084986 0.002980
0.96007 11.52081 5.64686 0.105071 -0.027724 -0.010626
3.88976 11.58415 14.71821 0.155168 -0.018832 -0.126891
4.82523 1.83684 12.49159 -0.143954 0.114841 -0.210143
6.72047 1.92013 8.39306 0.143012 0.023482 -0.012151
4.80034 1.92013 7.02047 0.000867 -0.011068 0.023391
6.70157 1.99486 13.87347 0.063000 -0.041424 -0.047174
4.79699 0.01152 11.05759 -0.027280 -0.054801 -0.002314
6.72047 0.00000 9.74976 0.282694 -0.040767 0.026409
4.80034 0.00000 5.64686 0.029673 -0.009467 -0.032098
7.57900 0.01610 14.73876 0.266037 0.145666 -0.064798
4.81621 5.74217 12.34567 -0.058059 0.020452 -0.036311
6.72047 5.76040 8.39306 0.059511 0.025200 0.012630
4.80034 5.76040 7.02047 -0.011347 -0.022903 -0.024789
6.58185 5.76900 13.87874 -0.012011 -0.074508 0.148298
4.79754 3.76823 11.08773 -0.012335 -0.086309 0.188925
6.72047 3.84027 9.74976 0.037881 -0.016480 -0.066043
4.80034 3.84027 5.64686 0.015694 0.017615 -0.014355
6.12399 3.85080 15.19259 0.022269 0.083364 0.197687
4.82638 9.63907 12.34410 -0.147921 -0.085827 -0.142359
6.72047 9.60067 8.39306 0.024922 -0.039467 0.050161
4.80034 9.60067 7.02047 0.002207 0.015846 0.000272
6.57815 9.63090 13.87517 0.076399 -0.081934 0.271258
4.80172 7.69010 11.04287 -0.021423 0.037073 0.150292
6.72047 7.68054 9.74976 0.443411 0.069200 -0.011233
4.80034 7.68054 5.64686 0.024486 0.015945 0.070594
6.17100 7.68560 15.17651 -0.100616 0.160899 0.112835
4.81806 13.54699 12.50177 -0.101592 -0.079148 -0.107393
6.72047 13.44094 8.39306 0.146176 0.012937 0.004797
4.80034 13.44094 7.02047 0.010316 0.007494 0.022715
6.72226 13.38389 13.89697 -0.227971 -0.186249 0.036871
4.80087 11.61189 11.09657 -0.033778 0.090376 0.188310
6.72047 11.52081 9.74976 0.136015 0.042595 0.026686
4.80034 11.52081 5.64686 0.003848 -0.015542 -0.044086
6.15831 11.51493 15.26074 -0.002271 0.100424 0.143524
8.65088 2.01608 12.48349 -0.084301 -0.022957 0.097180
10.56074 1.92013 8.39306 -0.130477 -0.004743 -0.081339
8.64061 1.92013 7.02047 -0.002469 -0.062016 -0.043646
10.47417 1.82144 13.96043 -0.044320 -0.224921 0.126277
8.63707 0.00855 11.18145 0.081286 0.024148 -0.009255
10.56074 0.00000 9.74976 -0.439762 0.030097 0.224008
8.64061 0.00000 5.64686 0.002776 0.007369 0.009139
9.78808 0.12222 15.50284 -0.034239 -0.011560 -0.012556
8.56455 5.76296 12.58469 0.156542 0.006452 -0.041568
10.56074 5.76040 8.39306 0.010726 -0.012189 -0.021548
8.64061 5.76040 7.02047 0.046455 -0.022869 0.032393
10.60774 5.68855 13.79387 -0.007352 0.468487 -0.012202
8.64174 3.90389 11.12642 -0.003678 0.023822 -0.138170
10.56074 3.84027 9.74976 -0.217039 -0.043544 -0.043270
8.64061 3.84027 5.64686 -0.036915 -0.000939 0.014468
11.51495 3.76965 14.66722 0.116500 -0.171835 -0.025499
8.60554 9.61758 12.62966 0.128519 -0.041193 -0.051227
10.56074 9.60067 8.39306 0.081891 -0.158640 -0.087981
8.64061 9.60067 7.02047 0.058464 0.070723 0.066527
10.52239 9.71148 14.13774 -0.181258 -0.119496 0.042614
8.63663 7.69224 11.21375 0.066410 0.053469 -0.123199
10.56074 7.68054 9.74976 -0.527154 0.065056 0.268688
8.64061 7.68054 5.64686 0.014481 -0.006641 -0.091222
11.34168 7.65913 14.92226 0.313263 -0.121749 0.012833
8.68225 13.39697 12.53593 0.073150 0.020736 0.014785
10.56074 13.44094 8.39306 -0.038895 0.057776 -0.188756
8.64061 13.44094 7.02047 0.027447 0.076201 0.010585
10.46307 13.67933 14.12260 0.027828 -0.081168 0.072955
8.65159 11.49206 11.15843 0.089808 0.000415 0.070089
10.56074 11.52081 9.74976 -1.177290 0.004772 -0.375879
8.64061 11.52081 5.64686 -0.041222 -0.037479 0.012706
11.04358 11.68983 15.53666 0.378165 -0.131711 -0.253487
12.50785 1.93400 12.65870 -0.216144 -0.551075 -0.115942
14.40101 1.92013 8.39306 0.112842 0.031299 -0.117643
12.48088 1.92013 7.02047 0.025554 -0.010101 0.117445
14.47095 1.91516 13.96605 -0.012684 -0.010903 0.057294
12.48236 0.13600 11.04047 -0.010319 -0.412783 0.519899
14.40101 0.00000 9.74976 0.405607 0.044238 0.229014
12.48088 0.00000 5.64686 -0.006453 0.040276 -0.120427
15.16736 0.08673 15.26661 -0.071170 -0.085412 0.101519
12.49647 5.52855 12.39256 0.031004 0.393925 -0.379545
14.40101 5.76040 8.39306 -0.008623 0.007516 -0.050137
12.48088 5.76040 7.02047 -0.014467 0.033810 0.040198
14.33587 5.64977 13.84797 -0.183474 -0.141297 -0.079356
12.48722 3.66826 11.04767 -0.027695 0.151968 0.350723
14.40101 3.84027 9.74976 0.234720 -0.089002 -0.122113
12.48088 3.84027 5.64686 -0.017766 0.026799 -0.110443
13.77766 3.80712 15.20153 -0.022055 0.057027 0.196212
12.52873 8.64191 12.97690 -0.138294 0.286790 0.465077
14.40101 9.60067 8.39306 -0.082591 -0.162342 -0.124717
12.48088 9.60067 7.02047 -0.010870 0.076147 0.079655
14.45890 9.73305 14.09842 0.037429 -0.185615 0.104834
12.48220 7.43228 11.02563 -0.001866 -0.054368 -0.280315
14.40101 7.68054 9.74976 0.402978 0.036979 0.204025
12.48088 7.68054 5.64686 0.050601 -0.060869 0.019113
13.73162 7.65608 14.89188 -0.426508 0.114071 0.185294
12.49920 14.15630 12.98551 -0.404806 0.524263 -0.749235
14.40101 13.44094 8.39306 0.019766 0.110823 -0.233979
12.48088 13.44094 7.02047 0.030037 -0.026880 0.185895
14.42962 13.55242 14.09279 0.521045 -0.005984 0.303669
12.49530 11.59774 10.81621 -0.342033 0.299571 0.612729
14.40101 11.52081 9.74976 1.404129 -0.036290 -0.560419
12.48088 11.52081 5.64686 -0.001129 -0.046966 -0.133067
13.91655 11.63551 15.55098 -0.454316 0.003343 -0.115451
12.45130 11.48422 13.28840 -0.031683 -0.255406 -0.207667
-----------------------------------------------------------------------------------
total drift: 0.022598 0.014865 0.016641
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -639.2234723756 eV
energy without entropy= -639.2416662572 energy(sigma->0) = -639.22953700
d Force = 0.1404123E+00[ 0.134E-01, 0.267E+00] d Energy = 0.1396794E+00 0.733E-03
d Force = 0.2928414E+03[ 0.292E+03, 0.294E+03] d Ewald = 0.2928466E+03-0.518E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2507: real time 0.2506
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1954: real time 0.1953
FEWALD: cpu time 0.0140: real time 0.0140
ORTHCH: cpu time 0.4468: real time 0.4524
LOOP+: cpu time 33.2897: real time 33.5152
----------------------------------------- Iteration 19( 1) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2183
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3456: real time 2.3592
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1238
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7171: real time 2.7379
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1797254E+00 (-0.1803273E+01)
number of electron 526.0000006 magnetization
augmentation part -22.6346934 magnetization
free energy = -0.639403189895E+03 energy without entropy= -0.639429866914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2178
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7036: real time 2.7180
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1238
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0744: real time 3.0959
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.8227640E-01 (-0.9230686E-01)
number of electron 526.0000008 magnetization
augmentation part -22.6420731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8944
0.8944
free energy = -0.639485466300E+03 energy without entropy= -0.639487437190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2175
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.8042: real time 2.8184
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1231
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.1747: real time 3.1958
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.5713479E-03 (-0.9972997E-02)
number of electron 526.0000005 magnetization
augmentation part -22.6408393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6941
0.8862 0.5019
free energy = -0.639486037647E+03 energy without entropy= -0.639529889638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2179
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7278: real time 2.7420
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1232
MIXING: cpu time 0.0077: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0993: real time 3.1203
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.9710166E-02 (-0.3110839E-02)
number of electron 526.0000007 magnetization
augmentation part -22.6433304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0039
1.3281 1.3281 0.3554
free energy = -0.639476327482E+03 energy without entropy= -0.639492832638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
POTLOK: cpu time 0.2190: real time 0.2189
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6024: real time 2.6162
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1235
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 2.9750: real time 2.9960
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1337071E-02 (-0.1802491E-02)
number of electron 526.0000006 magnetization
augmentation part -22.6445851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9179
1.4569 1.3952 0.5065 0.3132
free energy = -0.639477664553E+03 energy without entropy= -0.639496104640E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2182
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6367: real time 2.6510
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1158: real time 0.1240
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0085: real time 3.0310
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.1207597E-02 (-0.8002185E-03)
number of electron 526.0000006 magnetization
augmentation part -22.6444322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0162
1.9461 1.5012 0.9882 0.3228 0.3228
free energy = -0.639476456956E+03 energy without entropy= -0.639497008855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2179
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6186: real time 2.6342
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1164: real time 0.1237
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 2.9914: real time 3.0141
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.3719606E-04 (-0.1593056E-03)
number of electron 526.0000006 magnetization
augmentation part -22.6444298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0475
2.5257 1.2337 1.2337 0.6401 0.3557 0.2961
free energy = -0.639476494152E+03 energy without entropy= -0.639496374049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
POTLOK: cpu time 0.2185: real time 0.2184
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6564: real time 2.6701
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1237
MIXING: cpu time 0.0092: real time 0.0092
--------------------------------------------
LOOP: cpu time 3.0301: real time 3.0509
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.4762563E-04 (-0.7586774E-04)
number of electron 526.0000006 magnetization
augmentation part -22.6446318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0394
2.6802 1.2878 1.2878 0.9057 0.4658 0.3524 0.2961
free energy = -0.639476446526E+03 energy without entropy= -0.639496617460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 9) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2179
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6206: real time 2.6344
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1163: real time 0.1233
MIXING: cpu time 0.0097: real time 0.0097
--------------------------------------------
LOOP: cpu time 2.9940: real time 3.0148
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1361269E-04 (-0.1741805E-04)
number of electron 526.0000006 magnetization
augmentation part -22.6447271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0180
2.6499 1.3764 1.3764 0.9449 0.7007 0.2968 0.3476 0.4510
free energy = -0.639476432914E+03 energy without entropy= -0.639495732520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 10) ---------------------------------------
POTLOK: cpu time 0.2185: real time 0.2185
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.0882: real time 2.1026
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.3361: real time 2.3503
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.3521614E-05 (-0.4845522E-05)
number of electron 526.0000006 magnetization
augmentation part -22.6447271 magnetization
free energy = -0.639476436435E+03 energy without entropy= -0.639495613492E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5401 2 -88.2764 3 -87.9896 4 -88.6200 5 -88.5743
6 -88.2959 7 -88.3562 8 -88.7053 9 -88.7731 10 -88.2889
11 -87.9872 12 -88.6980 13 -88.3789 14 -88.2721 15 -88.3326
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26 -88.2878 27 -88.0166 28 -88.7132 29 -88.5475 30 -88.3625
31 -88.3263 32 -89.0404 33 -88.4527 34 -88.2638 35 -88.0026
36 -88.4962 37 -88.1517 38 -88.3125 39 -88.3138 40 -88.9187
41 -88.4414 42 -88.2818 43 -88.0153 44 -88.4844 45 -88.3177
46 -88.2764 47 -88.3001 48 -88.1991 49 -88.4520 50 -88.2886
51 -88.0189 52 -88.5071 53 -88.2111 54 -88.3029 55 -88.3865
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101 -88.5336 102 -88.4005 103 -88.3282 104 -88.3185 105 -88.4269
106 -88.3290 107 -88.0028 108 -88.7009 109 -88.3899 110 -88.3372
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116 -89.3809 117 -88.4571 118 -88.4174 119 -88.3765 120 -89.0286
121 -88.8766 122 -88.3990 123 -88.0509 124 -88.8243 125 -89.0521
126 -88.5336 127 -88.3162 128 -89.0887 129-106.8039
E-fermi : 0.6563 XC(G=0): -5.7819 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
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235 -0.1073 2.00000
236 -0.0464 2.00001
237 -0.0150 2.00002
238 0.0113 2.00005
239 0.0283 2.00008
240 0.0548 2.00018
241 0.0734 2.00030
242 0.0869 2.00043
243 0.1026 2.00064
244 0.1456 2.00182
245 0.1558 2.00229
246 0.2006 2.00588
247 0.2465 2.01360
248 0.2720 2.02043
249 0.3477 2.05140
250 0.3734 2.06247
251 0.3797 2.06475
252 0.4049 2.07061
253 0.4273 2.06874
254 0.4637 2.04167
255 0.5012 1.96712
256 0.5067 1.95099
257 0.5125 1.93277
258 0.5318 1.85974
259 0.5343 1.84904
260 0.5446 1.80084
261 0.5546 1.74919
262 0.5777 1.61175
263 0.5997 1.45851
264 0.6255 1.25761
265 0.7692 0.19330
266 0.8103 0.03601
267 0.8130 0.02859
268 0.9242 -0.06747
269 1.0098 -0.03141
270 1.1729 -0.00159
271 1.2531 -0.00020
272 1.2648 -0.00015
273 1.3287 -0.00002
274 1.3527 -0.00001
275 1.3954 -0.00000
276 1.4169 -0.00000
277 1.4372 -0.00000
278 1.4764 -0.00000
279 1.4901 -0.00000
280 1.4934 -0.00000
281 1.5442 -0.00000
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283 1.6394 -0.00000
284 1.7571 -0.00000
285 1.7743 -0.00000
286 1.9886 -0.00000
287 1.9947 -0.00000
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289 2.1386 -0.00000
290 2.1781 -0.00000
291 2.2061 -0.00000
292 2.2362 -0.00000
293 2.2509 -0.00000
294 2.2753 -0.00000
295 2.3166 -0.00000
296 2.3731 -0.00000
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298 2.4385 -0.00000
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310 2.8594 -0.00000
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312 2.8889 -0.00000
313 2.9592 -0.00000
314 2.9852 -0.00000
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320 3.1050 -0.00000
321 3.1168 -0.00000
322 3.1540 -0.00000
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324 3.1977 -0.00000
325 3.2256 -0.00000
326 3.2657 -0.00000
327 3.2754 -0.00000
328 3.3168 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 -0.000 0.001 -0.003 -0.000 0.001
26.561 37.067 -0.002 -0.000 0.001 -0.005 -0.000 0.002
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0.001 0.002 -0.000 0.000 7.963 -0.000 0.000 14.857
total augmentation occupancy for first ion, spin component: 1
5.881 -2.266 0.040 0.048 0.024 -0.011 -0.024 -0.007
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0.048 -0.034 -0.123 3.206 -0.031 0.037 -0.787 0.008
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1160: real time 0.1227
FORLOC: cpu time 0.2397: real time 0.2397
FORNL : cpu time 0.4150: real time 0.4174
STRESS: cpu time 1.2813: real time 1.2861
FORCOR: cpu time 0.4586: real time 0.4585
FORHAR: cpu time 0.2793: real time 0.2792
MIXING: cpu time 0.0106: real time 0.0105
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 36957.49381 38130.06464-47357.40217 2.14270 -25.45891 65.84763
Hartree 40527.74531 41080.12794-39265.04185 0.60560 -6.92706 16.58474
E(xc) -1669.51005 -1670.40875 -1669.52123 0.00711 0.18586 -0.38105
Local -84034.90913-85846.23881 80070.15518 -2.49106 35.45041 -89.29302
n-local 5051.95895 5139.29807 5020.52361 0.11709 -3.94887 12.36956
augment -575.80696 -591.45686 -578.61648 -0.02490 0.62759 -1.20341
Kinetic 3593.93241 3673.19900 3649.71404 -0.30592 -1.52027 -2.33425
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.4438954 38.2370165 -6.5371304 0.0506278 -1.5912520 1.5902051
in kB -8.2812597 12.4450545 -2.1276488 0.0164779 -0.5179070 0.5175662
external PRESSURE = 0.6787153 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.717E+01 -.119E+02 -.132E+03 0.690E+01 0.126E+02 0.132E+03 0.262E+00 -.761E+00 -.185E+00 -.112E-02 -.215E-03 0.537E-04
-.501E+00 -.836E+00 0.148E+03 0.413E+00 0.958E+00 -.148E+03 -.557E-01 -.984E-01 -.328E+00 0.866E-02 -.269E-02 0.106E-02
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-.314E+01 -.402E+01 -.241E+03 0.297E+01 0.384E+01 0.240E+03 0.185E+00 0.210E+00 0.768E+00 0.110E-02 -.578E-03 -.292E-03
-.102E+02 -.652E+01 -.376E+02 0.101E+02 0.661E+01 0.370E+02 0.103E+00 -.393E-01 0.659E+00 -.107E-02 -.179E-02 -.105E-02
0.230E+01 -.193E+01 0.548E+02 -.144E+01 0.196E+01 -.555E+02 -.129E+01 -.538E-01 0.778E+00 0.496E-02 -.329E-02 -.769E-03
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-.366E+02 -.547E+01 -.313E+03 0.339E+02 0.567E+01 0.311E+03 0.269E+01 -.244E+00 0.244E+01 0.115E-02 -.968E-03 0.239E-02
-.866E+01 0.117E+01 -.156E+03 0.832E+01 -.123E+01 0.155E+03 0.284E+00 0.735E-01 0.144E+01 -.121E-02 0.179E-02 0.751E-03
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0.626E+00 -.279E+01 -.563E+03 -.127E+01 0.547E+01 0.561E+03 0.772E+00 -.264E+01 0.166E+01 -.116E-01 -.592E-03 -.474E-02
-----------------------------------------------------------------------------------------------
0.134E+02 -.240E+01 -.768E+02 -.320E-12 -.240E-13 0.125E-11 -.134E+02 0.240E+01 0.771E+02 -.710E-02 0.142E-02 -.273E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.95187 2.01611 12.51547 -0.008413 -0.025709 -0.073913
2.88020 1.92013 8.39306 -0.135617 0.020971 0.021203
0.96007 1.92013 7.02047 -0.035304 -0.050037 -0.065699
2.88533 1.90880 13.87149 0.012400 0.020881 -0.024098
0.94730 0.01063 11.18896 0.026773 0.050194 0.024351
2.88020 0.00000 9.74976 -0.423478 -0.027560 0.070620
0.96007 0.00000 5.64686 0.023798 0.008183 0.065542
2.07701 0.02872 14.96444 -0.001555 -0.039345 -0.055501
0.95756 5.76176 12.57934 -0.065551 0.021921 -0.034552
2.88020 5.76040 8.39306 -0.048206 -0.003890 0.038675
0.96007 5.76040 7.02047 -0.053199 -0.040111 0.016305
2.94195 5.74047 13.86165 -0.016470 0.033675 0.040061
0.95981 3.89612 11.12671 0.016186 -0.021723 -0.094983
2.88020 3.84027 9.74976 -0.074346 -0.027368 -0.075949
0.96007 3.84027 5.64686 0.077810 0.015588 0.026331
3.86778 3.81484 14.75328 0.148886 0.020884 -0.167294
0.94974 9.62179 12.57804 -0.074838 -0.024940 0.019124
2.88020 9.60067 8.39306 -0.032573 -0.010442 0.078982
0.96007 9.60067 7.02047 -0.105991 0.088666 0.063701
2.94510 9.65065 13.85102 0.035285 -0.028408 0.029766
0.94876 7.68576 11.20176 0.027516 -0.025350 -0.134819
2.88020 7.68054 9.74976 -0.432520 0.049472 0.034423
0.96007 7.68054 5.64686 0.002855 -0.006014 -0.080790
3.94748 7.69456 14.59470 0.152982 -0.009970 -0.022199
0.88115 13.39615 12.54917 -0.020037 0.021062 -0.074697
2.88020 13.44094 8.39306 -0.129090 -0.005090 0.048953
0.96007 13.44094 7.02047 -0.097729 0.007312 -0.004338
2.83543 13.47143 13.87800 0.139981 0.027112 0.086111
0.93952 11.51043 11.15572 0.045971 -0.001680 -0.049090
2.88020 11.52081 9.74976 -0.185851 0.084385 0.034994
0.96007 11.52081 5.64686 0.103039 -0.024569 -0.014039
3.90603 11.57912 14.70901 0.162044 -0.011192 -0.072661
4.81554 1.83596 12.49071 -0.033009 0.089711 -0.126449
6.72047 1.92013 8.39306 0.138619 0.023889 -0.000240
4.80034 1.92013 7.02047 0.002007 -0.013298 0.019042
6.69807 2.00120 13.88095 -0.045945 0.016094 -0.018166
4.79545 0.00836 11.06364 -0.008952 -0.050025 -0.049013
6.72047 0.00000 9.74976 0.263433 -0.044575 0.064153
4.80034 0.00000 5.64686 0.027935 -0.006998 -0.029852
7.59708 0.02055 14.72767 0.102380 -0.002204 -0.083916
4.81196 5.74446 12.35367 0.008862 -0.026579 -0.009354
6.72047 5.76040 8.39306 0.055234 0.020334 0.024900
4.80034 5.76040 7.02047 -0.004784 -0.018685 -0.026716
6.57623 5.76836 13.89809 0.013180 -0.020589 0.088113
4.79708 3.76598 11.09576 -0.013865 -0.012536 0.115287
6.72047 3.84027 9.74976 0.031760 -0.019869 -0.000750
4.80034 3.84027 5.64686 0.012050 0.015063 -0.011576
6.12997 3.85759 15.23244 0.112148 -0.007951 0.145139
4.81895 9.63536 12.34616 0.026411 0.020974 -0.047560
6.72047 9.60067 8.39306 0.017709 -0.038083 0.059509
4.80034 9.60067 7.02047 0.004399 0.013220 -0.006525
6.57616 9.62389 13.89659 0.036987 0.001777 0.167608
4.80071 7.69245 11.05379 -0.012901 -0.029780 0.028193
6.72047 7.68054 9.74976 0.420944 0.087287 0.047345
4.80034 7.68054 5.64686 0.020800 0.016172 0.071227
6.17188 7.68917 15.21498 -0.007879 0.077837 0.067041
4.80847 13.54744 12.51023 -0.020392 -0.061187 -0.124923
6.72047 13.44094 8.39306 0.147987 0.014186 0.019061
4.80034 13.44094 7.02047 0.009265 0.005315 0.016677
6.70551 13.36884 13.91156 -0.058545 -0.023844 0.024736
4.79952 11.61555 11.10483 -0.029616 0.027937 0.123314
6.72047 11.52081 9.74976 0.159978 0.048319 0.125757
4.80034 11.52081 5.64686 0.003083 -0.011781 -0.036621
6.16353 11.51233 15.30177 -0.001662 0.046421 0.075563
8.64680 2.01606 12.50194 -0.033230 -0.003530 -0.016373
10.56074 1.92013 8.39306 -0.117501 0.006604 -0.061612
8.64061 1.92013 7.02047 -0.002281 -0.063586 -0.046643
10.46440 1.80755 13.98820 -0.011670 -0.162384 0.062763
8.64099 0.01281 11.17963 0.035036 -0.017293 0.110384
10.56074 0.00000 9.74976 -0.365704 0.027270 0.264626
8.64061 0.00000 5.64686 -0.000272 0.009673 0.012906
9.78413 0.11950 15.54033 -0.034227 0.019390 0.022202
8.56754 5.76367 12.59166 0.063278 0.065337 -0.020431
10.56074 5.76040 8.39306 0.020349 -0.024449 -0.000982
8.64061 5.76040 7.02047 0.049766 -0.016156 0.037593
10.61142 5.71319 13.79735 0.128010 0.149289 -0.004152
8.64093 3.90279 11.13322 0.022648 0.003142 -0.138845
10.56074 3.84027 9.74976 -0.139283 -0.060763 0.066912
8.64061 3.84027 5.64686 -0.035307 -0.002831 0.007687
11.52665 3.75897 14.66332 -0.005440 0.038344 -0.126826
8.61491 9.61755 12.64450 -0.045488 -0.049050 -0.101928
10.56074 9.60067 8.39306 0.086032 -0.170369 -0.087155
8.64061 9.60067 7.02047 0.056758 0.078194 0.066425
10.51034 9.69726 14.15609 -0.142053 -0.080523 0.164344
8.63900 7.69848 11.21633 0.043704 -0.009205 -0.088544
10.56074 7.68054 9.74976 -0.547346 0.093997 0.263409
8.64061 7.68054 5.64686 0.014456 -0.008296 -0.092304
11.34315 7.65349 14.96654 0.062712 -0.055647 0.010978
8.68663 13.39908 12.55583 -0.042424 0.035663 -0.030326
10.56074 13.44094 8.39306 -0.046140 0.064331 -0.183062
8.64061 13.44094 7.02047 0.029708 0.070656 0.006959
10.45101 13.68138 14.15852 0.143951 -0.058170 -0.121164
8.65688 11.49456 11.17312 0.056949 0.016564 0.015376
10.56074 11.52081 9.74976 -1.338664 -0.005294 -0.390998
8.64061 11.52081 5.64686 -0.040627 -0.035546 0.007672
11.07223 11.69021 15.51330 0.243667 -0.150569 -0.024619
12.49399 1.88507 12.66919 -0.110329 -0.288812 -0.045276
14.40101 1.92013 8.39306 0.096779 0.038742 -0.094149
12.48088 1.92013 7.02047 0.024167 -0.016446 0.114282
14.47057 1.92147 13.98522 -0.090340 -0.028026 0.061326
12.48032 0.10044 11.06531 -0.002572 -0.242371 0.029814
14.40101 0.00000 9.74976 0.328795 0.041096 0.296933
12.48088 0.00000 5.64686 -0.004170 0.044819 -0.118979
15.16995 0.09201 15.30396 0.028172 -0.017358 0.054034
12.49366 5.55781 12.37233 0.026907 0.273781 -0.183637
14.40101 5.76040 8.39306 -0.023663 0.000686 -0.025164
12.48088 5.76040 7.02047 -0.014837 0.040994 0.042344
14.32301 5.63495 13.85405 -0.186086 -0.008719 -0.095800
12.48656 3.66287 11.07654 -0.049480 0.092825 0.208551
14.40101 3.84027 9.74976 0.160709 -0.114689 0.008843
12.48088 3.84027 5.64686 -0.019559 0.026696 -0.109126
13.77546 3.80950 15.24257 0.053750 0.023985 0.142610
12.52059 8.67736 13.02709 -0.165040 -0.227151 -0.052383
14.40101 9.60067 8.39306 -0.075347 -0.147394 -0.109606
12.48088 9.60067 7.02047 -0.013241 0.081189 0.080495
14.46309 9.72263 14.13173 0.096178 -0.119981 0.142415
12.48014 7.45981 11.02828 0.038432 0.128322 0.004503
14.40101 7.68054 9.74976 0.405320 0.065017 0.211842
12.48088 7.68054 5.64686 0.053744 -0.064583 0.015266
13.70079 7.64982 14.92192 -0.066165 0.002420 0.114895
12.48392 14.16433 12.98395 -0.080381 0.007097 -0.210815
14.40101 13.44094 8.39306 0.028004 0.098456 -0.209007
12.48088 13.44094 7.02047 0.026175 -0.035416 0.184788
14.45834 13.55105 14.13352 0.036868 0.082661 -0.027296
12.47367 11.63147 10.83128 0.133743 0.402478 0.467480
14.40101 11.52081 9.74976 1.121654 -0.034850 -0.363432
12.48088 11.52081 5.64686 -0.001042 -0.044961 -0.133475
13.88797 11.63858 15.55843 -0.392579 -0.030824 -0.076784
12.44214 11.44260 13.28867 0.113689 0.042062 -0.275284
-----------------------------------------------------------------------------------
total drift: 0.017542 0.001246 0.021487
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -639.4764364352 eV
energy without entropy= -639.4956134922 energy(sigma->0) = -639.48282879
d Force = 0.2529006E+00[ 0.133E+00, 0.373E+00] d Energy = 0.2529641E+00-0.634E-04
d Force = 0.1787208E+03[ 0.178E+03, 0.179E+03] d Ewald = 0.1787192E+03 0.155E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2505: real time 0.2505
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.252964 1 .order -0.252901 -0.372711 -0.133090
(g-gl).g = 0.283E+00 g.g = 0.308E+00 gl.gl = 0.541E+00
g(Force) = 0.308E+00 g(Stress)= 0.000E+00 ortho = 0.135E-01
gamma = 0.52407
trial = 1.18428
opt step = 1.84205 (harmonic = 1.84205) maximal distance =0.07806327
next E = -639.513333 (d E = -0.28986)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1953: real time 0.1952
FEWALD: cpu time 0.0139: real time 0.0139
ORTHCH: cpu time 0.4478: real time 0.4540
LOOP+: cpu time 33.1526: real time 33.3790
----------------------------------------- Iteration 20( 1) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2181
SETDIJ: cpu time 0.0289: real time 0.0289
EDDAV: cpu time 2.3491: real time 2.3628
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1235
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7203: real time 2.7413
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1514340E-01 (-0.5533973E+00)
number of electron 525.9999953 magnetization
augmentation part -22.6432154 magnetization
free energy = -0.639491576315E+03 energy without entropy= -0.639514831005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2180
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.7077: real time 2.7216
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1231
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0782: real time 3.0992
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2441157E-01 (-0.2707655E-01)
number of electron 525.9999954 magnetization
augmentation part -22.6452802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
0.9089
free energy = -0.639515987883E+03 energy without entropy= -0.639527130773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.8364: real time 2.8508
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1165: real time 0.1237
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.2072: real time 3.2288
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3605686E-04 (-0.2160005E-02)
number of electron 525.9999952 magnetization
augmentation part -22.6445239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7262
0.8938 0.5586
free energy = -0.639516023939E+03 energy without entropy= -0.639547384903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
POTLOK: cpu time 0.2182: real time 0.2182
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.8173: real time 2.8312
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1238
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 3.1886: real time 3.2100
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.2416295E-02 (-0.8061134E-03)
number of electron 525.9999953 magnetization
augmentation part -22.6458952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0200
1.4531 1.2460 0.3609
free energy = -0.639513607645E+03 energy without entropy= -0.639531066855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
POTLOK: cpu time 0.2182: real time 0.2181
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6196: real time 2.6333
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1168: real time 0.1246
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 2.9919: real time 3.0134
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.3402555E-03 (-0.5008929E-03)
number of electron 525.9999953 magnetization
augmentation part -22.6464076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9379
1.6837 1.2325 0.5223 0.3129
free energy = -0.639513947900E+03 energy without entropy= -0.639533198465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2179
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6552: real time 2.6701
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1247
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0275: real time 3.0506
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.3243985E-03 (-0.2364596E-03)
number of electron 525.9999953 magnetization
augmentation part -22.6463202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0264
2.1055 1.3581 1.0216 0.3232 0.3232
free energy = -0.639513623502E+03 energy without entropy= -0.639533840152E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6196: real time 2.6329
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1167: real time 0.1238
MIXING: cpu time 0.0092: real time 0.0092
--------------------------------------------
LOOP: cpu time 2.9926: real time 3.0129
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.3803871E-05 (-0.4752118E-04)
number of electron 525.9999953 magnetization
augmentation part -22.6463780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0468
2.5404 1.2264 1.2264 0.6359 0.3564 0.2954
free energy = -0.639513627306E+03 energy without entropy= -0.639533314343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
POTLOK: cpu time 0.2209: real time 0.2210
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6660: real time 2.6783
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1163: real time 0.1235
MIXING: cpu time 0.0096: real time 0.0096
--------------------------------------------
LOOP: cpu time 3.0424: real time 3.0620
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.9621595E-05 (-0.2103891E-04)
number of electron 525.9999953 magnetization
augmentation part -22.6464935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0320
2.6757 1.2818 1.2818 0.8762 0.4575 0.3566 0.2944
free energy = -0.639513617684E+03 energy without entropy= -0.639533414064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2180
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.0126: real time 2.0262
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 2.2602: real time 2.2737
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.3620153E-06 (-0.4633040E-05)
number of electron 525.9999953 magnetization
augmentation part -22.6464935 magnetization
free energy = -0.639513617322E+03 energy without entropy= -0.639533055511E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5372 2 -88.2747 3 -87.9881 4 -88.6214 5 -88.5743
6 -88.2944 7 -88.3550 8 -88.7274 9 -88.7713 10 -88.2888
11 -87.9857 12 -88.6947 13 -88.3727 14 -88.2673 15 -88.3268
16 -88.9551 17 -88.9919 18 -88.3048 19 -88.0104 20 -88.7286
21 -88.6511 22 -88.3274 23 -88.3130 24 -89.0976 25 -88.6718
26 -88.2872 27 -88.0149 28 -88.7081 29 -88.5495 30 -88.3623
31 -88.3240 32 -89.0508 33 -88.4535 34 -88.2627 35 -88.0006
36 -88.4950 37 -88.1588 38 -88.3139 39 -88.3123 40 -88.9338
41 -88.4417 42 -88.2817 43 -88.0146 44 -88.4850 45 -88.3201
46 -88.2750 47 -88.3003 48 -88.1945 49 -88.4558 50 -88.2887
51 -88.0186 52 -88.5140 53 -88.2180 54 -88.3064 55 -88.3843
56 -88.0885 57 -88.5397 58 -88.2748 59 -88.0118 60 -88.5664
61 -88.3774 62 -88.3682 63 -88.3288 64 -88.1912 65 -88.5276
66 -88.3052 67 -87.9644 68 -88.6654 69 -88.5796 70 -88.4131
71 -88.3158 72 -88.2230 73 -88.6720 74 -88.3115 75 -87.9775
76 -88.7445 77 -88.3793 78 -88.3396 79 -88.3097 80 -88.9588
81 -88.8459 82 -88.4045 83 -88.0163 84 -89.4326 85 -88.5844
86 -88.4046 87 -88.3137 88 -89.0993 89 -88.6371 90 -88.4033
91 -88.0038 92 -88.8491 93 -88.5560 94 -88.5027 95 -88.3428
96 -89.1254 97 -88.7643 98 -88.2983 99 -88.0049 100 -88.6107
101 -88.5345 102 -88.4061 103 -88.3281 104 -88.3229 105 -88.4100
106 -88.3282 107 -88.0009 108 -88.6990 109 -88.3979 110 -88.3351
111 -88.3138 112 -88.2570 113 -89.1774 114 -88.4006 115 -88.0406
116 -89.4025 117 -88.4731 118 -88.4170 119 -88.3749 120 -89.0335
121 -88.9060 122 -88.3946 123 -88.0506 124 -88.8331 125 -89.0510
126 -88.5366 127 -88.3144 128 -89.0895 129-106.8168
E-fermi : 0.6572 XC(G=0): -5.7829 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3054 2.00000
2 -21.2876 2.00000
3 -21.2713 2.00000
4 -21.2516 2.00000
5 -21.2114 2.00000
6 -11.6842 2.00000
7 -11.0203 2.00000
8 -10.7929 2.00000
9 -10.7314 2.00000
10 -10.4953 2.00000
11 -10.4588 2.00000
12 -10.3776 2.00000
13 -10.2988 2.00000
14 -10.0610 2.00000
15 -10.0158 2.00000
16 -9.9801 2.00000
17 -9.9364 2.00000
18 -9.8806 2.00000
19 -9.7610 2.00000
20 -9.5706 2.00000
21 -9.5625 2.00000
22 -9.3733 2.00000
23 -9.3632 2.00000
24 -9.2894 2.00000
25 -9.2634 2.00000
26 -9.2116 2.00000
27 -9.2060 2.00000
28 -9.0169 2.00000
29 -8.9946 2.00000
30 -8.9382 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1164: real time 0.1236
FORLOC: cpu time 0.2399: real time 0.2399
FORNL : cpu time 0.4150: real time 0.4165
STRESS: cpu time 1.2783: real time 1.2834
FORCOR: cpu time 0.4609: real time 0.4608
FORHAR: cpu time 0.2794: real time 0.2794
MIXING: cpu time 0.0104: real time 0.0104
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 123.65178 123.65178 123.65178
Ewald 36843.21174 38024.47353-47236.27917 2.02205 -30.22638 70.06886
Hartree 40422.09699 40978.94711-39156.25572 0.16385 -8.60261 19.24329
E(xc) -1669.17207 -1670.09331 -1669.21022 0.00016 0.20033 -0.39195
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augment -575.78602 -591.46146 -578.73051 -0.01355 0.63804 -1.18879
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -26.3808183 37.0389691 -8.3559332 0.1599559 -1.9957963 1.5718307
in kB -8.5862013 12.0551244 -2.7196171 0.0520611 -0.6495746 0.5115859
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
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-----------------------------------------------------------------------------------------------
0.133E+02 -.222E+01 -.767E+02 0.215E-13 -.126E-12 0.341E-12 -.133E+02 0.221E+01 0.767E+02 0.123E-02 0.634E-02 0.246E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.95359 2.01454 12.52499 -0.065235 -0.011595 -0.138639
2.88020 1.92013 8.39306 -0.132540 0.022793 0.025948
0.96007 1.92013 7.02047 -0.036599 -0.051813 -0.066151
2.88380 1.91016 13.87468 0.067052 0.048997 0.012686
0.94781 0.01323 11.18685 0.021195 0.018114 0.096159
2.88020 0.00000 9.74976 -0.410423 -0.029085 0.072055
0.96007 0.00000 5.64686 0.030693 0.009691 0.065465
2.08281 0.02880 14.96918 -0.071287 -0.048639 -0.051118
0.95972 5.76347 12.58264 -0.130838 0.005424 -0.036476
2.88020 5.76040 8.39306 -0.047494 -0.006284 0.044957
0.96007 5.76040 7.02047 -0.056306 -0.038820 0.019078
2.94087 5.74427 13.86712 0.010093 0.030005 0.059183
0.96155 3.89313 11.12971 0.000126 -0.007468 -0.080640
2.88020 3.84027 9.74976 -0.065332 -0.030440 -0.055334
0.96007 3.84027 5.64686 0.078859 0.016083 0.021837
3.88017 3.81768 14.74942 0.084271 0.017537 -0.189027
0.95296 9.62359 12.58537 -0.106621 -0.066140 -0.020616
2.88020 9.60067 8.39306 -0.032051 -0.011704 0.081841
0.96007 9.60067 7.02047 -0.105507 0.088338 0.065282
2.94856 9.64819 13.85556 0.001050 -0.014518 0.035512
0.95049 7.68598 11.19907 0.008911 -0.003858 -0.068311
2.88020 7.68054 9.74976 -0.404615 0.052137 0.038688
0.96007 7.68054 5.64686 0.008549 -0.006754 -0.085508
3.95999 7.69705 14.59323 0.096427 -0.047605 -0.015570
0.88450 13.39848 12.56050 -0.021059 0.007190 -0.160934
2.88020 13.44094 8.39306 -0.132795 -0.003262 0.053308
0.96007 13.44094 7.02047 -0.097334 0.006202 -0.006333
2.83896 13.46913 13.88401 0.121699 0.036607 0.099925
0.94128 11.51125 11.15830 0.016775 0.030998 -0.009829
2.88020 11.52081 9.74976 -0.174811 0.083904 0.053431
0.96007 11.52081 5.64686 0.101139 -0.023075 -0.015603
3.91507 11.57633 14.70390 0.168515 -0.008672 -0.039147
4.81016 1.83547 12.49023 0.024696 0.076272 -0.079248
6.72047 1.92013 8.39306 0.136476 0.024523 0.006013
4.80034 1.92013 7.02047 0.002980 -0.014886 0.016212
6.69613 2.00473 13.88511 -0.100163 0.041477 -0.002898
4.79459 0.00660 11.06700 0.002057 -0.046992 -0.077369
6.72047 0.00000 9.74976 0.252659 -0.047077 0.085550
4.80034 0.00000 5.64686 0.026882 -0.005610 -0.028476
7.60713 0.02302 14.72150 0.009831 -0.081569 -0.087526
4.80960 5.74573 12.35812 0.044710 -0.052688 0.003671
6.72047 5.76040 8.39306 0.053104 0.017326 0.031638
4.80034 5.76040 7.02047 -0.000912 -0.016040 -0.027960
6.57311 5.76801 13.90884 0.027752 0.006607 0.055074
4.79683 3.76473 11.10022 -0.014444 0.029418 0.073494
6.72047 3.84027 9.74976 0.028351 -0.022278 0.035743
4.80034 3.84027 5.64686 0.009973 0.013787 -0.009967
6.13329 3.86136 15.25457 0.156407 -0.054115 0.112702
4.81482 9.63330 12.34730 0.118966 0.081311 0.002423
6.72047 9.60067 8.39306 0.014081 -0.037875 0.064805
4.80034 9.60067 7.02047 0.005826 0.012897 -0.009306
6.57505 9.61999 13.90848 0.018693 0.047422 0.111789
4.80014 7.69375 11.05986 -0.006631 -0.067895 -0.040231
6.72047 7.68054 9.74976 0.408733 0.097247 0.079880
4.80034 7.68054 5.64686 0.018755 0.016103 0.071190
6.17238 7.69114 15.23634 0.042794 0.033909 0.042595
4.80314 13.54769 12.51493 0.024701 -0.052429 -0.134714
6.72047 13.44094 8.39306 0.149061 0.015034 0.027042
4.80034 13.44094 7.02047 0.009092 0.002211 0.013897
6.69621 13.36048 13.91965 0.036026 0.062470 0.017345
4.79877 11.61758 11.10942 -0.027136 -0.007033 0.087294
6.72047 11.52081 9.74976 0.172217 0.051926 0.180274
4.80034 11.52081 5.64686 0.002383 -0.009678 -0.033890
6.16643 11.51088 15.32456 -0.005775 0.019435 0.032794
8.64453 2.01606 12.51218 -0.005314 0.008037 -0.078944
10.56074 1.92013 8.39306 -0.109916 0.013052 -0.050707
8.64061 1.92013 7.02047 -0.002495 -0.065438 -0.048488
10.45898 1.79984 14.00363 0.009685 -0.127116 0.026501
8.64317 0.01518 11.17862 0.008868 -0.038671 0.177296
10.56074 0.00000 9.74976 -0.324614 0.024944 0.287124
8.64061 0.00000 5.64686 -0.002166 0.010587 0.014025
9.78193 0.11799 15.56116 -0.035329 0.037122 0.037344
8.56921 5.76406 12.59553 0.014296 0.097422 -0.008466
10.56074 5.76040 8.39306 0.025769 -0.031732 0.009908
8.64061 5.76040 7.02047 0.051210 -0.011472 0.040343
10.61347 5.72688 13.79929 0.198665 -0.016696 -0.007428
8.64048 3.90218 11.13700 0.038204 -0.007883 -0.138905
10.56074 3.84027 9.74976 -0.099059 -0.070548 0.127607
8.64061 3.84027 5.64686 -0.034301 -0.004306 0.004360
11.53314 3.75303 14.66115 -0.067768 0.143721 -0.176530
8.62012 9.61753 12.65275 -0.142680 -0.053467 -0.134598
10.56074 9.60067 8.39306 0.086909 -0.176243 -0.086860
8.64061 9.60067 7.02047 0.055351 0.082318 0.067131
10.50365 9.68936 14.16628 -0.122985 -0.055707 0.241408
8.64032 7.70194 11.21776 0.031553 -0.044210 -0.069413
10.56074 7.68054 9.74976 -0.558056 0.109608 0.261014
8.64061 7.68054 5.64686 0.013885 -0.009482 -0.093052
11.34397 7.65035 14.99114 -0.091051 -0.020220 0.008896
8.68906 13.40025 12.56689 -0.105925 0.040388 -0.055614
10.56074 13.44094 8.39306 -0.049466 0.067575 -0.179021
8.64061 13.44094 7.02047 0.030372 0.067493 0.005404
10.44431 13.68252 14.17847 0.205619 -0.045261 -0.227148
8.65981 11.49595 11.18128 0.040551 0.024911 -0.013199
10.56074 11.52081 9.74976 -1.424364 -0.015529 -0.399248
8.64061 11.52081 5.64686 -0.039709 -0.034326 0.004025
11.08814 11.69042 15.50032 0.161284 -0.158260 0.106787
12.48630 1.85789 12.67501 -0.055052 -0.139512 0.006328
14.40101 1.92013 8.39306 0.086409 0.042924 -0.081793
12.48088 1.92013 7.02047 0.023045 -0.020341 0.112852
14.47036 1.92497 13.99587 -0.132977 -0.039846 0.064117
12.47919 0.08069 11.07911 0.002803 -0.134695 -0.276333
14.40101 0.00000 9.74976 0.287642 0.037294 0.334827
12.48088 0.00000 5.64686 -0.003080 0.047481 -0.118501
15.17139 0.09495 15.32471 0.082442 0.018124 0.028260
12.49210 5.57406 12.36110 0.024516 0.197181 -0.067536
14.40101 5.76040 8.39306 -0.033317 -0.003844 -0.012404
12.48088 5.76040 7.02047 -0.015106 0.044391 0.043820
14.31586 5.62673 13.85743 -0.188207 0.061125 -0.107826
12.48619 3.65988 11.09257 -0.062871 0.064957 0.126149
14.40101 3.84027 9.74976 0.123275 -0.128630 0.081249
12.48088 3.84027 5.64686 -0.020765 0.026593 -0.108408
13.77424 3.81082 15.26536 0.090732 0.006624 0.107183
12.51607 8.69705 13.05496 -0.173796 -0.531147 -0.320297
14.40101 9.60067 8.39306 -0.071241 -0.139230 -0.102318
12.48088 9.60067 7.02047 -0.014848 0.083433 0.081869
14.46541 9.71684 14.15023 0.126536 -0.082110 0.167936
12.47900 7.47510 11.02976 0.059452 0.220430 0.135588
14.40101 7.68054 9.74976 0.405874 0.080537 0.216888
12.48088 7.68054 5.64686 0.055020 -0.066067 0.012121
13.68366 7.64634 14.93860 0.147086 -0.053366 0.076781
12.47544 14.16879 12.98309 0.058035 -0.262217 0.096186
14.40101 13.44094 8.39306 0.031479 0.090976 -0.195415
12.48088 13.44094 7.02047 0.023759 -0.039971 0.184944
14.47428 13.55029 14.15614 -0.187692 0.123530 -0.183128
12.46166 11.65020 10.83966 0.385479 0.459111 0.402774
14.40101 11.52081 9.74976 0.975838 -0.030929 -0.259524
12.48088 11.52081 5.64686 -0.001226 -0.043414 -0.134513
13.87209 11.64028 15.56257 -0.350500 -0.048234 -0.059652
12.43705 11.41948 13.28882 0.197579 0.220729 -0.329737
-----------------------------------------------------------------------------------
total drift: 0.024777 0.004471 0.025393
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -639.5136173220 eV
energy without entropy= -639.5330555110 energy(sigma->0) = -639.52009672
d Force = 0.3701961E-01[ 0.118E-03, 0.739E-01] d Energy = 0.3718089E-01-0.161E-03
d Force = 0.9875036E+02[ 0.986E+02, 0.989E+02] d Ewald = 0.9875019E+02 0.170E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2502: real time 0.2503
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1952: real time 0.1952
FEWALD: cpu time 0.0140: real time 0.0140
ORTHCH: cpu time 0.4426: real time 0.4476
LOOP+: cpu time 30.2556: real time 30.4573
----------------------------------------- Iteration 21( 1) ---------------------------------------
POTLOK: cpu time 0.2185: real time 0.2185
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3373: real time 2.3505
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1236
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7090: real time 2.7292
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9402771E-01 (-0.6645516E+00)
number of electron 525.9999920 magnetization
augmentation part -22.6418594 magnetization
free energy = -0.639607645397E+03 energy without entropy= -0.639627960626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6442: real time 2.6580
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1232
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0149: real time 3.0356
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2924865E-01 (-0.3376048E-01)
number of electron 525.9999920 magnetization
augmentation part -22.6465080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9340
0.9340
free energy = -0.639636894045E+03 energy without entropy= -0.639656813058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6413: real time 2.6558
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1169: real time 0.1251
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.0125: real time 3.0352
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.2453305E-03 (-0.2315393E-02)
number of electron 525.9999920 magnetization
augmentation part -22.6485804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8605
0.8605 0.8605
free energy = -0.639636648715E+03 energy without entropy= -0.639653134461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2180
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6958: real time 2.7104
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1165: real time 0.1240
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0675: real time 3.0896
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.3970823E-03 (-0.1217195E-02)
number of electron 525.9999920 magnetization
augmentation part -22.6486253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9272
1.2244 1.2244 0.3328
free energy = -0.639636251633E+03 energy without entropy= -0.639656330277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6231: real time 2.6370
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1233
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 2.9948: real time 3.0154
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.7424168E-03 (-0.4947142E-03)
number of electron 525.9999920 magnetization
augmentation part -22.6485676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0745
2.0386 1.1347 0.8317 0.2928
free energy = -0.639635509216E+03 energy without entropy= -0.639654975722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2181
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7320: real time 2.7458
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1165: real time 0.1242
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.1043: real time 3.1259
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.9668695E-04 (-0.2091511E-03)
number of electron 525.9999920 magnetization
augmentation part -22.6489683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0216
2.3173 1.0204 1.0204 0.2905 0.4593
free energy = -0.639635605903E+03 energy without entropy= -0.639651686343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
POTLOK: cpu time 0.2168: real time 0.2167
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7503: real time 2.7636
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1236
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 3.1212: real time 3.1419
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1243241E-03 (-0.8408508E-04)
number of electron 525.9999920 magnetization
augmentation part -22.6486771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0142
2.4954 1.0799 1.0799 0.7713 0.2955 0.3633
free energy = -0.639635481579E+03 energy without entropy= -0.639654404422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2181
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7180: real time 2.7322
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1228
MIXING: cpu time 0.0094: real time 0.0094
--------------------------------------------
LOOP: cpu time 3.0910: real time 3.1117
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.7389317E-06 (-0.2051171E-04)
number of electron 525.9999920 magnetization
augmentation part -22.6488348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0152
2.6227 1.2552 1.2552 0.8685 0.2894 0.4344 0.3810
free energy = -0.639635482317E+03 energy without entropy= -0.639654022683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2181
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.0674: real time 2.0807
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.3149: real time 2.3282
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.4505368E-05 (-0.7470687E-05)
number of electron 525.9999920 magnetization
augmentation part -22.6488348 magnetization
free energy = -0.639635477812E+03 energy without entropy= -0.639653842277E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5350 2 -88.2752 3 -87.9907 4 -88.6230 5 -88.5716
6 -88.2938 7 -88.3551 8 -88.7572 9 -88.7678 10 -88.2892
11 -87.9874 12 -88.6944 13 -88.3647 14 -88.2653 15 -88.3254
16 -88.9834 17 -88.9983 18 -88.3066 19 -88.0129 20 -88.7238
21 -88.6483 22 -88.3286 23 -88.3128 24 -89.1024 25 -88.6763
26 -88.2882 27 -88.0136 28 -88.7122 29 -88.5448 30 -88.3610
31 -88.3247 32 -89.0662 33 -88.4515 34 -88.2618 35 -88.0008
36 -88.4882 37 -88.1677 38 -88.3127 39 -88.3138 40 -88.9455
41 -88.4491 42 -88.2800 43 -88.0145 44 -88.4904 45 -88.3256
46 -88.2724 47 -88.3033 48 -88.1925 49 -88.4591 50 -88.2888
51 -88.0197 52 -88.5172 53 -88.2321 54 -88.3082 55 -88.3853
56 -88.0849 57 -88.5390 58 -88.2723 59 -88.0129 60 -88.5694
61 -88.3810 62 -88.3677 63 -88.3314 64 -88.1974 65 -88.5138
66 -88.3055 67 -87.9671 68 -88.6524 69 -88.5764 70 -88.4106
71 -88.3168 72 -88.2266 73 -88.6633 74 -88.3095 75 -87.9787
76 -88.7187 77 -88.3714 78 -88.3283 79 -88.3097 80 -88.9579
81 -88.8433 82 -88.3968 83 -88.0161 84 -89.4257 85 -88.5767
86 -88.4081 87 -88.3131 88 -89.0849 89 -88.6344 90 -88.3908
91 -87.9999 92 -88.8533 93 -88.5474 94 -88.5044 95 -88.3426
96 -89.1117 97 -88.7579 98 -88.2984 99 -88.0063 100 -88.6086
101 -88.5384 102 -88.4050 103 -88.3303 104 -88.3247 105 -88.3775
106 -88.3291 107 -87.9998 108 -88.6742 109 -88.3999 110 -88.3312
111 -88.3161 112 -88.2305 113 -89.1725 114 -88.3989 115 -88.0389
116 -89.4101 117 -88.4713 118 -88.4223 119 -88.3732 120 -89.0221
121 -88.9023 122 -88.3871 123 -88.0500 124 -88.8437 125 -89.0491
126 -88.5303 127 -88.3152 128 -89.0826 129-106.8029
E-fermi : 0.6551 XC(G=0): -5.7851 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.2997 2.00000
2 -21.2712 2.00000
3 -21.2651 2.00000
4 -21.2375 2.00000
5 -21.2002 2.00000
6 -11.6463 2.00000
7 -11.0133 2.00000
8 -10.7986 2.00000
9 -10.7114 2.00000
10 -10.4870 2.00000
11 -10.4420 2.00000
12 -10.3810 2.00000
13 -10.2942 2.00000
14 -10.0490 2.00000
15 -10.0057 2.00000
16 -9.9776 2.00000
17 -9.9275 2.00000
18 -9.8583 2.00000
19 -9.7448 2.00000
20 -9.5678 2.00000
21 -9.5510 2.00000
22 -9.3640 2.00000
23 -9.3546 2.00000
24 -9.2725 2.00000
25 -9.2626 2.00000
26 -9.2109 2.00000
27 -9.1866 2.00000
28 -9.0025 2.00000
29 -8.9877 2.00000
30 -8.9448 2.00000
31 -8.9052 2.00000
32 -8.8878 2.00000
33 -8.8188 2.00000
34 -8.7694 2.00000
35 -8.7507 2.00000
36 -8.7314 2.00000
37 -8.6530 2.00000
38 -8.6079 2.00000
39 -8.5804 2.00000
40 -8.5039 2.00000
41 -8.4689 2.00000
42 -8.4296 2.00000
43 -8.4180 2.00000
44 -8.3992 2.00000
45 -8.3536 2.00000
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48 -8.2311 2.00000
49 -8.2246 2.00000
50 -8.2070 2.00000
51 -8.1501 2.00000
52 -8.1068 2.00000
53 -7.9185 2.00000
54 -7.8636 2.00000
55 -7.7990 2.00000
56 -7.7946 2.00000
57 -7.7368 2.00000
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60 -7.4638 2.00000
61 -7.3134 2.00000
62 -7.2954 2.00000
63 -7.2263 2.00000
64 -7.1623 2.00000
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66 -7.0719 2.00000
67 -7.0614 2.00000
68 -6.9658 2.00000
69 -6.8437 2.00000
70 -6.7973 2.00000
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72 -6.6001 2.00000
73 -6.5925 2.00000
74 -6.4730 2.00000
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79 -6.1675 2.00000
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84 -5.9074 2.00000
85 -5.8794 2.00000
86 -5.7738 2.00000
87 -5.7494 2.00000
88 -5.7268 2.00000
89 -5.7165 2.00000
90 -5.6989 2.00000
91 -5.6823 2.00000
92 -5.6479 2.00000
93 -5.6242 2.00000
94 -5.5598 2.00000
95 -5.5344 2.00000
96 -5.5269 2.00000
97 -5.4934 2.00000
98 -5.4598 2.00000
99 -5.3796 2.00000
100 -5.2892 2.00000
101 -5.2608 2.00000
102 -5.2519 2.00000
103 -5.2025 2.00000
104 -5.0768 2.00000
105 -4.9817 2.00000
106 -4.9293 2.00000
107 -4.7774 2.00000
108 -4.6252 2.00000
109 -4.5043 2.00000
110 -4.4846 2.00000
111 -4.4211 2.00000
112 -4.3939 2.00000
113 -4.3684 2.00000
114 -4.3369 2.00000
115 -4.2823 2.00000
116 -4.2175 2.00000
117 -4.2120 2.00000
118 -4.1551 2.00000
119 -4.0482 2.00000
120 -4.0163 2.00000
121 -3.9333 2.00000
122 -3.8692 2.00000
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125 -3.5290 2.00000
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131 -3.2173 2.00000
132 -3.1939 2.00000
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134 -3.1151 2.00000
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136 -3.0886 2.00000
137 -3.0757 2.00000
138 -3.0251 2.00000
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142 -2.9457 2.00000
143 -2.9346 2.00000
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147 -2.7956 2.00000
148 -2.7532 2.00000
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150 -2.6730 2.00000
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158 -2.4999 2.00000
159 -2.4711 2.00000
160 -2.4599 2.00000
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162 -2.3830 2.00000
163 -2.3782 2.00000
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165 -2.3483 2.00000
166 -2.2775 2.00000
167 -2.2466 2.00000
168 -2.2228 2.00000
169 -2.1965 2.00000
170 -2.1669 2.00000
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175 -2.0587 2.00000
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202 -1.3100 2.00000
203 -1.2930 2.00000
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206 -1.1927 2.00000
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210 -1.0641 2.00000
211 -1.0097 2.00000
212 -0.9926 2.00000
213 -0.9458 2.00000
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215 -0.8874 2.00000
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224 -0.5694 2.00000
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231 -0.2607 2.00000
232 -0.2255 2.00000
233 -0.1671 2.00000
234 -0.1656 2.00000
235 -0.0890 2.00000
236 -0.0643 2.00000
237 -0.0060 2.00003
238 0.0041 2.00004
239 0.0224 2.00007
240 0.0562 2.00019
241 0.0723 2.00030
242 0.0970 2.00057
243 0.1171 2.00095
244 0.1268 2.00120
245 0.1502 2.00207
246 0.2030 2.00631
247 0.2214 2.00893
248 0.2450 2.01354
249 0.3601 2.05748
250 0.3758 2.06380
251 0.3840 2.06654
252 0.4021 2.07044
253 0.4225 2.06964
254 0.4631 2.04097
255 0.5027 1.95940
256 0.5080 1.94324
257 0.5150 1.92000
258 0.5319 1.85405
259 0.5338 1.84578
260 0.5433 1.80155
261 0.5506 1.76459
262 0.5768 1.60970
263 0.5919 1.50670
264 0.6246 1.25518
265 0.7676 0.19496
266 0.8051 0.04790
267 0.8312 -0.01577
268 0.9421 -0.06086
269 1.0177 -0.02789
270 1.1801 -0.00130
271 1.2493 -0.00022
272 1.2835 -0.00008
273 1.3393 -0.00001
274 1.3569 -0.00001
275 1.3965 -0.00000
276 1.4136 -0.00000
277 1.4483 -0.00000
278 1.4886 -0.00000
279 1.4964 -0.00000
280 1.5001 -0.00000
281 1.5487 -0.00000
282 1.6013 -0.00000
283 1.6536 -0.00000
284 1.7466 -0.00000
285 1.7953 -0.00000
286 1.9997 -0.00000
287 2.0326 -0.00000
288 2.0551 -0.00000
289 2.1196 -0.00000
290 2.1964 -0.00000
291 2.2155 -0.00000
292 2.2422 -0.00000
293 2.2606 -0.00000
294 2.2776 -0.00000
295 2.3320 -0.00000
296 2.3777 -0.00000
297 2.4325 -0.00000
298 2.4574 -0.00000
299 2.5099 -0.00000
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322 3.1537 -0.00000
323 3.1641 -0.00000
324 3.1867 -0.00000
325 3.2258 -0.00000
326 3.2629 -0.00000
327 3.2673 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.034 26.559 -0.002 -0.000 0.001 -0.003 -0.000 0.002
26.559 37.064 -0.003 -0.000 0.001 -0.005 -0.000 0.002
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0.002 0.002 -0.000 0.000 7.962 -0.000 0.001 14.855
total augmentation occupancy for first ion, spin component: 1
5.843 -2.245 0.032 0.023 0.056 -0.008 -0.015 -0.018
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1164: real time 0.1238
FORLOC: cpu time 0.2397: real time 0.2397
FORNL : cpu time 0.4150: real time 0.4177
STRESS: cpu time 1.2838: real time 1.2885
FORCOR: cpu time 0.4585: real time 0.4585
FORHAR: cpu time 0.2795: real time 0.2795
MIXING: cpu time 0.0098: real time 0.0099
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 36748.24587 37956.59736-47137.41618 1.86378 -35.09161 67.37092
Hartree 40347.67860 40915.12882-39079.41318 0.49079 -11.92283 18.79655
E(xc) -1668.75972 -1669.80358 -1668.86934 0.00328 0.19829 -0.36786
Local -83644.97485-85506.77952 79666.56944 -1.93529 49.63363 -93.50262
n-local 5046.70510 5137.84179 5021.12482 0.07845 -4.26735 12.09743
augment -575.58161 -591.50080 -579.00493 0.01594 0.66459 -1.18484
Kinetic 3594.40593 3671.40542 3643.18319 -0.43849 -1.62165 -2.32730
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -28.6289026 36.5412863 -10.1744086 0.0784618 -2.4069207 0.8822720
in kB -9.3178884 11.8931429 -3.3114788 0.0255371 -0.7833838 0.2871543
external PRESSURE = -0.2454081 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.198E+01 0.275E+00 0.315E+03 -.212E+01 -.222E+00 -.316E+03 0.889E-01 -.889E-01 0.177E+01 0.104E-01 0.226E-02 -.110E-04
0.668E+02 -.789E+01 -.391E+03 -.684E+02 0.833E+01 0.393E+03 0.179E+01 -.544E+00 -.195E+01 0.133E-02 -.220E-02 0.285E-02
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-.114E+02 -.125E+02 -.238E+03 0.118E+02 0.128E+02 0.238E+03 -.444E+00 -.331E+00 0.550E+00 -.610E-02 -.559E-03 0.102E-02
-.104E+01 -.150E+02 -.147E+02 0.102E+01 0.156E+02 0.148E+02 0.331E-01 -.650E+00 -.220E+00 -.779E-02 -.171E-02 -.459E-02
-.943E+01 -.698E+01 0.618E+02 0.920E+01 0.707E+01 -.622E+02 0.560E+00 -.618E-01 0.732E+00 -.115E-01 -.546E-03 0.328E-03
-.211E-01 -.166E+01 0.315E+03 0.979E-01 0.176E+01 -.317E+03 -.593E-01 -.505E-01 0.231E+01 -.170E-01 -.119E-02 0.109E-03
0.920E+00 -.183E+02 -.330E+03 -.105E+01 0.179E+02 0.329E+03 0.166E+00 0.359E+00 0.115E+01 -.511E-02 -.434E-03 0.288E-02
-.935E+00 0.126E+02 -.108E+03 0.145E+01 -.131E+02 0.107E+03 -.527E+00 0.530E+00 0.708E+00 -.487E-02 0.186E-02 -.206E-02
-.355E+01 0.207E+01 0.151E+03 0.370E+01 -.230E+01 -.150E+03 -.180E+00 0.218E+00 -.179E-01 -.162E-01 0.352E-03 0.321E-03
-.574E-01 0.156E+01 0.238E+03 0.379E-01 -.159E+01 -.238E+03 0.207E-01 0.752E-01 0.703E+00 -.163E-01 0.272E-02 -.326E-02
-.446E+02 0.876E+01 -.236E+03 0.429E+02 -.986E+01 0.235E+03 0.171E+01 0.114E+01 0.899E+00 -.605E-02 0.141E-02 -.461E-03
-.528E+00 0.103E+02 -.291E+02 0.513E+00 -.830E+01 0.292E+02 -.878E-02 -.200E+01 0.112E-01 -.780E-02 0.588E-03 -.383E-02
-.523E+01 -.581E+00 0.570E+02 0.522E+01 0.379E+00 -.573E+02 0.528E-01 0.535E-01 0.505E+00 -.959E-02 0.174E-04 -.412E-04
-.288E-01 -.161E+00 0.314E+03 0.790E-01 0.177E+00 -.316E+03 -.538E-01 0.122E-01 0.218E+01 -.176E-01 0.133E-02 0.467E-03
-.290E+02 -.306E+01 -.329E+03 0.295E+02 0.264E+01 0.330E+03 -.501E+00 0.449E+00 -.860E+00 -.395E-02 0.735E-04 0.195E-02
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0.728E-01 0.467E+01 -.826E+01 0.294E-01 -.703E+01 0.794E+01 -.807E-01 0.250E+01 0.214E+00 -.726E-02 0.235E-02 -.143E-02
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0.117E+00 0.148E+01 0.315E+03 0.752E-01 -.160E+01 -.317E+03 -.116E+00 0.652E-01 0.179E+01 -.166E-01 0.114E-02 0.219E-03
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-.598E-01 -.272E+01 0.242E+03 0.999E-01 0.267E+01 -.243E+03 -.147E-02 0.107E-01 0.938E+00 -.170E-01 -.267E-02 -.287E-02
-.471E+02 -.313E+02 -.257E+03 0.479E+02 0.329E+02 0.257E+03 -.992E+00 -.155E+01 0.394E-01 -.604E-02 0.184E-03 0.671E-03
-.211E+01 -.121E+02 0.657E+02 0.195E+01 0.102E+02 -.686E+02 0.248E+00 0.246E+01 0.270E+01 -.581E-02 0.279E-02 0.456E-03
-.214E+02 0.372E+01 0.773E+02 0.211E+02 -.361E+01 -.778E+02 0.123E+01 -.130E+00 0.288E+00 -.115E-01 0.806E-03 0.436E-03
-.637E-01 0.282E+00 0.316E+03 0.931E-01 -.330E+00 -.319E+03 -.120E-01 0.699E-02 0.242E+01 -.184E-01 -.129E-02 0.537E-03
-.677E+02 -.517E+01 -.388E+03 0.696E+02 0.522E+01 0.391E+03 -.206E+01 -.790E-01 -.278E+01 -.740E-02 -.197E-02 0.372E-02
-.307E+01 -.141E+01 -.556E+03 0.241E+01 0.354E+01 0.554E+03 0.807E+00 -.224E+01 0.212E+01 -.109E-01 0.484E-02 -.173E-01
-----------------------------------------------------------------------------------------------
0.130E+02 -.231E+01 -.752E+02 0.711E-13 -.355E-13 0.682E-12 -.130E+02 0.230E+01 0.754E+02 -.587E-02 0.682E-02 -.136E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.95087 2.01250 12.52410 -0.092383 0.022027 -0.027988
2.88020 1.92013 8.39306 -0.126450 0.022721 0.032196
0.96007 1.92013 7.02047 -0.036878 -0.048575 -0.067244
2.88680 1.91439 13.87814 -0.006666 0.000221 -0.019513
0.94958 0.01654 11.19120 -0.000938 -0.018013 0.047748
2.88020 0.00000 9.74976 -0.427338 -0.029364 0.063875
0.96007 0.00000 5.64686 0.035756 0.009547 0.068341
2.08309 0.02578 14.96988 -0.045203 0.028755 -0.076189
0.95321 5.76523 12.58307 -0.112903 -0.015000 -0.013592
2.88020 5.76040 8.39306 -0.046034 -0.008331 0.048483
0.96007 5.76040 7.02047 -0.056734 -0.037910 0.024837
2.94061 5.74932 13.87542 -0.051044 0.016477 0.003375
0.96300 3.89018 11.12707 -0.018999 0.029192 -0.038219
2.88020 3.84027 9.74976 -0.034916 -0.029774 -0.043714
0.96007 3.84027 5.64686 0.078953 0.017727 0.016055
3.89581 3.82114 14.73422 0.115972 0.033719 -0.145250
0.94887 9.62088 12.59016 -0.047856 -0.041841 -0.016217
2.88020 9.60067 8.39306 -0.027335 -0.009421 0.085131
0.96007 9.60067 7.02047 -0.102818 0.093394 0.068480
2.95149 9.64522 13.86159 -0.010662 -0.010581 -0.005545
0.95250 7.68591 11.19250 -0.014115 -0.002836 0.011532
2.88020 7.68054 9.74976 -0.379824 0.054310 0.021068
0.96007 7.68054 5.64686 0.007406 -0.007111 -0.090877
3.97649 7.69609 14.59102 0.029193 -0.017195 -0.012838
0.88594 13.40087 12.55969 0.029547 0.000906 -0.052974
2.88020 13.44094 8.39306 -0.136070 -0.001498 0.057549
0.96007 13.44094 7.02047 -0.096885 0.006172 -0.012983
2.84961 13.46954 13.89534 0.019895 -0.005131 0.008621
0.94380 11.51390 11.15981 -0.012634 -0.008986 -0.009267
2.88020 11.52081 9.74976 -0.152970 0.079920 0.082404
0.96007 11.52081 5.64686 0.101800 -0.022523 -0.015813
3.93327 11.57347 14.69717 0.079976 -0.032564 -0.035214
4.80726 1.83990 12.48479 0.041664 -0.038326 -0.025757
6.72047 1.92013 8.39306 0.129663 0.022375 0.014949
4.80034 1.92013 7.02047 0.003051 -0.018006 0.009358
6.68816 2.01028 13.88838 -0.030459 -0.006473 -0.018246
4.79401 0.00216 11.06489 0.014132 0.016015 -0.054185
6.72047 0.00000 9.74976 0.294738 -0.050914 0.109952
4.80034 0.00000 5.64686 0.025718 -0.003554 -0.022617
7.61609 0.01989 14.71083 -0.067435 -0.012646 -0.083984
4.81048 5.74344 12.36205 0.067639 -0.020562 0.060388
6.72047 5.76040 8.39306 0.049299 0.014427 0.033979
4.80034 5.76040 7.02047 -0.000113 -0.012254 -0.030585
6.57228 5.76813 13.92125 0.052454 0.015789 0.016849
4.79570 3.76556 11.10858 -0.000542 0.058683 -0.050550
6.72047 3.84027 9.74976 -0.001300 -0.022400 0.059082
4.80034 3.84027 5.64686 0.009669 0.013252 -0.008150
6.14598 3.86106 15.28009 0.114829 -0.052465 0.077450
4.81894 9.63675 12.34840 0.128667 0.004212 0.082827
6.72047 9.60067 8.39306 0.010220 -0.035141 0.070155
4.80034 9.60067 7.02047 0.004731 0.009777 -0.013924
6.57531 9.61977 13.92544 0.006060 0.065487 0.001839
4.79925 7.69052 11.06234 0.011494 -0.024588 -0.034793
6.72047 7.68054 9.74976 0.403368 0.093454 0.086764
4.80034 7.68054 5.64686 0.016953 0.015278 0.073034
6.17550 7.69494 15.25678 0.090257 -0.027650 0.035025
4.80028 13.54457 12.51027 0.078986 0.015207 -0.033708
6.72047 13.44094 8.39306 0.148912 0.014067 0.033974
4.80034 13.44094 7.02047 0.008074 0.001088 0.004645
6.69078 13.35751 13.92748 0.035316 0.056881 -0.016654
4.79642 11.61883 11.11877 0.005468 -0.041463 -0.060668
6.72047 11.52081 9.74976 0.171465 0.058749 0.246730
4.80034 11.52081 5.64686 0.002705 -0.005818 -0.025059
6.16846 11.51092 15.34556 0.057944 0.029791 0.010014
8.64231 2.01656 12.51568 0.016409 0.033747 -0.042860
10.56074 1.92013 8.39306 -0.101268 0.017208 -0.039052
8.64061 1.92013 7.02047 -0.003124 -0.058725 -0.053770
10.45509 1.78537 14.01812 0.011985 0.025114 -0.054774
8.64554 0.01469 11.18903 -0.029823 -0.017802 0.093526
10.56074 0.00000 9.74976 -0.368241 0.009695 0.282607
8.64061 0.00000 5.64686 -0.006498 0.007498 0.019647
9.77787 0.11910 15.58081 -0.000790 -0.084217 -0.003926
8.57149 5.77057 12.59821 0.040205 0.019875 0.010309
10.56074 5.76040 8.39306 0.035261 -0.037580 0.023359
8.64061 5.76040 7.02047 0.051803 -0.010027 0.041679
10.62778 5.73718 13.80042 0.041990 -0.051480 -0.100597
8.64254 3.90117 11.13132 0.015567 0.030146 -0.034793
10.56074 3.84027 9.74976 -0.026599 -0.080112 0.153934
8.64061 3.84027 5.64686 -0.032831 -0.004450 0.004640
11.53424 3.75723 14.64815 0.024542 0.007314 -0.135478
8.61538 9.61412 12.65105 -0.126410 -0.018697 -0.042162
10.56074 9.60067 8.39306 0.091930 -0.164072 -0.059311
8.64061 9.60067 7.02047 0.052349 0.081995 0.066372
10.49029 9.67926 14.19006 -0.013038 0.003940 0.090472
8.64342 7.70201 11.21455 -0.009754 -0.046006 -0.047071
10.56074 7.68054 9.74976 -0.509867 0.116380 0.262981
8.64061 7.68054 5.64686 0.008787 -0.008274 -0.093785
11.33887 7.64647 15.01212 -0.072361 0.003328 -0.010641
8.68436 13.40379 12.57254 -0.057849 -0.012469 -0.010330
10.56074 13.44094 8.39306 -0.063410 0.045589 -0.161316
8.64061 13.44094 7.02047 0.028419 0.072022 -0.006305
10.45180 13.68059 14.18062 0.078038 -0.022331 -0.132375
8.66483 11.49868 11.18721 -0.012089 0.017569 -0.052860
10.56074 11.52081 9.74976 -1.085406 0.007414 -0.215080
8.64061 11.52081 5.64686 -0.037739 -0.033076 0.007423
11.11158 11.68055 15.49633 0.115628 -0.108377 0.043125
12.47641 1.82647 12.68025 -0.016489 -0.029689 -0.037550
14.40101 1.92013 8.39306 0.073863 0.048834 -0.069628
12.48088 1.92013 7.02047 0.023263 -0.024723 0.104743
14.46174 1.92535 14.00878 -0.075555 -0.036764 0.006443
12.47843 0.05575 11.07302 0.009255 -0.048530 -0.189250
14.40101 0.00000 9.74976 0.328402 0.023896 0.332198
12.48088 0.00000 5.64686 0.000239 0.046707 -0.109757
15.17782 0.09853 15.34373 0.034413 0.002098 -0.012053
12.49236 5.60007 12.34749 -0.017890 0.034269 -0.024155
14.40101 5.76040 8.39306 -0.047257 -0.008223 0.001927
12.48088 5.76040 7.02047 -0.015343 0.041872 0.037894
14.29798 5.62378 13.85338 -0.066306 0.038117 -0.031125
12.48189 3.66152 11.11389 -0.031019 0.018965 0.044661
14.40101 3.84027 9.74976 0.031302 -0.148499 0.157649
12.48088 3.84027 5.64686 -0.021401 0.029556 -0.102009
13.77899 3.81234 15.29109 0.013732 0.030564 0.006062
12.50129 8.67968 13.05777 -0.072416 -0.309648 0.074358
14.40101 9.60067 8.39306 -0.078054 -0.138417 -0.088212
12.48088 9.60067 7.02047 -0.018020 0.079753 0.074609
14.47537 9.70682 14.17624 -0.060920 -0.069944 0.077113
12.48182 7.50178 11.03958 0.014020 0.142922 -0.107654
14.40101 7.68054 9.74976 0.411885 0.102189 0.208886
12.48088 7.68054 5.64686 0.058668 -0.062038 0.012949
13.67878 7.64006 14.95733 0.158106 -0.047827 -0.030270
12.47208 14.15584 12.98847 0.124691 -0.169211 -0.007784
14.40101 13.44094 8.39306 0.046101 0.081693 -0.188066
12.48088 13.44094 7.02047 0.021391 -0.034631 0.176864
14.47560 13.55750 14.16329 -0.171840 0.088889 -0.160681
12.47615 11.69489 10.87218 0.085792 0.574991 -0.233940
14.40101 11.52081 9.74976 0.961056 -0.021332 -0.211774
12.48088 11.52081 5.64686 -0.001203 -0.042456 -0.129437
13.83666 11.63864 15.56221 -0.239375 -0.032459 -0.111866
12.44536 11.41430 13.26802 0.136624 -0.102766 0.220875
-----------------------------------------------------------------------------------
total drift: 0.023908 -0.002540 0.041564
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -639.6354778121 eV
energy without entropy= -639.6538422765 energy(sigma->0) = -639.64159930
d Force = 0.1213236E+00[ 0.653E-01, 0.177E+00] d Energy = 0.1218605E+00-0.537E-03
d Force = 0.6397799E+02[ 0.640E+02, 0.640E+02] d Ewald = 0.6397895E+02-0.966E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2504: real time 0.2504
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.121860 1 .order -0.121324 -0.177326 -0.065321
(g-gl).g = 0.128E+00 g.g = 0.135E+00 gl.gl = 0.308E+00
g(Force) = 0.135E+00 g(Stress)= 0.000E+00 ortho = 0.180E-03
gamma = 0.41493
trial = 1.31584
opt step = 2.05031 (harmonic = 2.08322) maximal distance =0.06963763
next E = -639.653801 (d E = -0.14018)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1955: real time 0.1955
FEWALD: cpu time 0.0139: real time 0.0139
ORTHCH: cpu time 0.4455: real time 0.4515
LOOP+: cpu time 30.1825: real time 30.3855
----------------------------------------- Iteration 22( 1) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2179
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3502: real time 2.3635
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1242
MIXING: cpu time 0.0065: real time 0.0067
--------------------------------------------
LOOP: cpu time 2.7210: real time 2.7424
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1000682E-01 (-0.2074249E+00)
number of electron 525.9999883 magnetization
augmentation part -22.6467743 magnetization
free energy = -0.639645489142E+03 energy without entropy= -0.639664074957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6545: real time 2.6684
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1234
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0246: real time 3.0456
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.9177473E-02 (-0.1054186E-01)
number of electron 525.9999883 magnetization
augmentation part -22.6500779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9474
0.9474
free energy = -0.639654666615E+03 energy without entropy= -0.639673008673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2178
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6363: real time 2.6503
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1159: real time 0.1230
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.0066: real time 3.0277
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.1314138E-03 (-0.7007833E-03)
number of electron 525.9999883 magnetization
augmentation part -22.6510782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8775
0.8775 0.8775
free energy = -0.639654535201E+03 energy without entropy= -0.639671049313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2178
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6750: real time 2.6891
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1245
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0462: real time 3.0684
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.9182985E-04 (-0.3575784E-03)
number of electron 525.9999883 magnetization
augmentation part -22.6509984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9372
1.2344 1.2344 0.3430
free energy = -0.639654443371E+03 energy without entropy= -0.639672788056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6205: real time 2.6336
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1167: real time 0.1241
MIXING: cpu time 0.0081: real time 0.0081
--------------------------------------------
LOOP: cpu time 2.9923: real time 3.0128
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.2163850E-03 (-0.1564542E-03)
number of electron 525.9999883 magnetization
augmentation part -22.6509720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0604
2.0393 1.0959 0.8122 0.2944
free energy = -0.639654226986E+03 energy without entropy= -0.639672348114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
POTLOK: cpu time 0.2186: real time 0.2185
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7098: real time 2.7231
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1247
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0826: real time 3.1041
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1274340E-04 (-0.6583224E-04)
number of electron 525.9999883 magnetization
augmentation part -22.6511403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0197
2.3298 1.0118 1.0118 0.4545 0.2907
free energy = -0.639654239729E+03 energy without entropy= -0.639670681166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
POTLOK: cpu time 0.2161: real time 0.2160
SETDIJ: cpu time 0.0283: real time 0.0283
EDDAV: cpu time 2.6914: real time 2.7055
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1244
MIXING: cpu time 0.0091: real time 0.0091
--------------------------------------------
LOOP: cpu time 3.0622: real time 3.0842
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2955618E-04 (-0.2461172E-04)
number of electron 525.9999883 magnetization
augmentation part -22.6509998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0108
2.4941 1.0782 1.0782 0.7503 0.2958 0.3684
free energy = -0.639654210173E+03 energy without entropy= -0.639671983485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
POTLOK: cpu time 0.2205: real time 0.2205
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 2.0937: real time 2.1069
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.3438: real time 2.3573
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1933920E-05 (-0.6705146E-05)
number of electron 525.9999883 magnetization
augmentation part -22.6509998 magnetization
free energy = -0.639654212107E+03 energy without entropy= -0.639671845555E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5333 2 -88.2754 3 -87.9917 4 -88.6230 5 -88.5696
6 -88.2935 7 -88.3548 8 -88.7729 9 -88.7655 10 -88.2890
11 -87.9875 12 -88.6933 13 -88.3598 14 -88.2640 15 -88.3231
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21 -88.6462 22 -88.3288 23 -88.3111 24 -89.1038 25 -88.6784
26 -88.2888 27 -88.0126 28 -88.7140 29 -88.5418 30 -88.3602
31 -88.3241 32 -89.0737 33 -88.4500 34 -88.2619 35 -88.0011
36 -88.4840 37 -88.1730 38 -88.3125 39 -88.3152 40 -88.9507
41 -88.4530 42 -88.2794 43 -88.0144 44 -88.4931 45 -88.3285
46 -88.2711 47 -88.3048 48 -88.1921 49 -88.4609 50 -88.2894
51 -88.0207 52 -88.5190 53 -88.2399 54 -88.3093 55 -88.3860
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61 -88.3828 62 -88.3677 63 -88.3338 64 -88.2011 65 -88.5060
66 -88.3063 67 -87.9700 68 -88.6449 69 -88.5748 70 -88.4098
71 -88.3198 72 -88.2282 73 -88.6586 74 -88.3091 75 -87.9804
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106 -88.3293 107 -87.9994 108 -88.6603 109 -88.4018 110 -88.3289
111 -88.3178 112 -88.2164 113 -89.1697 114 -88.3978 115 -88.0382
116 -89.4130 117 -88.4703 118 -88.4253 119 -88.3728 120 -89.0153
121 -88.9015 122 -88.3828 123 -88.0499 124 -88.8492 125 -89.0484
126 -88.5269 127 -88.3163 128 -89.0770 129-106.7952
E-fermi : 0.6537 XC(G=0): -5.7857 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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233 -0.1731 2.00000
234 -0.1612 2.00000
235 -0.0858 2.00000
236 -0.0691 2.00000
237 -0.0041 2.00003
238 0.0021 2.00004
239 0.0217 2.00007
240 0.0558 2.00020
241 0.0711 2.00030
242 0.0963 2.00058
243 0.1127 2.00088
244 0.1329 2.00144
245 0.1478 2.00203
246 0.2036 2.00655
247 0.2132 2.00787
248 0.2383 2.01237
249 0.3629 2.05929
250 0.3756 2.06420
251 0.3851 2.06725
252 0.4008 2.07045
253 0.4204 2.06979
254 0.4623 2.04015
255 0.5023 1.95665
256 0.5077 1.93999
257 0.5151 1.91494
258 0.5307 1.85325
259 0.5329 1.84365
260 0.5416 1.80304
261 0.5498 1.76136
262 0.5751 1.61174
263 0.5889 1.51831
264 0.6222 1.26326
265 0.7665 0.19359
266 0.8028 0.05063
267 0.8377 -0.02938
268 0.9488 -0.05748
269 1.0227 -0.02555
270 1.1820 -0.00120
271 1.2503 -0.00021
272 1.2904 -0.00006
273 1.3431 -0.00001
274 1.3585 -0.00001
275 1.3963 -0.00000
276 1.4129 -0.00000
277 1.4528 -0.00000
278 1.4897 -0.00000
279 1.4994 -0.00000
280 1.5036 -0.00000
281 1.5498 -0.00000
282 1.6056 -0.00000
283 1.6599 -0.00000
284 1.7454 -0.00000
285 1.8048 -0.00000
286 2.0008 -0.00000
287 2.0494 -0.00000
288 2.0615 -0.00000
289 2.1135 -0.00000
290 2.2016 -0.00000
291 2.2163 -0.00000
292 2.2475 -0.00000
293 2.2668 -0.00000
294 2.2791 -0.00000
295 2.3377 -0.00000
296 2.3784 -0.00000
297 2.4372 -0.00000
298 2.4632 -0.00000
299 2.5100 -0.00000
300 2.5135 -0.00000
301 2.5622 -0.00000
302 2.6446 -0.00000
303 2.6628 -0.00000
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305 2.7063 -0.00000
306 2.7544 -0.00000
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310 2.8528 -0.00000
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312 2.8943 -0.00000
313 2.9586 -0.00000
314 2.9804 -0.00000
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316 3.0613 -0.00000
317 3.0705 -0.00000
318 3.0772 -0.00000
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321 3.1202 -0.00000
322 3.1530 -0.00000
323 3.1611 -0.00000
324 3.1835 -0.00000
325 3.2272 -0.00000
326 3.2590 -0.00000
327 3.2670 -0.00000
328 3.2949 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.033 26.558 -0.002 -0.000 0.001 -0.004 -0.000 0.002
26.558 37.063 -0.003 -0.000 0.001 -0.005 -0.000 0.002
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0.002 0.002 -0.000 0.000 7.961 -0.000 0.001 14.855
total augmentation occupancy for first ion, spin component: 1
5.825 -2.234 0.026 0.004 0.065 -0.006 -0.009 -0.021
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0.026 0.006 3.290 -0.106 0.011 -0.790 0.031 -0.002
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1235
FORLOC: cpu time 0.2393: real time 0.2393
FORNL : cpu time 0.4221: real time 0.4244
STRESS: cpu time 1.2795: real time 1.2848
FORCOR: cpu time 0.4585: real time 0.4584
FORHAR: cpu time 0.2792: real time 0.2792
MIXING: cpu time 0.0097: real time 0.0097
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 36695.12708 37918.70857-47082.11138 1.72221 -37.99789 65.71337
Hartree 40305.80452 40879.21784-39036.12488 0.63442 -13.80636 18.53540
E(xc) -1668.53079 -1669.63993 -1668.67898 0.00493 0.19712 -0.35446
Local -83549.99182-85432.84461 79568.82076 -1.91563 54.26382 -91.80828
n-local 5044.83547 5137.73561 5021.54372 -0.00731 -4.26816 11.79957
augment -575.48741 -591.53550 -579.18413 0.02944 0.69021 -1.17755
Kinetic 3594.81324 3670.97242 3640.95552 -0.43687 -1.74978 -2.20247
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -29.7779201 36.2661755 -11.1275848 0.0311882 -2.6710452 0.5055690
in kB -9.6918607 11.8036022 -3.6217104 0.0101509 -0.8693488 0.1645482
external PRESSURE = -0.5033230 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.553E+01 -.125E+02 -.133E+03 0.530E+01 0.132E+02 0.133E+03 0.122E+00 -.667E+00 0.455E-01 -.185E-03 -.270E-03 -.172E-02
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.94936 2.01136 12.52360 -0.105636 0.041340 0.032121
2.88020 1.92013 8.39306 -0.122330 0.023422 0.035070
0.96007 1.92013 7.02047 -0.037306 -0.048286 -0.068850
2.88847 1.91676 13.88007 -0.046638 -0.026259 -0.037630
0.95057 0.01839 11.19363 -0.012915 -0.038123 0.020087
2.88020 0.00000 9.74976 -0.436953 -0.029553 0.060049
0.96007 0.00000 5.64686 0.038722 0.009308 0.070386
2.08325 0.02410 14.97027 -0.031685 0.070595 -0.091317
0.94958 5.76621 12.58330 -0.103116 -0.026530 -0.002188
2.88020 5.76040 8.39306 -0.044420 -0.009823 0.050018
0.96007 5.76040 7.02047 -0.057355 -0.037011 0.026159
2.94047 5.75214 13.88006 -0.083047 0.008219 -0.025273
0.96381 3.88853 11.12561 -0.029892 0.049932 -0.014613
2.88020 3.84027 9.74976 -0.018391 -0.029555 -0.037210
0.96007 3.84027 5.64686 0.079097 0.018610 0.015028
3.90453 3.82307 14.72573 0.133849 0.043801 -0.119292
0.94659 9.61937 12.59283 -0.014338 -0.029396 -0.014035
2.88020 9.60067 8.39306 -0.023909 -0.008344 0.086926
0.96007 9.60067 7.02047 -0.101462 0.095261 0.068959
2.95313 9.64357 13.86496 -0.016215 -0.008306 -0.027557
0.95362 7.68588 11.18883 -0.028581 -0.002690 0.056132
2.88020 7.68054 9.74976 -0.366100 0.055594 0.011277
0.96007 7.68054 5.64686 0.007007 -0.007064 -0.092550
3.98570 7.69556 14.58979 -0.007406 -0.000994 -0.011169
0.88675 13.40221 12.55924 0.055949 -0.001965 0.005181
2.88020 13.44094 8.39306 -0.137071 -0.000828 0.059544
0.96007 13.44094 7.02047 -0.096841 0.007435 -0.017385
2.85556 13.46978 13.90166 -0.034015 -0.028917 -0.041622
0.94521 11.51538 11.16066 -0.028988 -0.031284 -0.009484
2.88020 11.52081 9.74976 -0.141314 0.077621 0.098940
0.96007 11.52081 5.64686 0.102253 -0.022274 -0.014548
3.94343 11.57187 14.69342 0.028733 -0.046436 -0.032914
4.80564 1.84238 12.48176 0.050450 -0.103549 0.005942
6.72047 1.92013 8.39306 0.127267 0.021530 0.019965
4.80034 1.92013 7.02047 0.003589 -0.020410 0.005483
6.68371 2.01339 13.89020 0.009241 -0.033046 -0.026649
4.79368 -0.00032 11.06370 0.020925 0.051863 -0.042618
6.72047 0.00000 9.74976 0.316933 -0.053216 0.123735
4.80034 0.00000 5.64686 0.025228 -0.002453 -0.019494
7.62109 0.01814 14.70487 -0.110594 0.025294 -0.079963
4.81097 5.74217 12.36424 0.079354 -0.002526 0.092520
6.72047 5.76040 8.39306 0.048520 0.012750 0.035441
4.80034 5.76040 7.02047 0.000699 -0.010027 -0.032587
6.57182 5.76820 13.92818 0.067134 0.021044 -0.004932
4.79507 3.76602 11.11325 0.007469 0.075976 -0.120163
6.72047 3.84027 9.74976 -0.017796 -0.022551 0.072048
4.80034 3.84027 5.64686 0.010052 0.013038 -0.006711
6.15306 3.86089 15.29434 0.088582 -0.050958 0.055266
4.82125 9.63867 12.34901 0.133032 -0.038791 0.128076
6.72047 9.60067 8.39306 0.009014 -0.034074 0.073294
4.80034 9.60067 7.02047 0.004589 0.008585 -0.016286
6.57546 9.61965 13.93492 0.000454 0.076038 -0.058144
4.79876 7.68872 11.06372 0.022090 -0.000972 -0.033186
6.72047 7.68054 9.74976 0.399870 0.091264 0.090788
4.80034 7.68054 5.64686 0.016407 0.014614 0.074309
6.17725 7.69706 15.26818 0.116014 -0.059988 0.030406
4.79869 13.54283 12.50768 0.107516 0.053438 0.024238
6.72047 13.44094 8.39306 0.149989 0.013185 0.038033
4.80034 13.44094 7.02047 0.008153 0.000687 0.000127
6.68775 13.35585 13.93184 0.037213 0.055231 -0.035023
4.79511 11.61952 11.12398 0.022251 -0.061717 -0.144673
6.72047 11.52081 9.74976 0.171055 0.062676 0.283366
4.80034 11.52081 5.64686 0.003111 -0.003919 -0.020639
6.16960 11.51094 15.35728 0.092517 0.035093 -0.004485
8.64108 2.01684 12.51763 0.027236 0.047594 -0.022950
10.56074 1.92013 8.39306 -0.097376 0.019813 -0.032505
8.64061 1.92013 7.02047 -0.002926 -0.055447 -0.054853
10.45292 1.77729 14.02620 0.014671 0.109462 -0.102534
8.64686 0.01442 11.19484 -0.050686 -0.005251 0.047399
10.56074 0.00000 9.74976 -0.391341 0.001312 0.280950
8.64061 0.00000 5.64686 -0.008480 0.005810 0.021077
9.77560 0.11971 15.59178 0.016037 -0.147836 -0.025042
8.57277 5.77420 12.59970 0.054081 -0.021962 0.020171
10.56074 5.76040 8.39306 0.039964 -0.040273 0.030989
8.64061 5.76040 7.02047 0.052162 -0.010701 0.043201
10.63577 5.74293 13.80105 -0.043194 -0.070730 -0.153483
8.64369 3.90061 11.12815 0.003370 0.050275 0.023114
10.56074 3.84027 9.74976 0.013893 -0.085373 0.168955
8.64061 3.84027 5.64686 -0.032104 -0.004298 0.003305
11.53485 3.75958 14.64089 0.074550 -0.068749 -0.109945
8.61274 9.61222 12.65010 -0.119042 0.000284 0.008742
10.56074 9.60067 8.39306 0.094593 -0.157340 -0.043506
8.64061 9.60067 7.02047 0.050300 0.082806 0.066386
10.48283 9.67363 14.20333 0.044417 0.036286 0.007442
8.64514 7.70205 11.21275 -0.032456 -0.047149 -0.035311
10.56074 7.68054 9.74976 -0.482064 0.120412 0.264478
8.64061 7.68054 5.64686 0.006616 -0.007766 -0.094772
11.33602 7.64430 15.02383 -0.062821 0.016025 -0.020107
8.68173 13.40576 12.57569 -0.030337 -0.042432 0.014517
10.56074 13.44094 8.39306 -0.072031 0.033095 -0.151225
8.64061 13.44094 7.02047 0.026949 0.074206 -0.011595
10.45598 13.67952 14.18181 0.005954 -0.013316 -0.080216
8.66762 11.50021 11.19052 -0.041886 0.013566 -0.074243
10.56074 11.52081 9.74976 -0.913725 0.025624 -0.119144
8.64061 11.52081 5.64686 -0.036295 -0.032234 0.008038
11.12467 11.67504 15.49410 0.078790 -0.082294 0.007247
12.47089 1.80894 12.68317 0.005472 0.029754 -0.058526
14.40101 1.92013 8.39306 0.065746 0.052714 -0.063211
12.48088 1.92013 7.02047 0.023080 -0.026994 0.100580
14.45693 1.92556 14.01598 -0.046409 -0.035170 -0.025943
12.47800 0.04182 11.06962 0.013112 0.001202 -0.143461
14.40101 0.00000 9.74976 0.350778 0.016548 0.331233
12.48088 0.00000 5.64686 0.001672 0.045923 -0.105254
15.18141 0.10053 15.35434 0.007712 -0.005998 -0.034961
12.49251 5.61459 12.33989 -0.041640 -0.063764 0.003979
14.40101 5.76040 8.39306 -0.056482 -0.010978 0.009388
12.48088 5.76040 7.02047 -0.015507 0.040294 0.034566
14.28800 5.62213 13.85113 0.001372 0.026618 0.013533
12.47949 3.66243 11.12579 -0.016657 -0.004530 -0.002555
14.40101 3.84027 9.74976 -0.016263 -0.159162 0.199013
12.48088 3.84027 5.64686 -0.022340 0.031353 -0.098267
13.78164 3.81319 15.30545 -0.029213 0.045306 -0.051843
12.49303 8.66998 13.05934 -0.024086 -0.186268 0.297693
14.40101 9.60067 8.39306 -0.083166 -0.137801 -0.080114
12.48088 9.60067 7.02047 -0.019991 0.077056 0.070433
14.48093 9.70123 14.19076 -0.158934 -0.057093 0.030788
12.48340 7.51668 11.04507 -0.010339 0.100099 -0.254798
14.40101 7.68054 9.74976 0.415352 0.114326 0.204885
12.48088 7.68054 5.64686 0.059900 -0.059470 0.013744
13.67606 7.63656 14.96778 0.166145 -0.045820 -0.089937
12.47020 14.14862 12.99148 0.163225 -0.114589 -0.066876
14.40101 13.44094 8.39306 0.053076 0.075753 -0.183770
12.48088 13.44094 7.02047 0.019908 -0.031121 0.172518
14.47634 13.56153 14.16728 -0.164381 0.069392 -0.147701
12.48425 11.71984 10.89033 -0.060172 0.645800 -0.618031
14.40101 11.52081 9.74976 0.948723 -0.013882 -0.182139
12.48088 11.52081 5.64686 -0.001657 -0.042160 -0.126487
13.81689 11.63772 15.56202 -0.161771 -0.027569 -0.142574
12.45000 11.41141 13.25640 0.106905 -0.294801 0.563798
-----------------------------------------------------------------------------------
total drift: 0.019830 -0.001256 0.046053
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -639.6542121071 eV
energy without entropy= -639.6718455545 energy(sigma->0) = -639.66008992
d Force = 0.1848058E-01[ 0.501E-03, 0.365E-01] d Energy = 0.1873430E-01-0.254E-03
d Force = 0.3570260E+02[ 0.357E+02, 0.357E+02] d Ewald = 0.3570275E+02-0.147E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2512: real time 0.2511
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1978: real time 0.1979
FEWALD: cpu time 0.0139: real time 0.0139
ORTHCH: cpu time 0.4412: real time 0.4455
LOOP+: cpu time 27.0328: real time 27.2147
----------------------------------------- Iteration 23( 1) ---------------------------------------
POTLOK: cpu time 0.2196: real time 0.2195
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3459: real time 2.3595
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1231
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.7188: real time 2.7388
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.5768569E-01 (-0.1133925E+01)
number of electron 526.0000002 magnetization
augmentation part -22.6572425 magnetization
free energy = -0.639711895863E+03 energy without entropy= -0.639733765007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
POTLOK: cpu time 0.2184: real time 0.2184
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6470: real time 2.6611
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1238
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0178: real time 3.0395
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4720165E-01 (-0.5055020E-01)
number of electron 526.0000003 magnetization
augmentation part -22.6540391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8533
0.8533
free energy = -0.639759097517E+03 energy without entropy= -0.639765781668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
POTLOK: cpu time 0.2169: real time 0.2168
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7494: real time 2.7633
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1239
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.1192: real time 3.1405
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.2578832E-03 (-0.3941437E-02)
number of electron 526.0000001 magnetization
augmentation part -22.6520137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6610
0.8266 0.4954
free energy = -0.639758839634E+03 energy without entropy= -0.639785150341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6972: real time 2.7124
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1236
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0677: real time 3.0899
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.3147760E-02 (-0.1074272E-02)
number of electron 526.0000002 magnetization
augmentation part -22.6537397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9527
1.2474 1.2474 0.3633
free energy = -0.639755691874E+03 energy without entropy= -0.639770400990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.7859: real time 2.7995
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1237
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.1570: real time 3.1779
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.8740271E-03 (-0.8654586E-03)
number of electron 526.0000002 magnetization
augmentation part -22.6545892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9024
1.4229 1.4229 0.4672 0.2968
free energy = -0.639756565901E+03 energy without entropy= -0.639770402808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
POTLOK: cpu time 0.2182: real time 0.2181
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7295: real time 2.7436
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1234
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 3.1019: real time 3.1228
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1001223E-02 (-0.4615149E-03)
number of electron 526.0000002 magnetization
augmentation part -22.6544920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0494
2.0956 1.4786 1.0186 0.3627 0.2915
free energy = -0.639755564678E+03 energy without entropy= -0.639771999301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5844: real time 2.5982
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1245
MIXING: cpu time 0.0089: real time 0.0089
--------------------------------------------
LOOP: cpu time 2.9570: real time 2.9786
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.7723382E-04 (-0.7061359E-04)
number of electron 526.0000002 magnetization
augmentation part -22.6545605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0267
2.4235 1.2569 1.2263 0.5872 0.3757 0.2905
free energy = -0.639755641912E+03 energy without entropy= -0.639771428095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0284: real time 0.0286
EDDAV: cpu time 2.6565: real time 2.6708
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1239
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 3.0293: real time 3.0511
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.3173319E-04 (-0.2417560E-04)
number of electron 526.0000002 magnetization
augmentation part -22.6546715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0159
2.5941 1.2878 1.2878 0.8273 0.2906 0.3760 0.4478
free energy = -0.639755610179E+03 energy without entropy= -0.639771444775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.0472: real time 2.0608
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.2941: real time 2.3080
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2555695E-05 (-0.6063345E-05)
number of electron 526.0000002 magnetization
augmentation part -22.6546715 magnetization
free energy = -0.639755612734E+03 energy without entropy= -0.639771223530E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5333 2 -88.2758 3 -87.9901 4 -88.6236 5 -88.5721
6 -88.2960 7 -88.3526 8 -88.7964 9 -88.7709 10 -88.2885
11 -87.9865 12 -88.7001 13 -88.3576 14 -88.2645 15 -88.3183
16 -89.0264 17 -89.0211 18 -88.3078 19 -88.0141 20 -88.7250
21 -88.6518 22 -88.3358 23 -88.3096 24 -89.1166 25 -88.6908
26 -88.2903 27 -88.0083 28 -88.7211 29 -88.5499 30 -88.3629
31 -88.3206 32 -89.0944 33 -88.4493 34 -88.2599 35 -87.9993
36 -88.4797 37 -88.1772 38 -88.3109 39 -88.3104 40 -88.9559
41 -88.4627 42 -88.2758 43 -88.0114 44 -88.4955 45 -88.3330
46 -88.2675 47 -88.3034 48 -88.1945 49 -88.4671 50 -88.2881
51 -88.0198 52 -88.5184 53 -88.2486 54 -88.3095 55 -88.3809
56 -88.0879 57 -88.5406 58 -88.2689 59 -88.0137 60 -88.5670
61 -88.3868 62 -88.3644 63 -88.3326 64 -88.2112 65 -88.4999
66 -88.3064 67 -87.9664 68 -88.6345 69 -88.5772 70 -88.4124
71 -88.3147 72 -88.2395 73 -88.6493 74 -88.3085 75 -87.9772
76 -88.6913 77 -88.3637 78 -88.3176 79 -88.3047 80 -88.9527
81 -88.8527 82 -88.3926 83 -88.0159 84 -89.4350 85 -88.5736
86 -88.4157 87 -88.3107 88 -89.0797 89 -88.6347 90 -88.3783
91 -87.9919 92 -88.8676 93 -88.5442 94 -88.5085 95 -88.3398
96 -89.0855 97 -88.7671 98 -88.2987 99 -88.0061 100 -88.6083
101 -88.5771 102 -88.4042 103 -88.3287 104 -88.3293 105 -88.3565
106 -88.3317 107 -87.9971 108 -88.6547 109 -88.4152 110 -88.3273
111 -88.3162 112 -88.2079 113 -89.1923 114 -88.3998 115 -88.0372
116 -89.4377 117 -88.4907 118 -88.4334 119 -88.3700 120 -89.0258
121 -88.9382 122 -88.3791 123 -88.0484 124 -88.8705 125 -89.0632
126 -88.5238 127 -88.3139 128 -89.0765 129-106.7756
E-fermi : 0.6560 XC(G=0): -5.7845 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.2742 2.00000
2 -21.2442 2.00000
3 -21.2356 2.00000
4 -21.2123 2.00000
5 -21.1784 2.00000
6 -11.6616 2.00000
7 -11.0135 2.00000
8 -10.8333 2.00000
9 -10.6994 2.00000
10 -10.4878 2.00000
11 -10.4312 2.00000
12 -10.3861 2.00000
13 -10.2942 2.00000
14 -10.0530 2.00000
15 -10.0006 2.00000
16 -9.9822 2.00000
17 -9.9220 2.00000
18 -9.8378 2.00000
19 -9.7334 2.00000
20 -9.5818 2.00000
21 -9.5414 2.00000
22 -9.3606 2.00000
23 -9.3481 2.00000
24 -9.2672 2.00000
25 -9.2620 2.00000
26 -9.2157 2.00000
27 -9.1667 2.00000
28 -8.9979 2.00000
29 -8.9932 2.00000
30 -8.9501 2.00000
31 -8.8941 2.00000
32 -8.8845 2.00000
33 -8.8092 2.00000
34 -8.7670 2.00000
35 -8.7524 2.00000
36 -8.7200 2.00000
37 -8.6452 2.00000
38 -8.5996 2.00000
39 -8.5592 2.00000
40 -8.5057 2.00000
41 -8.4601 2.00000
42 -8.4292 2.00000
43 -8.4041 2.00000
44 -8.3930 2.00000
45 -8.3527 2.00000
46 -8.3383 2.00000
47 -8.3101 2.00000
48 -8.2236 2.00000
49 -8.2082 2.00000
50 -8.2038 2.00000
51 -8.1448 2.00000
52 -8.0937 2.00000
53 -7.9383 2.00000
54 -7.8588 2.00000
55 -7.7969 2.00000
56 -7.7925 2.00000
57 -7.7341 2.00000
58 -7.6971 2.00000
59 -7.5982 2.00000
60 -7.4584 2.00000
61 -7.3064 2.00000
62 -7.2933 2.00000
63 -7.2129 2.00000
64 -7.1649 2.00000
65 -7.1151 2.00000
66 -7.0634 2.00000
67 -7.0403 2.00000
68 -6.9621 2.00000
69 -6.8417 2.00000
70 -6.7840 2.00000
71 -6.6182 2.00000
72 -6.5992 2.00000
73 -6.5927 2.00000
74 -6.4712 2.00000
75 -6.4140 2.00000
76 -6.2711 2.00000
77 -6.2231 2.00000
78 -6.2067 2.00000
79 -6.1744 2.00000
80 -6.1506 2.00000
81 -6.1254 2.00000
82 -6.0077 2.00000
83 -5.9144 2.00000
84 -5.9092 2.00000
85 -5.8794 2.00000
86 -5.7715 2.00000
87 -5.7484 2.00000
88 -5.7174 2.00000
89 -5.7072 2.00000
90 -5.6963 2.00000
91 -5.6729 2.00000
92 -5.6450 2.00000
93 -5.6114 2.00000
94 -5.5611 2.00000
95 -5.5310 2.00000
96 -5.5195 2.00000
97 -5.4980 2.00000
98 -5.4551 2.00000
99 -5.3768 2.00000
100 -5.2923 2.00000
101 -5.2571 2.00000
102 -5.2490 2.00000
103 -5.1958 2.00000
104 -5.0836 2.00000
105 -4.9774 2.00000
106 -4.9141 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1157: real time 0.1229
FORLOC: cpu time 0.2398: real time 0.2398
FORNL : cpu time 0.4155: real time 0.4189
STRESS: cpu time 1.2793: real time 1.2838
FORCOR: cpu time 0.4580: real time 0.4579
FORHAR: cpu time 0.2798: real time 0.2797
MIXING: cpu time 0.0099: real time 0.0099
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 36634.88023 37865.91691-47020.94599 1.45096 -41.59781 68.57214
Hartree 40244.35614 40828.12793-38975.38851 1.31623 -18.40991 18.31928
E(xc) -1668.36409 -1669.40776 -1668.48013 0.01269 0.17231 -0.36376
Local -83427.64111-85328.07199 79446.89373 -2.29421 62.53175 -94.66140
n-local 5045.17548 5136.21832 5020.54148 -0.28421 -3.62960 12.38544
augment -575.78867 -591.61602 -579.13704 0.05937 0.62570 -1.26651
Kinetic 3594.26135 3669.90558 3640.09030 -0.36743 -2.02706 -2.50576
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -29.4689043 34.7247410 -12.7743792 -0.1065811 -2.3346177 0.4794408
in kB -9.5912849 11.3019093 -4.1576948 -0.0346891 -0.7598512 0.1560443
external PRESSURE = -0.8156901 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
0.123E+02 -.185E+01 -.746E+02 -.227E-12 0.199E-12 0.909E-12 -.123E+02 0.185E+01 0.746E+02 -.407E-02 0.624E-02 0.147E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.93966 2.01259 12.52512 -0.073493 0.048699 0.062102
2.88020 1.92013 8.39306 -0.122938 0.021275 0.038175
0.96007 1.92013 7.02047 -0.036999 -0.043830 -0.065669
2.88765 1.91841 13.88028 -0.030668 0.040061 -0.088845
0.95112 0.01844 11.19865 -0.027235 -0.014014 -0.021481
2.88020 0.00000 9.74976 -0.462519 -0.029598 0.056713
0.96007 0.00000 5.64686 0.046147 0.010654 0.068872
2.08125 0.02659 14.96440 0.008029 0.035777 -0.097529
0.93692 5.76579 12.58350 -0.036082 -0.021975 -0.000227
2.88020 5.76040 8.39306 -0.047007 -0.012749 0.050322
0.96007 5.76040 7.02047 -0.059282 -0.033929 0.035005
2.93439 5.75690 13.88514 -0.074670 -0.000193 -0.046643
0.96290 3.88961 11.12240 -0.029649 0.030977 0.026813
2.88020 3.84027 9.74976 -0.022794 -0.018597 -0.041536
0.96007 3.84027 5.64686 0.078325 0.017716 0.005762
3.92690 3.82903 14.70474 0.103124 0.019450 -0.085519
0.94219 9.61506 12.59579 -0.007263 0.022712 0.020248
2.88020 9.60067 8.39306 -0.025795 -0.005915 0.086899
0.96007 9.60067 7.02047 -0.100921 0.102748 0.076405
2.95442 9.64053 13.86800 -0.008632 -0.012381 -0.045496
0.95326 7.68563 11.18736 -0.040101 -0.019300 0.083825
2.88020 7.68054 9.74976 -0.358027 0.057874 0.014330
0.96007 7.68054 5.64686 0.005425 -0.007887 -0.097861
3.99882 7.69470 14.58717 -0.013204 -0.001413 0.003101
0.89189 13.40405 12.55894 0.021241 -0.035999 0.075230
2.88020 13.44094 8.39306 -0.141777 0.003237 0.062396
0.96007 13.44094 7.02047 -0.097033 0.005779 -0.023265
2.86196 13.46808 13.90809 -0.031376 -0.041240 -0.078975
0.94525 11.51536 11.16124 -0.035254 -0.043085 0.015512
2.88020 11.52081 9.74976 -0.153048 0.063121 0.096712
0.96007 11.52081 5.64686 0.100570 -0.019843 -0.019851
3.96051 11.56622 14.68553 -0.033846 -0.026041 -0.024010
4.80680 1.83874 12.47769 0.006197 -0.054184 0.000633
6.72047 1.92013 8.39306 0.127475 0.021108 0.023464
4.80034 1.92013 7.02047 0.002744 -0.019943 0.003556
6.67777 2.01565 13.89103 0.061636 -0.006664 -0.036865
4.79468 -0.00033 11.05894 0.019664 0.034727 -0.008461
6.72047 0.00000 9.74976 0.365017 -0.055823 0.127545
4.80034 0.00000 5.64686 0.024451 -0.001697 -0.016385
7.62069 0.01734 14.69041 -0.052134 0.058892 -0.014270
4.81730 5.74010 12.37401 0.047460 0.038738 0.051639
6.72047 5.76040 8.39306 0.047625 0.010307 0.031364
4.80034 5.76040 7.02047 0.000225 -0.006946 -0.031427
6.57587 5.76979 13.93810 0.102865 -0.024034 -0.000305
4.79467 3.77207 11.11169 0.018071 0.018241 -0.074372
6.72047 3.84027 9.74976 -0.009787 -0.014932 0.069091
4.80034 3.84027 5.64686 0.010318 0.012134 -0.007207
6.16980 3.85704 15.31934 0.048472 -0.019085 0.002616
4.83404 9.63879 12.35896 0.027131 -0.069977 0.020135
6.72047 9.60067 8.39306 0.011419 -0.030952 0.071474
4.80034 9.60067 7.02047 0.004270 0.005211 -0.016058
6.57571 9.62483 13.94484 0.035545 0.022074 -0.005664
4.79958 7.68598 11.06343 0.026608 0.026912 0.047982
6.72047 7.68054 9.74976 0.395085 0.081049 0.069758
4.80034 7.68054 5.64686 0.017674 0.013060 0.069024
6.18802 7.69596 15.28723 0.083897 -0.024730 -0.003098
4.80391 13.54402 12.50554 0.062570 0.031281 0.015973
6.72047 13.44094 8.39306 0.152635 0.014224 0.038349
4.80034 13.44094 7.02047 0.008221 0.000349 -0.007367
6.68588 13.35729 13.93584 0.018545 -0.000828 -0.034287
4.79474 11.61619 11.12150 0.040863 -0.056272 -0.081935
6.72047 11.52081 9.74976 0.185324 0.061098 0.275404
4.80034 11.52081 5.64686 0.001611 -0.001548 -0.016638
6.17782 11.51344 15.37433 0.104094 0.052014 -0.020419
8.64116 2.02062 12.51889 0.009650 0.041898 -0.001935
10.56074 1.92013 8.39306 -0.091667 0.025356 -0.025616
8.64061 1.92013 7.02047 0.000264 -0.050352 -0.055284
10.45074 1.77305 14.03095 -0.009073 0.073497 -0.090766
8.64525 0.01365 11.20680 -0.036116 0.018634 -0.040702
10.56074 0.00000 9.74976 -0.487084 -0.009793 0.271499
8.64061 0.00000 5.64686 -0.016467 0.005098 0.022157
9.77337 0.11019 15.60626 0.009096 -0.118296 -0.120735
8.57848 5.77804 12.60334 0.006408 -0.059516 -0.012074
10.56074 5.76040 8.39306 0.047884 -0.047980 0.030406
8.64061 5.76040 7.02047 0.058771 -0.005371 0.046098
10.64455 5.74645 13.79116 -0.093119 -0.065139 -0.110937
8.64562 3.90333 11.12509 -0.020174 0.056125 0.071650
10.56074 3.84027 9.74976 0.061333 -0.090259 0.191469
8.64061 3.84027 5.64686 -0.036749 -0.006464 -0.001090
11.54101 3.75820 14.62239 0.106396 -0.081492 -0.068064
8.60042 9.60942 12.64931 -0.016068 0.032039 0.022978
10.56074 9.60067 8.39306 0.095978 -0.153850 -0.043479
8.64061 9.60067 7.02047 0.050591 0.089772 0.068355
10.47492 9.66784 14.22352 0.001014 0.051693 -0.090515
8.64541 7.69878 11.20760 -0.040700 -0.015974 0.024834
10.56074 7.68054 9.74976 -0.516126 0.144851 0.220630
8.64061 7.68054 5.64686 0.003610 -0.008426 -0.093673
11.32737 7.64222 15.03976 0.007001 -0.069403 0.019679
8.67570 13.40569 12.58138 0.029289 -0.072507 0.009754
10.56074 13.44094 8.39306 -0.092129 0.022060 -0.162233
8.64061 13.44094 7.02047 0.027417 0.074255 -0.022703
10.46260 13.67698 14.17792 -0.027098 -0.052134 -0.015913
8.66881 11.50342 11.19018 -0.062304 -0.013609 -0.045477
10.56074 11.52081 9.74976 -0.860766 0.024585 -0.088152
8.64061 11.52081 5.64686 -0.035791 -0.030254 0.006025
11.14961 11.66106 15.49131 -0.154248 0.040311 0.147087
12.46311 1.78506 12.68337 0.025561 0.090621 -0.051336
14.40101 1.92013 8.39306 0.058550 0.057697 -0.057591
12.48088 1.92013 7.02047 0.025354 -0.030417 0.105247
14.44653 1.92339 14.02482 -0.015433 -0.020120 -0.047761
12.47830 0.02128 11.05446 0.015762 -0.002982 0.043960
14.40101 0.00000 9.74976 0.427926 0.009742 0.297745
12.48088 0.00000 5.64686 0.003542 0.045969 -0.107784
15.18727 0.10307 15.36759 -0.078212 -0.020430 -0.058504
12.48978 5.63159 12.32892 -0.034049 -0.037494 -0.069932
14.40101 5.76040 8.39306 -0.065628 -0.021208 0.010439
12.48088 5.76040 7.02047 -0.016358 0.044981 0.038750
14.27331 5.62157 13.84874 0.075023 -0.037308 0.018736
12.47476 3.66347 11.14323 0.024964 -0.049807 -0.118911
14.40101 3.84027 9.74976 -0.103095 -0.167964 0.249740
12.48088 3.84027 5.64686 -0.023150 0.031693 -0.101847
13.78351 3.81764 15.32306 -0.061304 0.021117 -0.108775
12.47911 8.64247 13.08266 0.021509 -0.085398 0.212795
14.40101 9.60067 8.39306 -0.081670 -0.139515 -0.089470
12.48088 9.60067 7.02047 -0.025070 0.072444 0.075329
14.47795 9.68891 14.21444 -0.079516 0.004209 -0.043632
12.48501 7.54580 11.03522 -0.035493 -0.032800 -0.084757
14.40101 7.68054 9.74976 0.480871 0.150492 0.159890
12.48088 7.68054 5.64686 0.064890 -0.058811 0.009456
13.68375 7.62814 14.97691 0.028546 -0.066264 -0.027007
12.47894 14.12983 12.99121 0.031237 0.036694 -0.291187
14.40101 13.44094 8.39306 0.075166 0.068818 -0.199593
12.48088 13.44094 7.02047 0.019616 -0.031459 0.178694
14.46584 13.57239 14.16277 0.031760 -0.003981 -0.053735
12.49199 11.80236 10.87360 -0.201805 0.670830 0.084469
14.40101 11.52081 9.74976 1.035208 -0.034518 -0.214544
12.48088 11.52081 5.64686 0.000592 -0.039854 -0.132250
13.77618 11.63441 15.55166 0.124088 0.031829 0.051808
12.46442 11.38633 13.27898 0.042558 -0.412055 -0.426485
-----------------------------------------------------------------------------------
total drift: 0.017733 0.004275 0.047595
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -639.7556127344 eV
energy without entropy= -639.7712235301 energy(sigma->0) = -639.76081633
d Force = 0.1007271E+00[ 0.478E-01, 0.154E+00] d Energy = 0.1014006E+00-0.674E-03
d Force = 0.5186414E+02[ 0.518E+02, 0.519E+02] d Ewald = 0.5187313E+02-0.899E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2501: real time 0.2502
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.101401 1 .order -0.100727 -0.153669 -0.047785
(g-gl).g = 0.100E+00 g.g = 0.105E+00 gl.gl = 0.135E+00
g(Force) = 0.105E+00 g(Stress)= 0.000E+00 ortho = 0.681E-03
gamma = 0.74379
trial = 1.46273
opt step = 2.08875 (harmonic = 2.12286) maximal distance =0.11784189
next E = -639.765891 (d E = -0.11168)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1954: real time 0.1954
FEWALD: cpu time 0.0141: real time 0.0140
ORTHCH: cpu time 0.4472: real time 0.4524
LOOP+: cpu time 30.2119: real time 30.4165
----------------------------------------- Iteration 24( 1) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2180
SETDIJ: cpu time 0.0287: real time 0.0286
EDDAV: cpu time 2.3506: real time 2.3637
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1240
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.7220: real time 2.7424
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2666788E-02 (-0.2073667E+00)
number of electron 526.0000046 magnetization
augmentation part -22.6589667 magnetization
free energy = -0.639758276967E+03 energy without entropy= -0.639775674669E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2182
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6014: real time 2.6153
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1166: real time 0.1240
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9727: real time 2.9939
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.8217907E-02 (-0.8855839E-02)
number of electron 526.0000046 magnetization
augmentation part -22.6569299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8757
0.8757
free energy = -0.639766494874E+03 energy without entropy= -0.639777716636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
POTLOK: cpu time 0.2182: real time 0.2182
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7446: real time 2.7585
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1232
MIXING: cpu time 0.0073: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.1159: real time 3.1367
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3224615E-04 (-0.6682512E-03)
number of electron 526.0000045 magnetization
augmentation part -22.6559806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6890
0.8832 0.4948
free energy = -0.639766527121E+03 energy without entropy= -0.639785688872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0285: real time 0.0287
EDDAV: cpu time 2.6718: real time 2.6866
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1246
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0427: real time 3.0661
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.5505486E-03 (-0.2069107E-03)
number of electron 526.0000046 magnetization
augmentation part -22.6566552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9627
1.2648 1.2648 0.3585
free energy = -0.639765976572E+03 energy without entropy= -0.639780323903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2167
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.7467: real time 2.7609
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1159: real time 0.1232
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.1166: real time 3.1380
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1460792E-03 (-0.1644770E-03)
number of electron 526.0000046 magnetization
augmentation part -22.6570055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9141
1.6120 1.2740 0.4734 0.2972
free energy = -0.639766122651E+03 energy without entropy= -0.639780123662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
POTLOK: cpu time 0.2184: real time 0.2185
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.7271: real time 2.7409
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1235
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0996: real time 3.1208
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1625592E-03 (-0.8268497E-04)
number of electron 526.0000046 magnetization
augmentation part -22.6569503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0455
2.1364 1.3990 1.0356 0.3617 0.2947
free energy = -0.639765960092E+03 energy without entropy= -0.639781142435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2182
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5835: real time 2.5972
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1233
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 2.9559: real time 2.9768
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1691819E-04 (-0.1328456E-04)
number of electron 526.0000046 magnetization
augmentation part -22.6569643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
2.4219 1.2418 1.2418 0.5486 0.3781 0.2927
free energy = -0.639765977010E+03 energy without entropy= -0.639780860004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 8) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.9229: real time 1.9367
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.1700: real time 2.1838
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.4389971E-05 (-0.6002549E-05)
number of electron 526.0000046 magnetization
augmentation part -22.6569643 magnetization
free energy = -0.639765972620E+03 energy without entropy= -0.639780878624E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5334 2 -88.2758 3 -87.9892 4 -88.6235 5 -88.5730
6 -88.2969 7 -88.3502 8 -88.8064 9 -88.7732 10 -88.2881
11 -87.9858 12 -88.7027 13 -88.3567 14 -88.2646 15 -88.3164
16 -89.0380 17 -89.0294 18 -88.3074 19 -88.0135 20 -88.7266
21 -88.6540 22 -88.3386 23 -88.3079 24 -89.1214 25 -88.6960
26 -88.2904 27 -88.0057 28 -88.7239 29 -88.5530 30 -88.3637
31 -88.3180 32 -89.1027 33 -88.4489 34 -88.2596 35 -87.9985
36 -88.4779 37 -88.1788 38 -88.3105 39 -88.3083 40 -88.9579
41 -88.4667 42 -88.2748 43 -88.0101 44 -88.4969 45 -88.3349
46 -88.2664 47 -88.3024 48 -88.1967 49 -88.4698 50 -88.2876
51 -88.0192 52 -88.5184 53 -88.2524 54 -88.3097 55 -88.3794
56 -88.0903 57 -88.5413 58 -88.2679 59 -88.0131 60 -88.5654
61 -88.3882 62 -88.3630 63 -88.3308 64 -88.2161 65 -88.4976
66 -88.3076 67 -87.9667 68 -88.6302 69 -88.5786 70 -88.4142
71 -88.3143 72 -88.2444 73 -88.6458 74 -88.3092 75 -87.9774
76 -88.6859 77 -88.3627 78 -88.3162 79 -88.3053 80 -88.9510
81 -88.8575 82 -88.3924 83 -88.0161 84 -89.4401 85 -88.5743
86 -88.4182 87 -88.3106 88 -89.0802 89 -88.6358 90 -88.3760
91 -87.9897 92 -88.8732 93 -88.5449 94 -88.5097 95 -88.3391
96 -89.0765 97 -88.7730 98 -88.2991 99 -88.0066 100 -88.6092
101 -88.5935 102 -88.4042 103 -88.3287 104 -88.3311 105 -88.3549
106 -88.3328 107 -87.9968 108 -88.6523 109 -88.4222 110 -88.3268
111 -88.3169 112 -88.2045 113 -89.2028 114 -88.4000 115 -88.0366
116 -89.4470 117 -88.4998 118 -88.4367 119 -88.3690 120 -89.0291
121 -88.9562 122 -88.3773 123 -88.0482 124 -88.8796 125 -89.0700
126 -88.5218 127 -88.3129 128 -89.0739 129-106.7661
E-fermi : 0.6566 XC(G=0): -5.7836 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.2641 2.00000
2 -21.2351 2.00000
3 -21.2232 2.00000
4 -21.2048 2.00000
5 -21.1713 2.00000
6 -11.6777 2.00000
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22 -9.3612 2.00000
23 -9.3478 2.00000
24 -9.2685 2.00000
25 -9.2645 2.00000
26 -9.2169 2.00000
27 -9.1632 2.00000
28 -9.0001 2.00000
29 -8.9959 2.00000
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31 -8.8922 2.00000
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97 -5.4997 2.00000
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235 -0.0996 2.00000
236 -0.0804 2.00000
237 -0.0119 2.00002
238 -0.0073 2.00003
239 0.0169 2.00006
240 0.0591 2.00020
241 0.0711 2.00028
242 0.0945 2.00052
243 0.1018 2.00062
244 0.1281 2.00120
245 0.1471 2.00187
246 0.1889 2.00462
247 0.2045 2.00630
248 0.2298 2.01012
249 0.3679 2.06014
250 0.3798 2.06468
251 0.3935 2.06867
252 0.4022 2.07026
253 0.4245 2.06953
254 0.4685 2.03566
255 0.5054 1.95589
256 0.5100 1.94173
257 0.5190 1.91133
258 0.5310 1.86456
259 0.5317 1.86166
260 0.5433 1.80922
261 0.5543 1.75278
262 0.5785 1.60857
263 0.5905 1.52734
264 0.6302 1.22146
265 0.7652 0.21483
266 0.8014 0.06407
267 0.8516 -0.04467
268 0.9520 -0.05735
269 1.0283 -0.02460
270 1.1810 -0.00132
271 1.2521 -0.00021
272 1.3084 -0.00004
273 1.3509 -0.00001
274 1.3619 -0.00001
275 1.3998 -0.00000
276 1.4135 -0.00000
277 1.4555 -0.00000
278 1.4944 -0.00000
279 1.5006 -0.00000
280 1.5094 -0.00000
281 1.5471 -0.00000
282 1.5970 -0.00000
283 1.6754 -0.00000
284 1.7377 -0.00000
285 1.8399 -0.00000
286 1.9910 -0.00000
287 2.0523 -0.00000
288 2.0737 -0.00000
289 2.0904 -0.00000
290 2.1945 -0.00000
291 2.2289 -0.00000
292 2.2475 -0.00000
293 2.2696 -0.00000
294 2.2794 -0.00000
295 2.3345 -0.00000
296 2.3820 -0.00000
297 2.4297 -0.00000
298 2.4682 -0.00000
299 2.4930 -0.00000
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301 2.5603 -0.00000
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303 2.6595 -0.00000
304 2.6832 -0.00000
305 2.7128 -0.00000
306 2.7499 -0.00000
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308 2.8019 -0.00000
309 2.8119 -0.00000
310 2.8474 -0.00000
311 2.8622 -0.00000
312 2.8921 -0.00000
313 2.9512 -0.00000
314 2.9806 -0.00000
315 3.0085 -0.00000
316 3.0540 -0.00000
317 3.0632 -0.00000
318 3.0785 -0.00000
319 3.0920 -0.00000
320 3.1077 -0.00000
321 3.1242 -0.00000
322 3.1450 -0.00000
323 3.1583 -0.00000
324 3.1779 -0.00000
325 3.2274 -0.00000
326 3.2481 -0.00000
327 3.2691 -0.00000
328 3.2894 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.032 26.557 -0.002 -0.000 0.001 -0.003 -0.000 0.001
26.557 37.061 -0.002 -0.000 0.001 -0.005 -0.000 0.002
-0.002 -0.002 4.269 -0.000 -0.000 7.959 -0.000 -0.000
-0.000 -0.000 -0.000 4.270 0.000 -0.000 7.961 0.000
0.001 0.001 -0.000 0.000 4.270 -0.000 0.000 7.961
-0.003 -0.005 7.959 -0.000 -0.000 14.851 -0.001 -0.000
-0.000 -0.000 -0.000 7.961 0.000 -0.001 14.853 0.001
0.001 0.002 -0.000 0.000 7.961 -0.000 0.001 14.853
total augmentation occupancy for first ion, spin component: 1
5.776 -2.208 0.014 -0.014 0.073 -0.002 -0.002 -0.024
-2.208 0.977 0.014 0.000 -0.061 -0.007 0.006 0.016
0.014 0.014 3.276 -0.103 0.013 -0.786 0.030 -0.003
-0.014 0.000 -0.103 3.158 -0.026 0.030 -0.772 0.006
0.073 -0.061 0.013 -0.026 3.075 -0.003 0.006 -0.739
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-0.024 0.016 -0.003 0.006 -0.739 0.000 -0.002 0.185
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1237
FORLOC: cpu time 0.2397: real time 0.2397
FORNL : cpu time 0.4157: real time 0.4183
STRESS: cpu time 1.2830: real time 1.2866
FORCOR: cpu time 0.4583: real time 0.4582
FORHAR: cpu time 0.2792: real time 0.2791
MIXING: cpu time 0.0097: real time 0.0097
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 36608.85331 37843.49549-46994.64992 1.28097 -42.70000 69.68137
Hartree 40217.70363 40806.15377-38949.12565 1.57075 -20.20275 18.22558
E(xc) -1668.29312 -1669.30538 -1668.39456 0.01586 0.16146 -0.36775
Local -83374.73870-85283.30188 79394.33863 -2.37054 65.45791 -95.76817
n-local 5045.38407 5135.61868 5020.18617 -0.40057 -3.32689 12.63648
augment -575.92952 -591.66266 -579.14062 0.07400 0.58821 -1.30584
Kinetic 3594.05524 3669.40035 3639.75651 -0.33757 -2.14120 -2.63116
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -29.3133191 34.0501434 -13.3776575 -0.1670978 -2.1632641 0.4705036
in kB -9.5406464 11.0823471 -4.3540446 -0.0543856 -0.7040806 0.1531355
external PRESSURE = -0.9374480 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.543E+01 -.130E+02 -.133E+03 0.519E+01 0.136E+02 0.133E+03 0.182E+00 -.616E+00 0.129E+00 0.138E-02 -.987E-03 -.169E-03
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0.295E+01 -.217E+01 0.545E+02 -.205E+01 0.220E+01 -.552E+02 -.138E+01 -.518E-01 0.812E+00 0.839E-03 -.216E-02 -.399E-02
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-.146E+01 0.115E+02 -.319E+02 0.134E+01 -.941E+01 0.317E+02 0.163E+00 -.220E+01 0.160E-01 0.383E-02 -.990E-03 0.753E-02
-.372E+01 -.262E+00 0.562E+02 0.384E+01 0.727E-01 -.565E+02 -.267E+00 0.181E-01 0.634E+00 0.825E-02 -.141E-03 0.521E-02
-.988E-01 -.195E+00 0.313E+03 0.110E+00 0.200E+00 -.316E+03 -.456E-01 0.264E-01 0.219E+01 0.103E-01 0.527E-04 0.962E-04
-.290E+02 -.257E+01 -.329E+03 0.296E+02 0.222E+01 0.330E+03 -.638E+00 0.362E+00 -.134E+01 0.976E-03 -.725E-03 -.540E-03
-.789E+00 0.587E+02 -.132E+03 0.917E+00 -.596E+02 0.131E+03 -.888E-01 0.871E+00 0.117E+01 0.201E-02 0.179E-03 0.851E-03
-.518E+01 0.450E+01 0.155E+03 0.548E+01 -.490E+01 -.155E+03 -.393E+00 0.259E+00 0.146E+00 0.116E-01 0.201E-02 0.135E-02
-.917E-01 0.318E+01 0.241E+03 0.326E-01 -.294E+01 -.241E+03 0.229E-01 -.178E+00 0.805E+00 0.888E-02 0.444E-02 0.395E-02
-.995E+02 0.393E+02 -.271E+03 0.997E+02 -.402E+02 0.272E+03 -.225E+00 0.876E+00 -.265E+00 0.179E-02 -.416E-03 -.377E-03
-.341E+00 0.304E+01 -.642E+01 0.420E+00 -.541E+01 0.598E+01 -.129E+00 0.228E+01 0.424E+00 0.428E-02 0.311E-02 0.491E-02
-.116E+02 0.382E+01 0.614E+02 0.112E+02 -.393E+01 -.621E+02 0.912E+00 0.272E+00 0.816E+00 0.712E-02 0.362E-02 0.300E-02
0.835E-01 0.149E+01 0.315E+03 0.989E-01 -.162E+01 -.317E+03 -.125E+00 0.667E-01 0.182E+01 0.928E-02 0.583E-02 -.449E-03
-.526E+02 0.357E+02 -.330E+03 0.530E+02 -.358E+02 0.328E+03 -.407E+00 0.992E-02 0.134E+01 0.233E-02 0.101E-02 -.528E-03
-.111E+01 -.774E+02 -.152E+03 0.116E+01 0.777E+02 0.152E+03 -.816E-01 -.191E+00 -.572E+00 0.289E-02 0.586E-04 0.140E-02
-.739E+01 -.464E+01 0.158E+03 0.765E+01 0.483E+01 -.158E+03 -.186E+00 -.124E+00 -.619E-01 0.116E-01 -.257E-02 0.138E-02
-.276E-01 -.260E+01 0.243E+03 0.401E-01 0.256E+01 -.243E+03 -.191E-02 0.181E-01 0.940E+00 0.893E-02 -.435E-02 0.319E-02
-.490E+02 -.317E+02 -.258E+03 0.496E+02 0.336E+02 0.257E+03 -.503E+00 -.192E+01 0.494E+00 0.211E-03 0.129E-02 -.196E-02
-.222E+00 -.173E+02 0.596E+02 0.239E+00 0.152E+02 -.627E+02 -.282E+00 0.270E+01 0.352E+01 0.452E-02 0.279E-02 0.282E-02
-.214E+02 0.656E+01 0.770E+02 0.211E+02 -.632E+01 -.774E+02 0.134E+01 -.292E+00 0.245E+00 0.654E-02 0.572E-03 0.106E-02
-.690E-01 0.411E+00 0.316E+03 0.820E-01 -.460E+00 -.319E+03 -.212E-01 0.103E-01 0.244E+01 0.955E-02 -.812E-04 -.124E-02
-.723E+02 -.871E+01 -.393E+03 0.740E+02 0.882E+01 0.396E+03 -.146E+01 -.483E-01 -.228E+01 -.176E-03 -.239E-03 -.871E-03
-.320E+01 0.700E+01 -.542E+03 0.266E+01 -.573E+01 0.538E+03 0.540E+00 -.172E+01 0.233E+01 0.944E-02 0.335E-02 0.114E-01
-----------------------------------------------------------------------------------------------
0.121E+02 -.155E+01 -.747E+02 0.654E-12 -.226E-12 0.102E-11 -.121E+02 0.155E+01 0.746E+02 0.698E-02 0.498E-02 0.133E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.93551 2.01312 12.52578 -0.059788 0.051224 0.074470
2.88020 1.92013 8.39306 -0.122955 0.020307 0.039102
0.96007 1.92013 7.02047 -0.036968 -0.041354 -0.064638
2.88731 1.91912 13.88037 -0.023032 0.068724 -0.110647
0.95136 0.01846 11.20079 -0.033465 -0.004067 -0.038714
2.88020 0.00000 9.74976 -0.472984 -0.029459 0.055770
0.96007 0.00000 5.64686 0.049091 0.010939 0.068916
2.08040 0.02765 14.96189 0.025624 0.020570 -0.101596
0.93151 5.76561 12.58359 -0.006635 -0.019707 0.000182
2.88020 5.76040 8.39306 -0.047569 -0.014085 0.050284
0.96007 5.76040 7.02047 -0.060113 -0.033060 0.038140
2.93179 5.75894 13.88731 -0.068651 -0.005215 -0.054756
0.96251 3.89007 11.12103 -0.030348 0.023336 0.044672
2.88020 3.84027 9.74976 -0.024612 -0.013914 -0.043102
0.96007 3.84027 5.64686 0.077797 0.017144 0.002389
3.93648 3.83158 14.69576 0.089110 0.009981 -0.068012
0.94031 9.61322 12.59706 -0.003305 0.044461 0.034359
2.88020 9.60067 8.39306 -0.026219 -0.004320 0.086625
0.96007 9.60067 7.02047 -0.100806 0.105264 0.078262
2.95497 9.63923 13.86930 -0.005281 -0.013674 -0.052773
0.95311 7.68553 11.18673 -0.045613 -0.026220 0.096253
2.88020 7.68054 9.74976 -0.354329 0.058775 0.015950
0.96007 7.68054 5.64686 0.004946 -0.007961 -0.098979
4.00444 7.69433 14.58605 -0.016874 -0.002034 0.009507
0.89409 13.40484 12.55881 0.006914 -0.050120 0.104753
2.88020 13.44094 8.39306 -0.143523 0.004486 0.063001
0.96007 13.44094 7.02047 -0.097148 0.005397 -0.027303
2.86471 13.46735 13.91084 -0.029757 -0.046548 -0.094833
0.94527 11.51535 11.16149 -0.037817 -0.048267 0.025832
2.88020 11.52081 9.74976 -0.157955 0.056732 0.096361
0.96007 11.52081 5.64686 0.099947 -0.018809 -0.020470
3.96781 11.56380 14.68216 -0.060488 -0.019306 -0.020995
4.80730 1.83718 12.47594 -0.013421 -0.032819 -0.000253
6.72047 1.92013 8.39306 0.129451 0.020620 0.025117
4.80034 1.92013 7.02047 0.002955 -0.020240 0.002458
6.67523 2.01662 13.89138 0.084551 0.003972 -0.040516
4.79510 -0.00034 11.05690 0.019756 0.027320 0.005000
6.72047 0.00000 9.74976 0.384631 -0.056807 0.129319
4.80034 0.00000 5.64686 0.024367 -0.001340 -0.014216
7.62053 0.01700 14.68421 -0.028351 0.073406 0.013531
4.82000 5.73921 12.37819 0.032455 0.056848 0.032384
6.72047 5.76040 8.39306 0.048574 0.009460 0.029950
4.80034 5.76040 7.02047 0.000440 -0.004518 -0.031124
6.57761 5.77047 13.94234 0.117476 -0.043813 0.000988
4.79450 3.77466 11.11102 0.022907 -0.004880 -0.054974
6.72047 3.84027 9.74976 -0.007052 -0.011744 0.068205
4.80034 3.84027 5.64686 0.010746 0.012067 -0.007112
6.17696 3.85539 15.33004 0.030097 -0.006421 -0.022965
4.83952 9.63884 12.36322 -0.018479 -0.082200 -0.026132
6.72047 9.60067 8.39306 0.013468 -0.029197 0.070598
4.80034 9.60067 7.02047 0.004517 0.002034 -0.016731
6.57582 9.62705 13.94909 0.053234 -0.000345 0.016661
4.79993 7.68481 11.06331 0.029055 0.038653 0.082284
6.72047 7.68054 9.74976 0.391972 0.076456 0.061077
4.80034 7.68054 5.64686 0.018568 0.012171 0.067058
6.19263 7.69549 15.29538 0.069172 -0.010982 -0.017228
4.80615 13.54453 12.50463 0.043235 0.022295 0.012534
6.72047 13.44094 8.39306 0.155332 0.014059 0.038304
4.80034 13.44094 7.02047 0.008817 0.001609 -0.011555
6.68508 13.35791 13.93755 0.010174 -0.024832 -0.033530
4.79458 11.61477 11.12044 0.049246 -0.054442 -0.055495
6.72047 11.52081 9.74976 0.190829 0.060440 0.272564
4.80034 11.52081 5.64686 0.001108 -0.000977 -0.013456
6.18133 11.51452 15.38162 0.108296 0.058536 -0.028198
8.64120 2.02223 12.51944 0.001489 0.039219 0.007024
10.56074 1.92013 8.39306 -0.089892 0.027118 -0.021904
8.64061 1.92013 7.02047 0.001907 -0.046957 -0.053347
10.44981 1.77123 14.03298 -0.018077 0.058494 -0.085182
8.64455 0.01332 11.21191 -0.029868 0.028244 -0.077508
10.56074 0.00000 9.74976 -0.528142 -0.013499 0.267148
8.64061 0.00000 5.64686 -0.019529 0.004818 0.021150
9.77241 0.10612 15.61246 0.005777 -0.106347 -0.162101
8.58092 5.77968 12.60489 -0.013658 -0.075094 -0.025754
10.56074 5.76040 8.39306 0.050468 -0.050383 0.030880
8.64061 5.76040 7.02047 0.061398 -0.005366 0.048947
10.64831 5.74796 13.78693 -0.114488 -0.062927 -0.092157
8.64645 3.90449 11.12377 -0.029926 0.058414 0.092643
10.56074 3.84027 9.74976 0.081810 -0.092364 0.201526
8.64061 3.84027 5.64686 -0.038472 -0.007567 -0.005555
11.54365 3.75761 14.61446 0.119398 -0.087474 -0.049496
8.59515 9.60822 12.64897 0.025963 0.045866 0.027960
10.56074 9.60067 8.39306 0.095984 -0.151891 -0.042268
8.64061 9.60067 7.02047 0.050305 0.092988 0.069341
10.47153 9.66537 14.23216 -0.014876 0.059985 -0.130572
8.64553 7.69738 11.20539 -0.043365 -0.003084 0.050740
10.56074 7.68054 9.74976 -0.529585 0.154446 0.202286
8.64061 7.68054 5.64686 0.002829 -0.009082 -0.093723
11.32367 7.64133 15.04658 0.032584 -0.107080 0.037494
8.67312 13.40566 12.58382 0.054931 -0.086229 0.007393
10.56074 13.44094 8.39306 -0.100871 0.016139 -0.165919
8.64061 13.44094 7.02047 0.027454 0.075334 -0.026996
10.46543 13.67590 14.17625 -0.042384 -0.068853 0.012075
8.66932 11.50480 11.19004 -0.071092 -0.025411 -0.033578
10.56074 11.52081 9.74976 -0.830137 0.026004 -0.071099
8.64061 11.52081 5.64686 -0.035312 -0.029319 0.004898
11.16029 11.65509 15.49012 -0.269107 0.093798 0.212316
12.45978 1.77484 12.68346 0.034718 0.116493 -0.044977
14.40101 1.92013 8.39306 0.053963 0.059566 -0.054762
12.48088 1.92013 7.02047 0.026102 -0.031801 0.108396
14.44208 1.92246 14.02860 -0.001055 -0.014394 -0.057395
12.47842 0.01249 11.04797 0.017129 -0.005326 0.122354
14.40101 0.00000 9.74976 0.462110 0.007844 0.283502
12.48088 0.00000 5.64686 0.003694 0.045617 -0.109483
15.18978 0.10416 15.37327 -0.116378 -0.026483 -0.068570
12.48862 5.63887 12.32422 -0.030557 -0.029004 -0.101027
14.40101 5.76040 8.39306 -0.070538 -0.025256 0.011068
12.48088 5.76040 7.02047 -0.016828 0.045558 0.041189
14.26703 5.62133 13.84772 0.106867 -0.064436 0.021343
12.47273 3.66391 11.15070 0.040655 -0.069151 -0.166340
14.40101 3.84027 9.74976 -0.138107 -0.171661 0.271033
12.48088 3.84027 5.64686 -0.024212 0.031693 -0.104390
13.78431 3.81955 15.33059 -0.076461 0.011347 -0.135041
12.47315 8.63070 13.09265 0.041532 -0.042364 0.168258
14.40101 9.60067 8.39306 -0.081498 -0.139762 -0.092942
12.48088 9.60067 7.02047 -0.027412 0.070057 0.076933
14.47668 9.68364 14.22458 -0.045776 0.034928 -0.073463
12.48570 7.55827 11.03100 -0.046884 -0.083689 -0.011297
14.40101 7.68054 9.74976 0.509212 0.165173 0.140895
12.48088 7.68054 5.64686 0.066352 -0.057974 0.007443
13.68704 7.62453 14.98082 -0.026852 -0.077553 0.000777
12.48268 14.12179 12.99110 -0.028926 0.098919 -0.386233
14.40101 13.44094 8.39306 0.082590 0.065173 -0.206007
12.48088 13.44094 7.02047 0.019396 -0.030055 0.180885
14.46134 13.57704 14.16084 0.121194 -0.034567 -0.009433
12.49530 11.83768 10.86644 -0.259888 0.670580 0.340919
14.40101 11.52081 9.74976 1.063411 -0.045258 -0.222584
12.48088 11.52081 5.64686 0.001099 -0.038591 -0.134158
13.75876 11.63300 15.54723 0.267151 0.058786 0.152719
12.47060 11.37560 13.28865 0.005363 -0.449963 -0.848832
-----------------------------------------------------------------------------------
total drift: 0.016633 0.009373 0.043457
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -639.7659726200 eV
energy without entropy= -639.7808786236 energy(sigma->0) = -639.77094129
d Force = 0.1027928E-01[ 0.107E-03, 0.205E-01] d Energy = 0.1035989E-01-0.806E-04
d Force = 0.2215158E+02[ 0.221E+02, 0.222E+02] d Ewald = 0.2215226E+02-0.679E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2504: real time 0.2503
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1952: real time 0.1951
FEWALD: cpu time 0.0141: real time 0.0141
ORTHCH: cpu time 0.4454: real time 0.4510
LOOP+: cpu time 26.9464: real time 27.1286
----------------------------------------- Iteration 25( 1) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2182
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.3517: real time 2.3654
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1179: real time 0.1241
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7245: real time 2.7442
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.6011719E-01 (-0.1138201E+01)
number of electron 525.9999971 magnetization
augmentation part -22.6679234 magnetization
free energy = -0.639826094197E+03 energy without entropy= -0.639843562389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
POTLOK: cpu time 0.2187: real time 0.2186
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6279: real time 2.6425
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1241
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9995: real time 3.0215
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.3674542E-01 (-0.3931812E-01)
number of electron 525.9999972 magnetization
augmentation part -22.6597681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8232
0.8232
free energy = -0.639862839621E+03 energy without entropy= -0.639872095150E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2173
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6970: real time 2.7106
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1233
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.0673: real time 3.0880
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5147635E-04 (-0.1502782E-02)
number of electron 525.9999972 magnetization
augmentation part -22.6593656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7567
0.7567 0.7567
free energy = -0.639862891097E+03 energy without entropy= -0.639881667587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6605: real time 2.6743
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1235
MIXING: cpu time 0.0077: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0312: real time 3.0519
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.6914515E-03 (-0.4021280E-03)
number of electron 525.9999972 magnetization
augmentation part -22.6607256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0251
1.3334 1.3334 0.4087
free energy = -0.639862199646E+03 energy without entropy= -0.639873813815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2176
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6222: real time 2.6363
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1237
MIXING: cpu time 0.0081: real time 0.0080
--------------------------------------------
LOOP: cpu time 2.9936: real time 3.0151
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2536249E-04 (-0.2893616E-03)
number of electron 525.9999972 magnetization
augmentation part -22.6611480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0269
1.5156 1.5156 0.7189 0.3576
free energy = -0.639862225008E+03 energy without entropy= -0.639876080600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6972: real time 2.7107
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1164: real time 0.1236
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0692: real time 3.0898
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.8618370E-04 (-0.2054393E-03)
number of electron 525.9999972 magnetization
augmentation part -22.6609960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0365
2.2223 1.2026 1.0619 0.3860 0.3099
free energy = -0.639862138825E+03 energy without entropy= -0.639876352632E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.6795: real time 2.6933
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1236
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 3.0516: real time 3.0727
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.4888721E-04 (-0.4971084E-04)
number of electron 525.9999972 magnetization
augmentation part -22.6611375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9885
2.3486 1.1330 1.1330 0.6345 0.3806 0.3016
free energy = -0.639862089937E+03 energy without entropy= -0.639875590550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 8) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2182
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3742: real time 2.3878
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.6218: real time 2.6352
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.9460688E-05 (-0.9867820E-05)
number of electron 525.9999972 magnetization
augmentation part -22.6611375 magnetization
free energy = -0.639862080477E+03 energy without entropy= -0.639875691978E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5358 2 -88.2769 3 -87.9902 4 -88.6252 5 -88.5754
6 -88.2987 7 -88.3507 8 -88.8321 9 -88.7771 10 -88.2879
11 -87.9852 12 -88.7096 13 -88.3575 14 -88.2667 15 -88.3149
16 -89.0600 17 -89.0351 18 -88.3072 19 -88.0121 20 -88.7292
21 -88.6549 22 -88.3443 23 -88.3059 24 -89.1324 25 -88.6950
26 -88.2918 27 -88.0026 28 -88.7245 29 -88.5527 30 -88.3631
31 -88.3167 32 -89.1174 33 -88.4505 34 -88.2597 35 -87.9994
36 -88.4759 37 -88.1813 38 -88.3081 39 -88.3090 40 -88.9572
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1166: real time 0.1240
FORLOC: cpu time 0.2393: real time 0.2394
FORNL : cpu time 0.4158: real time 0.4189
STRESS: cpu time 1.2796: real time 1.2857
FORCOR: cpu time 0.4583: real time 0.4583
FORHAR: cpu time 0.2794: real time 0.2794
MIXING: cpu time 0.0093: real time 0.0093
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 123.65178 123.65178 123.65178
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Hartree 40208.37565 40803.92975-38944.81085 1.42755 -26.03364 18.68026
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Total -29.8005207 33.1265812 -14.6035549 -0.1882502 -2.5678852 0.6490248
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VOLUME and BASIS-vectors are now :
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-----------------------------------------------------------------------------------------------
0.117E+02 -.870E+00 -.736E+02 -.227E-12 -.835E-13 -.227E-12 -.117E+02 0.864E+00 0.736E+02 0.449E-02 0.817E-02 0.303E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92639 2.01610 12.52992 -0.023082 0.030677 0.032714
2.88020 1.92013 8.39306 -0.122680 0.019327 0.043206
0.96007 1.92013 7.02047 -0.033530 -0.039128 -0.065095
2.88579 1.92311 13.87589 0.002335 0.103146 -0.105452
0.95034 0.01833 11.20260 -0.027345 0.008385 -0.025927
2.88020 0.00000 9.74976 -0.487397 -0.027191 0.059481
0.96007 0.00000 5.64686 0.049387 0.010390 0.070105
2.08010 0.03020 14.95365 0.001563 -0.006675 -0.106327
0.92259 5.76451 12.58373 0.040127 -0.013248 -0.005114
2.88020 5.76040 8.39306 -0.048593 -0.015330 0.053752
0.96007 5.76040 7.02047 -0.058154 -0.033570 0.042783
2.92479 5.76197 13.88850 -0.003793 -0.012401 -0.034916
0.96063 3.89178 11.12070 -0.018813 -0.002529 0.050574
2.88020 3.84027 9.74976 -0.040942 -0.006013 -0.040749
0.96007 3.84027 5.64686 0.076897 0.018171 -0.000571
3.95546 3.83605 14.67860 0.035212 0.011736 -0.049379
0.93718 9.61213 12.60051 -0.010389 0.037609 0.045092
2.88020 9.60067 8.39306 -0.029976 -0.000283 0.088479
0.96007 9.60067 7.02047 -0.093673 0.106775 0.080318
2.95562 9.63659 13.86917 0.004873 -0.016116 -0.048551
0.95096 7.68427 11.18974 -0.034119 -0.009529 0.077180
2.88020 7.68054 9.74976 -0.350351 0.056426 0.050260
0.96007 7.68054 5.64686 0.000834 -0.007120 -0.103744
4.01269 7.69366 14.58467 -0.013381 -0.019167 0.014589
0.89789 13.40401 12.56297 -0.018193 -0.055742 0.070021
2.88020 13.44094 8.39306 -0.147300 0.005757 0.066076
0.96007 13.44094 7.02047 -0.091638 0.011610 -0.036108
2.86784 13.46425 13.91128 0.004334 -0.040338 -0.089520
0.94372 11.51332 11.16296 -0.024549 -0.026069 0.029248
2.88020 11.52081 9.74976 -0.170893 0.043705 0.105011
0.96007 11.52081 5.64686 0.097580 -0.017119 -0.019412
3.97695 11.55915 14.67590 -0.046791 -0.003149 0.004119
4.80753 1.83332 12.47315 -0.016513 0.029940 -0.007905
6.72047 1.92013 8.39306 0.130587 0.021311 0.027681
4.80034 1.92013 7.02047 0.002953 -0.020756 0.001093
6.67470 2.01833 13.89025 0.069630 0.043518 -0.040507
4.79661 0.00079 11.05386 0.008839 -0.004885 0.016294
6.72047 0.00000 9.74976 0.411526 -0.056200 0.119974
4.80034 0.00000 5.64686 0.023568 0.000659 -0.010672
7.61908 0.01952 14.67491 0.013448 0.036375 0.048519
4.82567 5.74017 12.38621 0.012842 0.045874 -0.001782
6.72047 5.76040 8.39306 0.046691 0.007878 0.028723
4.80034 5.76040 7.02047 0.001187 -0.003316 -0.031546
6.58527 5.76972 13.94915 0.101281 -0.058546 0.007676
4.79517 3.77858 11.10767 0.019307 -0.026577 0.015687
6.72047 3.84027 9.74976 0.014267 -0.005191 0.063108
4.80034 3.84027 5.64686 0.010550 0.011883 -0.007437
6.18964 3.85250 15.34615 0.008765 0.004207 -0.060687
4.84748 9.63549 12.36892 -0.060029 -0.042989 -0.068082
6.72047 9.60067 8.39306 0.015118 -0.026261 0.068437
4.80034 9.60067 7.02047 0.005631 0.000434 -0.016186
6.57821 9.63057 13.95656 0.054790 -0.026804 0.040456
4.80171 7.68455 11.06654 0.017833 0.019354 0.073898
6.72047 7.68054 9.74976 0.383298 0.070235 0.057024
4.80034 7.68054 5.64686 0.019161 0.010267 0.066448
6.20286 7.69429 15.30765 0.025047 0.006064 -0.047095
4.81152 13.54627 12.50369 -0.002012 -0.022535 -0.020791
6.72047 13.44094 8.39306 0.156189 0.014628 0.038918
4.80034 13.44094 7.02047 0.011023 0.000125 -0.015750
6.68423 13.35785 13.93888 0.022522 -0.026579 -0.029039
4.79638 11.61023 11.11644 0.037701 -0.032917 0.017124
6.72047 11.52081 9.74976 0.201118 0.055269 0.250478
4.80034 11.52081 5.64686 -0.001797 0.001244 -0.009540
6.19145 11.51867 15.39208 0.054763 0.049465 -0.041823
8.64132 2.02644 12.52059 -0.009108 0.019316 -0.011957
10.56074 1.92013 8.39306 -0.087506 0.027598 -0.016635
8.64061 1.92013 7.02047 0.000678 -0.043602 -0.055274
10.44756 1.77078 14.03266 -0.016322 0.001847 -0.036666
8.64220 0.01397 11.21684 -0.007947 0.017284 -0.092412
10.56074 0.00000 9.74976 -0.569520 -0.012418 0.267586
8.64061 0.00000 5.64686 -0.020916 0.003249 0.021592
9.77113 0.09519 15.61559 0.007175 -0.036800 -0.217321
8.58424 5.77916 12.60630 -0.056987 -0.051724 -0.045997
10.56074 5.76040 8.39306 0.056173 -0.053865 0.032672
8.64061 5.76040 7.02047 0.062195 -0.002477 0.050617
10.64953 5.74774 13.77633 -0.052689 -0.077224 -0.034705
8.64652 3.90878 11.12554 -0.029234 0.026776 0.062825
10.56074 3.84027 9.74976 0.083750 -0.094361 0.215086
8.64061 3.84027 5.64686 -0.040440 -0.009384 -0.006559
11.55283 3.75302 14.59977 0.054589 -0.054898 -0.059290
8.58783 9.60823 12.64960 0.080480 0.036243 0.007735
10.56074 9.60067 8.39306 0.104061 -0.149215 -0.030332
8.64061 9.60067 7.02047 0.044339 0.097265 0.068766
10.46552 9.66392 14.24049 -0.006372 0.053920 -0.126899
8.64391 7.69502 11.20399 -0.032910 0.023425 0.076326
10.56074 7.68054 9.74976 -0.576556 0.165922 0.175170
8.64061 7.68054 5.64686 0.005562 -0.009990 -0.093235
11.31912 7.63545 15.05901 -0.000024 -0.131082 0.054844
8.67129 13.40202 12.58801 0.068670 -0.058107 -0.019592
10.56074 13.44094 8.39306 -0.115183 -0.000676 -0.164498
8.64061 13.44094 7.02047 0.022323 0.081783 -0.037783
10.46818 13.67130 14.17410 -0.008684 -0.120999 -0.005161
8.66717 11.50593 11.18841 -0.058073 -0.039212 -0.025159
10.56074 11.52081 9.74976 -0.786764 0.033874 -0.032904
8.64061 11.52081 5.64686 -0.033551 -0.027460 0.007626
11.16609 11.64946 15.49707 -0.236144 0.127794 0.043282
12.45591 1.76341 12.68172 0.023301 0.171113 -0.062557
14.40101 1.92013 8.39306 0.049652 0.060737 -0.050046
12.48088 1.92013 7.02047 0.027541 -0.033152 0.109586
14.43494 1.92038 14.03224 0.006693 0.005986 -0.032285
12.47934 -0.00174 11.04273 0.002766 0.117392 0.072754
14.40101 0.00000 9.74976 0.494586 0.007079 0.261277
12.48088 0.00000 5.64686 0.003950 0.043414 -0.108012
15.18893 0.10479 15.37945 -0.111054 -0.019252 -0.078425
12.48548 5.64926 12.31252 0.006216 -0.051982 -0.109908
14.40101 5.76040 8.39306 -0.076283 -0.027763 0.015263
12.48088 5.76040 7.02047 -0.016750 0.044064 0.040470
14.26146 5.61826 13.84698 0.075497 -0.070721 -0.026031
12.47120 3.66173 11.15567 0.053333 -0.059513 -0.181529
14.40101 3.84027 9.74976 -0.168450 -0.175331 0.279120
12.48088 3.84027 5.64686 -0.025386 0.034844 -0.103282
13.78239 3.82306 15.33698 -0.036776 -0.037971 -0.137271
12.46538 8.61016 13.11558 0.058448 -0.069572 -0.054261
14.40101 9.60067 8.39306 -0.084747 -0.132628 -0.077960
12.48088 9.60067 7.02047 -0.030190 0.064267 0.073613
14.47274 9.67670 14.23768 0.024298 0.070110 -0.079092
12.48484 7.57465 11.02380 -0.032425 -0.112480 0.155088
14.40101 7.68054 9.74976 0.540867 0.180637 0.119339
12.48088 7.68054 5.64686 0.068634 -0.053167 0.006977
13.69117 7.61555 14.98708 -0.058408 -0.076265 0.062412
12.48744 14.11309 12.97482 -0.103787 -0.025273 -0.330683
14.40101 13.44094 8.39306 0.100584 0.045622 -0.204757
12.48088 13.44094 7.02047 0.019662 -0.025133 0.179625
14.45922 13.58300 14.15737 0.151474 -0.104073 0.015465
12.48975 11.92195 10.86924 -0.142419 0.733364 0.311314
14.40101 11.52081 9.74976 0.899250 -0.026147 -0.136006
12.48088 11.52081 5.64686 0.002418 -0.037379 -0.134724
13.74212 11.63319 15.54653 0.297706 0.080821 0.074453
12.48066 11.33972 13.26867 -0.082105 -0.452620 -0.626513
-----------------------------------------------------------------------------------
total drift: 0.018555 0.001993 0.045243
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -639.8620804768 eV
energy without entropy= -639.8756919781 energy(sigma->0) = -639.86661764
d Force = 0.9550575E-01[ 0.839E-01, 0.107E+00] d Energy = 0.9610786E-01-0.602E-03
d Force = 0.8148379E+01[ 0.846E+01, 0.783E+01] d Ewald = 0.8150962E+01-0.258E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2502: real time 0.2501
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.096108 1 .order -0.095506 -0.107161 -0.083850
(g-gl).g = 0.121E+00 g.g = 0.124E+00 gl.gl = 0.105E+00
g(Force) = 0.124E+00 g(Stress)= 0.000E+00 ortho = 0.172E-03
gamma = 1.15517
trial = 0.86411
opt step = 2.90711 (harmonic = 3.97228) maximal distance =0.28350891
next E = -639.969161 (d E = -0.20319)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1953: real time 0.1952
FEWALD: cpu time 0.0140: real time 0.0140
ORTHCH: cpu time 0.4474: real time 0.4530
LOOP+: cpu time 27.3080: real time 27.4902
----------------------------------------- Iteration 26( 1) ---------------------------------------
POTLOK: cpu time 0.2182: real time 0.2182
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.3693: real time 2.3831
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1228
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7405: real time 2.7609
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3966443E-01 (-0.6798947E+01)
number of electron 525.9999833 magnetization
augmentation part -22.6423643 magnetization
free energy = -0.639822425507E+03 energy without entropy= -0.639838921381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2166
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5834: real time 2.5971
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1235
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9527: real time 2.9735
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1461032E+00 (-0.1586558E+00)
number of electron 525.9999833 magnetization
augmentation part -22.6694842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9049
0.9049
free energy = -0.639968528711E+03 energy without entropy= -0.639974952670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7268: real time 2.7403
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1237
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.0969: real time 3.1178
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1600552E-02 (-0.8085432E-02)
number of electron 525.9999833 magnetization
augmentation part -22.6702768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8161
0.8161 0.8161
free energy = -0.639970129264E+03 energy without entropy= -0.639986767013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
POTLOK: cpu time 0.2165: real time 0.2164
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.7471: real time 2.7608
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1236
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.1167: real time 3.1378
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1275609E-02 (-0.2273399E-02)
number of electron 525.9999833 magnetization
augmentation part -22.6714904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9408
1.2131 1.2131 0.3963
free energy = -0.639968853654E+03 energy without entropy= -0.639976565392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2172
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6544: real time 2.6688
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1232
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.0251: real time 3.0465
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.4058377E-03 (-0.1481307E-02)
number of electron 525.9999833 magnetization
augmentation part -22.6718324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0519
1.5639 1.5639 0.7671 0.3129
free energy = -0.639968447817E+03 energy without entropy= -0.639977417045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7116: real time 2.7251
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1232
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0831: real time 3.1035
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.6535707E-03 (-0.9453303E-03)
number of electron 525.9999833 magnetization
augmentation part -22.6700357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
2.4247 1.0757 1.0757 0.4192 0.2876
free energy = -0.639967794246E+03 energy without entropy= -0.639981945673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2174
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.6387: real time 2.6523
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1241
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 3.0105: real time 3.0319
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.4317585E-03 (-0.2789530E-03)
number of electron 525.9999833 magnetization
augmentation part -22.6712560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9838
2.4371 1.0420 1.0420 0.7132 0.3771 0.2911
free energy = -0.639967362487E+03 energy without entropy= -0.639977587861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 8) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6377: real time 2.6513
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1166: real time 0.1240
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 3.0107: real time 3.0316
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4788868E-05 (-0.8286338E-04)
number of electron 525.9999833 magnetization
augmentation part -22.6714469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9629
2.4547 1.1891 1.1891 0.8882 0.2881 0.3654 0.3654
free energy = -0.639967367276E+03 energy without entropy= -0.639977824321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 9) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.6010: real time 2.6148
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1231
MIXING: cpu time 0.0098: real time 0.0098
--------------------------------------------
LOOP: cpu time 2.9738: real time 2.9943
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1918686E-04 (-0.1669304E-04)
number of electron 525.9999833 magnetization
augmentation part -22.6715207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9709
2.5115 1.3826 1.3826 0.8617 0.2901 0.4831 0.4831 0.3725
free energy = -0.639967348089E+03 energy without entropy= -0.639977834615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 10) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.4949: real time 2.5084
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.7417: real time 2.7552
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.3846639E-05 (-0.9799399E-05)
number of electron 525.9999833 magnetization
augmentation part -22.6715207 magnetization
free energy = -0.639967344243E+03 energy without entropy= -0.639977914000E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5416 2 -88.2807 3 -87.9938 4 -88.6267 5 -88.5813
6 -88.3045 7 -88.3523 8 -88.8893 9 -88.7869 10 -88.2892
11 -87.9858 12 -88.7269 13 -88.3609 14 -88.2732 15 -88.3113
16 -89.1122 17 -89.0462 18 -88.3082 19 -88.0124 20 -88.7347
21 -88.6580 22 -88.3596 23 -88.3031 24 -89.1578 25 -88.6908
26 -88.2969 27 -87.9985 28 -88.7249 29 -88.5504 30 -88.3614
31 -88.3184 32 -89.1519 33 -88.4536 34 -88.2621 35 -88.0025
36 -88.4696 37 -88.1886 38 -88.3048 39 -88.3103 40 -88.9503
41 -88.5007 42 -88.2722 43 -88.0099 44 -88.5063 45 -88.3519
46 -88.2645 47 -88.3081 48 -88.2235 49 -88.4837 50 -88.2884
51 -88.0238 52 -88.5141 53 -88.2668 54 -88.3092 55 -88.3840
56 -88.1197 57 -88.5418 58 -88.2677 59 -88.0196 60 -88.5355
61 -88.3900 62 -88.3402 63 -88.3350 64 -88.2406 65 -88.4874
66 -88.3160 67 -87.9696 68 -88.6106 69 -88.5825 70 -88.4214
71 -88.3141 72 -88.2396 73 -88.6197 74 -88.3110 75 -87.9797
76 -88.6613 77 -88.3594 78 -88.3148 79 -88.3034 80 -88.9400
81 -88.8564 82 -88.3860 83 -88.0224 84 -89.4494 85 -88.5726
86 -88.4166 87 -88.3073 88 -89.0777 89 -88.6107 90 -88.3564
91 -87.9861 92 -88.8490 93 -88.5224 94 -88.5058 95 -88.3429
96 -89.0210 97 -88.7869 98 -88.3083 99 -88.0126 100 -88.6151
101 -88.6427 102 -88.4055 103 -88.3272 104 -88.3420 105 -88.3347
106 -88.3343 107 -87.9943 108 -88.6551 109 -88.4474 110 -88.3245
111 -88.3203 112 -88.1860 113 -89.2395 114 -88.3849 115 -88.0281
116 -89.4643 117 -88.5176 118 -88.4347 119 -88.3611 120 -89.0287
121 -89.0529 122 -88.3535 123 -88.0436 124 -88.8816 125 -89.0698
126 -88.5242 127 -88.3105 128 -89.0498 129-106.6843
E-fermi : 0.6549 XC(G=0): -5.7817 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1690 2.00000
2 -21.1477 2.00000
3 -21.1314 2.00000
4 -21.1021 2.00000
5 -21.0896 2.00000
6 -11.6927 2.00000
7 -11.0243 2.00000
8 -10.8231 2.00000
9 -10.7057 2.00000
10 -10.4729 2.00000
11 -10.4246 2.00000
12 -10.3736 2.00000
13 -10.3127 2.00000
14 -10.0346 2.00000
15 -9.9968 2.00000
16 -9.9914 2.00000
17 -9.9231 2.00000
18 -9.8219 2.00000
19 -9.7276 2.00000
20 -9.5833 2.00000
21 -9.5278 2.00000
22 -9.3586 2.00000
23 -9.3502 2.00000
24 -9.2961 2.00000
25 -9.2467 2.00000
26 -9.2283 2.00000
27 -9.1536 2.00000
28 -8.9920 2.00000
29 -8.9789 2.00000
30 -8.9470 2.00000
31 -8.8955 2.00000
32 -8.8785 2.00000
33 -8.8000 2.00000
34 -8.7642 2.00000
35 -8.7594 2.00000
36 -8.7030 2.00000
37 -8.6348 2.00000
38 -8.5881 2.00000
39 -8.5438 2.00000
40 -8.4910 2.00000
41 -8.4448 2.00000
42 -8.4262 2.00000
43 -8.3923 2.00000
44 -8.3812 2.00000
45 -8.3503 2.00000
46 -8.3274 2.00000
47 -8.2982 2.00000
48 -8.2230 2.00000
49 -8.2032 2.00000
50 -8.1728 2.00000
51 -8.1369 2.00000
52 -8.0775 2.00000
53 -7.9433 2.00000
54 -7.8523 2.00000
55 -7.7973 2.00000
56 -7.7899 2.00000
57 -7.7290 2.00000
58 -7.6896 2.00000
59 -7.5835 2.00000
60 -7.4459 2.00000
61 -7.2961 2.00000
62 -7.2885 2.00000
63 -7.1972 2.00000
64 -7.1676 2.00000
65 -7.0952 2.00000
66 -7.0489 2.00000
67 -7.0105 2.00000
68 -6.9519 2.00000
69 -6.8408 2.00000
70 -6.7465 2.00000
71 -6.6178 2.00000
72 -6.5975 2.00000
73 -6.5800 2.00000
74 -6.4686 2.00000
75 -6.4177 2.00000
76 -6.2814 2.00000
77 -6.2278 2.00000
78 -6.1997 2.00000
79 -6.1852 2.00000
80 -6.1483 2.00000
81 -6.1117 2.00000
82 -5.9907 2.00000
83 -5.9151 2.00000
84 -5.9002 2.00000
85 -5.8635 2.00000
86 -5.7746 2.00000
87 -5.7591 2.00000
88 -5.7043 2.00000
89 -5.6957 2.00000
90 -5.6908 2.00000
91 -5.6654 2.00000
92 -5.6445 2.00000
93 -5.5870 2.00000
94 -5.5606 2.00000
95 -5.5325 2.00000
96 -5.5199 2.00000
97 -5.4954 2.00000
98 -5.4487 2.00000
99 -5.3654 2.00000
100 -5.2897 2.00000
101 -5.2579 2.00000
102 -5.2445 2.00000
103 -5.1942 2.00000
104 -5.0838 2.00000
105 -4.9706 2.00000
106 -4.8969 2.00000
107 -4.7941 2.00000
108 -4.6154 2.00000
109 -4.5098 2.00000
110 -4.4744 2.00000
111 -4.4444 2.00000
112 -4.3871 2.00000
113 -4.3630 2.00000
114 -4.3304 2.00000
115 -4.2929 2.00000
116 -4.2214 2.00000
117 -4.2110 2.00000
118 -4.1913 2.00000
119 -4.0293 2.00000
120 -3.9948 2.00000
121 -3.9355 2.00000
122 -3.8594 2.00000
123 -3.8192 2.00000
124 -3.6607 2.00000
125 -3.5257 2.00000
126 -3.4733 2.00000
127 -3.4041 2.00000
128 -3.3320 2.00000
129 -3.2895 2.00000
130 -3.2578 2.00000
131 -3.2182 2.00000
132 -3.1907 2.00000
133 -3.1810 2.00000
134 -3.1231 2.00000
135 -3.1089 2.00000
136 -3.0709 2.00000
137 -3.0582 2.00000
138 -3.0311 2.00000
139 -3.0016 2.00000
140 -2.9848 2.00000
141 -2.9562 2.00000
142 -2.9314 2.00000
143 -2.9150 2.00000
144 -2.8870 2.00000
145 -2.8698 2.00000
146 -2.8487 2.00000
147 -2.7701 2.00000
148 -2.7473 2.00000
149 -2.7028 2.00000
150 -2.6663 2.00000
151 -2.6458 2.00000
152 -2.6193 2.00000
153 -2.6069 2.00000
154 -2.5912 2.00000
155 -2.5740 2.00000
156 -2.5570 2.00000
157 -2.5164 2.00000
158 -2.4982 2.00000
159 -2.4624 2.00000
160 -2.4476 2.00000
161 -2.3983 2.00000
162 -2.3890 2.00000
163 -2.3751 2.00000
164 -2.3522 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.557 37.061 -0.002 0.000 0.001 -0.004 0.001 0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1164: real time 0.1237
FORLOC: cpu time 0.2401: real time 0.2401
FORNL : cpu time 0.4143: real time 0.4172
STRESS: cpu time 1.2895: real time 1.2932
FORCOR: cpu time 0.4589: real time 0.4589
FORHAR: cpu time 0.2797: real time 0.2796
MIXING: cpu time 0.0106: real time 0.0106
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 36565.83035 37842.98728-46980.86457 -1.90633 -70.97637 82.38875
Hartree 40184.99997 40799.64283-38936.25560 0.69521 -38.55685 19.47327
E(xc) -1667.66875 -1668.61585 -1667.79151 0.01148 0.12374 -0.40313
Local -83296.89427-85274.74565 79368.79832 1.64687 111.19965 -109.73732
n-local 5043.10282 5133.59180 5018.09739 -0.58564 -3.47430 14.69206
augment -576.40765 -592.52854 -579.12151 0.11808 0.70537 -1.58514
Kinetic 3592.45529 3667.16459 3635.97002 -0.14656 -2.28482 -3.92636
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -30.9304584 31.1482406 -17.5156820 -0.1668893 -3.2635607 0.9021247
in kB -10.0669790 10.1378608 -5.7008532 -0.0543177 -1.0621956 0.2936158
external PRESSURE = -1.8766571 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.613E+00 -.273E+02 0.556E+02 -.753E+00 0.256E+02 -.581E+02 0.216E+00 0.221E+01 0.282E+01 0.673E-02 0.353E-02 -.509E-03
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-.139E+00 0.611E+00 0.316E+03 0.156E+00 -.667E+00 -.319E+03 -.289E-01 0.240E-01 0.243E+01 0.159E-01 -.115E-02 -.603E-03
-.698E+02 -.145E+02 -.391E+03 0.713E+02 0.147E+02 0.393E+03 -.107E+01 -.638E-02 -.231E+01 -.166E-02 -.247E-02 0.122E-02
-.424E+01 0.805E+01 -.523E+03 0.394E+01 -.660E+01 0.518E+03 0.416E-01 -.174E+01 0.421E+01 0.148E-01 -.963E-02 0.134E-01
-----------------------------------------------------------------------------------------------
0.108E+02 0.122E+01 -.705E+02 -.220E-12 -.728E-13 0.796E-12 -.107E+02 -.122E+01 0.707E+02 0.160E-01 -.270E-02 -.919E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.90485 2.02313 12.53972 0.066065 -0.017522 -0.063563
2.88020 1.92013 8.39306 -0.120991 0.016657 0.051389
0.96007 1.92013 7.02047 -0.027538 -0.035540 -0.066475
2.88220 1.93255 13.86532 0.068404 0.181253 -0.096956
0.94793 0.01800 11.20688 -0.012806 0.036895 0.004652
2.88020 0.00000 9.74976 -0.520054 -0.021274 0.069642
0.96007 0.00000 5.64686 0.047507 0.006798 0.075076
2.07940 0.03624 14.93416 -0.050808 -0.063995 -0.120081
0.90152 5.76189 12.58407 0.150083 0.001221 -0.016058
2.88020 5.76040 8.39306 -0.050320 -0.018883 0.059751
0.96007 5.76040 7.02047 -0.055888 -0.032913 0.050905
2.90822 5.76914 13.89130 0.164210 -0.039595 0.022694
0.95617 3.89582 11.11993 0.008654 -0.063040 0.065211
2.88020 3.84027 9.74976 -0.078781 0.012257 -0.033952
0.96007 3.84027 5.64686 0.075515 0.019801 -0.003594
4.00034 3.84665 14.63803 -0.095391 0.028243 0.007954
0.92976 9.60955 12.60868 -0.023361 0.020563 0.074359
2.88020 9.60067 8.39306 -0.036972 0.010161 0.092003
0.96007 9.60067 7.02047 -0.076113 0.108774 0.082197
2.95717 9.63034 13.86888 0.031229 -0.019570 -0.037278
0.94589 7.68129 11.19685 -0.011169 0.031931 0.036139
2.88020 7.68054 9.74976 -0.340497 0.050976 0.130518
0.96007 7.68054 5.64686 -0.008412 -0.003147 -0.110714
4.03220 7.69207 14.58138 -0.012225 -0.063589 0.027945
0.90687 13.40203 12.57280 -0.081224 -0.069496 -0.007383
2.88020 13.44094 8.39306 -0.154137 0.008628 0.070703
0.96007 13.44094 7.02047 -0.076328 0.024469 -0.061090
2.87525 13.45693 13.91231 0.086554 -0.022355 -0.078110
0.94006 11.50854 11.16644 0.008680 0.026101 0.034292
2.88020 11.52081 9.74976 -0.200632 0.011416 0.128313
0.96007 11.52081 5.64686 0.088912 -0.011578 -0.014911
3.99853 11.54813 14.66111 -0.014550 0.032891 0.063583
4.80809 1.82422 12.46655 -0.028668 0.180094 -0.020160
6.72047 1.92013 8.39306 0.134182 0.021710 0.032516
4.80034 1.92013 7.02047 0.004507 -0.021887 -0.002661
6.67346 2.02238 13.88758 0.039708 0.133222 -0.037574
4.80016 0.00346 11.04668 -0.018850 -0.082138 0.036361
6.72047 0.00000 9.74976 0.475515 -0.054290 0.098273
4.80034 0.00000 5.64686 0.020723 0.004585 -0.000323
7.61564 0.02546 14.65290 0.114424 -0.049710 0.141097
4.83908 5.74243 12.40518 -0.033317 0.022878 -0.087751
6.72047 5.76040 8.39306 0.044563 0.003525 0.024287
4.80034 5.76040 7.02047 0.003205 0.000323 -0.034899
6.60339 5.76797 13.96525 0.070181 -0.093199 0.028218
4.79678 3.78786 11.09973 0.010907 -0.074405 0.177530
6.72047 3.84027 9.74976 0.064702 0.010687 0.051545
4.80034 3.84027 5.64686 0.010269 0.012178 -0.006882
6.21962 3.84566 15.38422 -0.059777 0.025949 -0.169515
4.86631 9.62758 12.38239 -0.160721 0.049464 -0.165687
6.72047 9.60067 8.39306 0.020156 -0.019003 0.062140
4.80034 9.60067 7.02047 0.008135 -0.002936 -0.014843
6.58386 9.63890 13.97421 0.065184 -0.084876 0.100040
4.80590 7.68394 11.07418 -0.007641 -0.025737 0.056337
6.72047 7.68054 9.74976 0.361010 0.055016 0.048207
4.80034 7.68054 5.64686 0.020535 0.004661 0.065630
6.22706 7.69144 15.33668 -0.080593 0.044409 -0.117110
4.82421 13.55039 12.50148 -0.113531 -0.124802 -0.094037
6.72047 13.44094 8.39306 0.157938 0.014654 0.038949
4.80034 13.44094 7.02047 0.017538 -0.001447 -0.023871
6.68222 13.35773 13.94202 0.052375 -0.031720 -0.015029
4.80064 11.59950 11.10697 0.007772 0.011143 0.183016
6.72047 11.52081 9.74976 0.226328 0.042699 0.200032
4.80034 11.52081 5.64686 -0.008167 0.004423 -0.000186
6.21538 11.52848 15.41680 -0.070644 0.025695 -0.086682
8.64161 2.03640 12.52333 -0.035777 -0.026901 -0.054574
10.56074 1.92013 8.39306 -0.081659 0.029801 -0.009123
8.64061 1.92013 7.02047 -0.000919 -0.036507 -0.057732
10.44227 1.76970 14.03192 -0.009493 -0.130402 0.074868
8.63665 0.01550 11.22849 0.042565 -0.008773 -0.126957
10.56074 0.00000 9.74976 -0.665159 -0.013868 0.269965
8.64061 0.00000 5.64686 -0.021662 -0.002509 0.023304
9.76810 0.06935 15.62298 -0.005256 0.120111 -0.346138
8.59210 5.77794 12.60963 -0.166241 0.005632 -0.095153
10.56074 5.76040 8.39306 0.068182 -0.061018 0.035708
8.64061 5.76040 7.02047 0.063013 0.002690 0.055018
10.65242 5.74723 13.75129 0.096572 -0.105448 0.104809
8.64670 3.91892 11.12973 -0.026882 -0.050869 -0.009415
10.56074 3.84027 9.74976 0.089710 -0.097537 0.252218
8.64061 3.84027 5.64686 -0.043917 -0.013684 -0.008972
11.57454 3.74217 14.56503 -0.084930 0.017042 -0.079405
8.57052 9.60823 12.65108 0.210484 0.015111 -0.038962
10.56074 9.60067 8.39306 0.127759 -0.137968 -0.001407
8.64061 9.60067 7.02047 0.030324 0.103672 0.069311
10.45128 9.66050 14.26020 0.024765 0.056313 -0.121270
8.64007 7.68944 11.20068 -0.008576 0.084635 0.137775
10.56074 7.68054 9.74976 -0.687178 0.186850 0.113909
8.64061 7.68054 5.64686 0.010427 -0.011230 -0.092992
11.30837 7.62154 15.08841 -0.096408 -0.193560 0.117166
8.66698 13.39341 12.59793 0.102692 0.004091 -0.082443
10.56074 13.44094 8.39306 -0.144088 -0.034900 -0.161079
8.64061 13.44094 7.02047 0.006688 0.096169 -0.066340
10.47467 13.66043 14.16902 0.071402 -0.226091 -0.031131
8.66208 11.50862 11.18456 -0.030575 -0.071490 -0.007634
10.56074 11.52081 9.74976 -0.604735 0.101970 0.106945
8.64061 11.52081 5.64686 -0.026001 -0.021081 0.013931
11.17981 11.63617 15.51349 -0.219355 0.190765 -0.296704
12.44677 1.73637 12.67761 0.003250 0.303402 -0.108005
14.40101 1.92013 8.39306 0.037962 0.064179 -0.043546
12.48088 1.92013 7.02047 0.029861 -0.037262 0.111136
14.41806 1.91546 14.04085 0.016435 0.051778 0.020987
12.48150 -0.03541 11.03033 -0.035221 0.453975 -0.061500
14.40101 0.00000 9.74976 0.572981 0.001992 0.209527
12.48088 0.00000 5.64686 0.003237 0.035678 -0.106319
15.18691 0.10628 15.39408 -0.097705 -0.007974 -0.105006
12.47808 5.67384 12.28486 0.093650 -0.120490 -0.124171
14.40101 5.76040 8.39306 -0.090437 -0.035276 0.023303
12.48088 5.76040 7.02047 -0.015188 0.039236 0.036218
14.24830 5.61101 13.84523 0.000777 -0.079136 -0.134477
12.46758 3.65659 11.16742 0.082329 -0.035018 -0.217941
14.40101 3.84027 9.74976 -0.239508 -0.181388 0.300982
12.48088 3.84027 5.64686 -0.028488 0.041849 -0.095684
13.77786 3.83136 15.35209 0.046271 -0.152351 -0.138700
12.44701 8.56160 13.16980 0.100467 -0.111299 -0.614435
14.40101 9.60067 8.39306 -0.100938 -0.117120 -0.043674
12.48088 9.60067 7.02047 -0.035102 0.048585 0.066156
14.46342 9.66027 14.26865 0.180619 0.163697 -0.090147
12.48281 7.61340 11.00679 -0.000306 -0.178235 0.548277
14.40101 7.68054 9.74976 0.614480 0.212764 0.072594
12.48088 7.68054 5.64686 0.070700 -0.038457 0.005291
13.70094 7.59432 15.00190 -0.107724 -0.076704 0.216067
12.49869 14.09253 12.93632 -0.273194 -0.321391 -0.100215
14.40101 13.44094 8.39306 0.135998 0.005644 -0.206051
12.48088 13.44094 7.02047 0.020933 -0.015761 0.180139
14.45421 13.59712 14.14917 0.213169 -0.255458 0.079859
12.47663 12.12119 10.87586 0.082391 0.534934 0.261958
14.40101 11.52081 9.74976 0.482511 0.096986 0.092304
12.48088 11.52081 5.64686 0.003803 -0.033213 -0.138232
13.70277 11.63365 15.54488 0.400041 0.117796 -0.103245
12.50446 11.25490 13.22144 -0.249387 -0.294680 -0.385078
-----------------------------------------------------------------------------------
total drift: 0.036385 0.001208 0.020136
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -639.9673442427 eV
energy without entropy= -639.9779139997 energy(sigma->0) = -639.97086750
d Force = 0.9404180E-01[-0.102E-01, 0.198E+00] d Energy = 0.1052638E+00-0.112E-01
d Force = 0.2152333E+02[ 0.230E+02, 0.200E+02] d Ewald = 0.2159502E+02-0.717E-01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2496: real time 0.2495
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1955: real time 0.1954
FEWALD: cpu time 0.0141: real time 0.0141
ORTHCH: cpu time 0.4439: real time 0.4494
LOOP+: cpu time 33.5086: real time 33.7291
----------------------------------------- Iteration 27( 1) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.4106: real time 2.4238
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1176: real time 0.1240
MIXING: cpu time 0.0065: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.7823: real time 2.8016
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3681394E-01 (-0.2446250E+01)
number of electron 526.0000063 magnetization
augmentation part -22.6846632 magnetization
free energy = -0.640004162032E+03 energy without entropy= -0.640015944265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.5556: real time 2.5706
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1233
MIXING: cpu time 0.0068: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9260: real time 2.9478
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.8066850E-01 (-0.8476568E-01)
number of electron 526.0000063 magnetization
augmentation part -22.6725340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9126
0.9126
free energy = -0.640084830537E+03 energy without entropy= -0.640098552849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
POTLOK: cpu time 0.2164: real time 0.2164
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7152: real time 2.7295
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1234
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.0846: real time 3.1061
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3870531E-02 (-0.5878770E-02)
number of electron 526.0000063 magnetization
augmentation part -22.6741129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6612
0.6612 0.6612
free energy = -0.640088701068E+03 energy without entropy= -0.640098976379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
POTLOK: cpu time 0.2166: real time 0.2165
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6800: real time 2.6935
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1235
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0500: real time 3.0706
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.2652916E-02 (-0.1488850E-02)
number of electron 526.0000063 magnetization
augmentation part -22.6735365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7991
1.0399 1.0399 0.3177
free energy = -0.640086048152E+03 energy without entropy= -0.640097496892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
POTLOK: cpu time 0.2162: real time 0.2162
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.8377: real time 2.8520
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1238
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.2078: real time 3.2294
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.7575824E-04 (-0.4580408E-03)
number of electron 526.0000063 magnetization
augmentation part -22.6735147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9575
1.4320 1.4320 0.6761 0.2899
free energy = -0.640085972394E+03 energy without entropy= -0.640099195580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
POTLOK: cpu time 0.2164: real time 0.2163
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7485: real time 2.7622
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1242
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.1189: real time 3.1403
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.2463400E-03 (-0.2474968E-03)
number of electron 526.0000063 magnetization
augmentation part -22.6747269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0236
2.0406 1.2245 1.1367 0.4266 0.2898
free energy = -0.640085726054E+03 energy without entropy= -0.640096043230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0289: real time 0.0288
EDDAV: cpu time 2.5663: real time 2.5798
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1234
MIXING: cpu time 0.0090: real time 0.0089
--------------------------------------------
LOOP: cpu time 2.9382: real time 2.9590
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.3680289E-04 (-0.9840973E-04)
number of electron 526.0000063 magnetization
augmentation part -22.6744082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9952
2.3174 1.0880 1.0880 0.7915 0.2898 0.3965
free energy = -0.640085689251E+03 energy without entropy= -0.640097535158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 8) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2172
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5488: real time 2.5624
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1161: real time 0.1233
MIXING: cpu time 0.0092: real time 0.0092
--------------------------------------------
LOOP: cpu time 2.9210: real time 2.9417
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3175737E-06 (-0.2474643E-04)
number of electron 526.0000063 magnetization
augmentation part -22.6743624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9684
2.3975 1.1661 1.1661 0.9049 0.2886 0.4278 0.4278
free energy = -0.640085689568E+03 energy without entropy= -0.640097195354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 9) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2166
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.0835: real time 2.0985
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.3295: real time 2.3444
eigenvalue-minimisations : 560
total energy-change (2. order) : 0.2461806E-05 (-0.4574594E-05)
number of electron 526.0000063 magnetization
augmentation part -22.6743624 magnetization
free energy = -0.640085687107E+03 energy without entropy= -0.640097157907E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5420 2 -88.2834 3 -87.9991 4 -88.6243 5 -88.5859
6 -88.3070 7 -88.3603 8 -88.9229 9 -88.7841 10 -88.2910
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116 -89.4667 117 -88.5019 118 -88.4369 119 -88.3599 120 -89.0177
121 -89.0462 122 -88.3467 123 -88.0421 124 -88.8681 125 -89.0719
126 -88.5309 127 -88.3110 128 -89.0345 129-106.6422
E-fermi : 0.6517 XC(G=0): -5.7809 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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240 0.0555 2.00021
241 0.0627 2.00025
242 0.0809 2.00041
243 0.0935 2.00057
244 0.1068 2.00080
245 0.1510 2.00228
246 0.1733 2.00370
247 0.1980 2.00611
248 0.2210 2.00944
249 0.3766 2.06526
250 0.3791 2.06605
251 0.3936 2.06968
252 0.4061 2.07091
253 0.4283 2.06681
254 0.4784 2.01046
255 0.4974 1.96492
256 0.5085 1.93063
257 0.5110 1.92236
258 0.5205 1.88734
259 0.5258 1.86561
260 0.5398 1.80197
261 0.5580 1.70509
262 0.5706 1.62796
263 0.5814 1.55669
264 0.6263 1.21330
265 0.7636 0.19825
266 0.7898 0.08721
267 0.8780 -0.06788
268 0.9765 -0.04392
269 1.0344 -0.02093
270 1.1705 -0.00151
271 1.2763 -0.00009
272 1.3207 -0.00002
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324 3.1678 -0.00000
325 3.2032 -0.00000
326 3.2288 -0.00000
327 3.2603 -0.00000
328 3.2862 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.032 26.557 -0.002 0.000 0.001 -0.003 0.001 0.001
26.557 37.061 -0.002 0.001 0.001 -0.004 0.001 0.002
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0.000 0.001 -0.000 4.269 0.000 -0.000 7.960 0.001
0.001 0.001 -0.000 0.000 4.269 -0.000 0.001 7.960
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0.001 0.001 -0.000 7.960 0.001 -0.001 14.852 0.001
0.001 0.002 -0.000 0.001 7.960 -0.001 0.001 14.852
total augmentation occupancy for first ion, spin component: 1
5.733 -2.184 0.027 -0.010 0.091 -0.006 -0.003 -0.029
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0.027 0.009 3.230 -0.122 0.024 -0.771 0.036 -0.006
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1161: real time 0.1232
FORLOC: cpu time 0.2394: real time 0.2395
FORNL : cpu time 0.4161: real time 0.4184
STRESS: cpu time 1.2805: real time 1.2851
FORCOR: cpu time 0.4586: real time 0.4586
FORHAR: cpu time 0.2804: real time 0.2803
MIXING: cpu time 0.0100: real time 0.0100
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 36580.03482 37891.08147-47020.31197 -3.63309 -77.51988 80.18895
Hartree 40211.14394 40834.91921-38973.11173 -0.55342 -42.98724 19.24570
E(xc) -1667.40854 -1668.49729 -1667.63562 0.00734 0.10041 -0.38341
Local -83336.77047-85357.69281 79445.72057 4.59246 121.83532 -107.42302
n-local 5040.02039 5135.14799 5017.13310 -0.53162 -3.39713 14.21909
augment -576.40643 -593.07820 -578.92674 0.10681 0.75250 -1.54639
Kinetic 3592.99198 3666.16768 3634.33681 -0.11639 -2.47173 -3.97801
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -32.7425369 31.6998275 -19.1438030 -0.1279156 -3.6877297 0.3228951
in kB -10.6567587 10.3173866 -6.2307600 -0.0416329 -1.2002505 0.1050931
external PRESSURE = -2.1900440 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.117E+01 0.857E+00 -.357E+01 0.123E+01 -.341E+01 0.297E+01 -.341E-01 0.237E+01 0.751E+00 -.437E-02 -.678E-03 0.457E-02
-.127E+02 0.407E+01 0.623E+02 0.123E+02 -.408E+01 -.630E+02 0.911E+00 0.223E+00 0.852E+00 -.617E-02 0.375E-03 0.839E-03
-.112E-01 0.150E+01 0.315E+03 0.213E+00 -.157E+01 -.317E+03 -.122E+00 0.416E-01 0.182E+01 -.839E-02 0.210E-02 0.103E-02
-.535E+02 0.352E+02 -.332E+03 0.541E+02 -.353E+02 0.331E+03 -.703E+00 0.213E+00 0.109E+01 -.172E-02 -.317E-02 0.284E-02
-.472E+00 -.693E+02 -.157E+03 0.543E+00 0.708E+02 0.158E+03 -.203E+00 -.185E+01 -.247E+00 -.491E-02 -.259E-02 -.907E-02
-.955E+01 -.426E+01 0.160E+03 0.982E+01 0.419E+01 -.160E+03 -.105E+00 0.551E-01 -.268E+00 -.132E-01 -.906E-03 0.280E-02
-.143E+00 -.216E+01 0.244E+03 0.174E+00 0.212E+01 -.245E+03 0.152E-03 0.319E-01 0.949E+00 -.986E-02 -.510E-03 -.168E-02
-.426E+02 -.280E+02 -.259E+03 0.433E+02 0.298E+02 0.258E+03 -.648E+00 -.202E+01 0.580E+00 0.105E-02 -.605E-03 -.124E-02
0.372E+00 -.303E+02 0.542E+02 -.520E+00 0.288E+02 -.562E+02 0.249E+00 0.171E+01 0.208E+01 -.474E-02 0.140E-01 0.319E-02
-.175E+02 0.110E+02 0.752E+02 0.181E+02 -.105E+02 -.762E+02 -.335E+00 -.320E+00 0.117E+01 -.298E-02 0.225E-02 -.153E-02
-.147E+00 0.691E+00 0.316E+03 0.190E+00 -.751E+00 -.319E+03 -.293E-01 0.276E-01 0.241E+01 -.977E-02 -.720E-03 0.146E-02
-.674E+02 -.157E+02 -.388E+03 0.688E+02 0.158E+02 0.390E+03 -.116E+01 -.673E-01 -.240E+01 0.956E-03 0.893E-05 -.891E-03
-.561E+01 0.904E+01 -.516E+03 0.540E+01 -.735E+01 0.511E+03 -.113E-01 -.187E+01 0.490E+01 -.940E-02 0.535E-02 -.265E-02
-----------------------------------------------------------------------------------------------
0.104E+02 0.215E+01 -.692E+02 -.242E-12 -.533E-14 0.114E-12 -.103E+02 -.215E+01 0.692E+02 -.195E-02 0.879E-02 0.511E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.89806 2.02553 12.54134 0.073331 -0.041358 -0.048814
2.88020 1.92013 8.39306 -0.117375 0.016610 0.058147
0.96007 1.92013 7.02047 -0.023715 -0.031611 -0.069066
2.88360 1.94478 13.85629 0.022451 0.091548 -0.041873
0.94628 0.01948 11.20901 0.000675 0.005854 0.014712
2.88020 0.00000 9.74976 -0.534250 -0.019059 0.074314
0.96007 0.00000 5.64686 0.042891 0.003535 0.081993
2.07685 0.03615 14.92010 -0.069866 -0.005102 -0.152930
0.89863 5.76077 12.58351 0.166421 0.001421 0.005856
2.88020 5.76040 8.39306 -0.052977 -0.019284 0.066912
0.96007 5.76040 7.02047 -0.051616 -0.033653 0.054282
2.90799 5.77062 13.89356 0.151814 -0.031488 0.019294
0.95455 3.89487 11.12245 0.022969 -0.047620 0.021547
2.88020 3.84027 9.74976 -0.076975 0.012572 -0.005698
0.96007 3.84027 5.64686 0.074452 0.020420 -0.003298
4.01634 3.85266 14.62011 -0.098743 0.031610 0.065378
0.92539 9.60930 12.61563 0.010410 0.014432 0.047487
2.88020 9.60067 8.39306 -0.037187 0.014027 0.097238
0.96007 9.60067 7.02047 -0.063014 0.107535 0.081761
2.95925 9.62667 13.86710 0.047435 -0.014411 -0.013859
0.94311 7.68136 11.20164 0.013230 0.048461 -0.004805
2.88020 7.68054 9.74976 -0.337750 0.049540 0.177002
0.96007 7.68054 5.64686 -0.015609 -0.000974 -0.114854
4.04044 7.68855 14.58114 -0.022864 -0.036916 0.027131
0.90734 13.39809 12.57690 -0.035201 -0.034160 -0.047904
2.88020 13.44094 8.39306 -0.156256 0.007582 0.074551
0.96007 13.44094 7.02047 -0.065591 0.033706 -0.076819
2.88239 13.45265 13.90933 0.050910 -0.010172 -0.068959
0.93880 11.50753 11.16952 0.022989 0.011886 0.001089
2.88020 11.52081 9.74976 -0.191099 0.002093 0.165944
0.96007 11.52081 5.64686 0.083113 -0.008991 -0.010273
4.00761 11.54462 14.65725 -0.020237 0.013314 0.076307
4.80707 1.82804 12.46270 0.008959 0.103770 -0.014007
6.72047 1.92013 8.39306 0.130031 0.022231 0.035592
4.80034 1.92013 7.02047 0.003464 -0.024510 -0.007599
6.67464 2.03006 13.88473 0.044250 0.064526 -0.031427
4.80093 0.00105 11.04504 -0.023084 -0.046304 0.050315
6.72047 0.00000 9.74976 0.485125 -0.058439 0.084678
4.80034 0.00000 5.64686 0.020347 0.006544 0.006612
7.61914 0.02595 14.64920 0.043533 -0.024503 0.097930
4.84365 5.74446 12.40985 0.005677 -0.002600 -0.046308
6.72047 5.76040 8.39306 0.045392 -0.000007 0.027335
4.80034 5.76040 7.02047 0.002944 -0.000054 -0.039083
6.61463 5.76307 13.97374 -0.011799 -0.052309 0.003084
4.79798 3.78876 11.10397 0.000697 -0.035114 0.117065
6.72047 3.84027 9.74976 0.061399 0.012391 0.057697
4.80034 3.84027 5.64686 0.010361 0.012996 -0.005972
6.23048 3.84372 15.39391 -0.098547 0.025398 -0.178777
4.86771 9.62619 12.38116 -0.087686 0.045257 -0.054204
6.72047 9.60067 8.39306 0.017075 -0.017637 0.062623
4.80034 9.60067 7.02047 0.007371 -0.002956 -0.018080
6.58928 9.63891 13.98657 0.021801 -0.063132 -0.015067
4.80745 7.68253 11.08010 -0.022180 -0.023062 -0.026622
6.72047 7.68054 9.74976 0.352983 0.057115 0.070845
4.80034 7.68054 5.64686 0.019157 0.003100 0.071302
6.23440 7.69211 15.34459 -0.094893 0.000546 -0.121465
4.82493 13.54676 12.49634 -0.071168 -0.101347 -0.045964
6.72047 13.44094 8.39306 0.155553 0.014223 0.039860
4.80034 13.44094 7.02047 0.017954 -0.000901 -0.027271
6.68362 13.35628 13.94278 0.049260 -0.006597 -0.046415
4.80290 11.59515 11.11076 -0.017310 0.026349 0.102555
6.72047 11.52081 9.74976 0.209569 0.036267 0.197870
4.80034 11.52081 5.64686 -0.009175 0.005615 0.006036
6.22305 11.53403 15.42412 -0.099566 0.000529 -0.093176
8.64017 2.03970 12.52216 -0.007714 -0.056964 -0.042647
10.56074 1.92013 8.39306 -0.082704 0.029057 -0.011984
8.64061 1.92013 7.02047 -0.004447 -0.031093 -0.063947
10.43946 1.76347 14.03488 0.007381 -0.064644 0.001337
8.63603 0.01581 11.22815 0.048757 -0.020385 -0.103677
10.56074 0.00000 9.74976 -0.703496 -0.007462 0.230641
8.64061 0.00000 5.64686 -0.015586 -0.005526 0.034009
9.76651 0.06300 15.61107 0.044737 0.072740 -0.310054
8.58833 5.77764 12.60694 -0.072270 0.012097 -0.051987
10.56074 5.76040 8.39306 0.075793 -0.060825 0.046933
8.64061 5.76040 7.02047 0.059586 0.003559 0.055295
10.65797 5.74236 13.74463 0.042999 -0.072228 0.039796
8.64559 3.92125 11.13120 -0.014227 -0.065387 -0.053942
10.56074 3.84027 9.74976 0.075257 -0.098952 0.248722
8.64061 3.84027 5.64686 -0.042839 -0.013292 -0.005979
11.58058 3.73804 14.54589 -0.089013 -0.047089 -0.039474
8.57199 9.60890 12.65003 0.171353 0.017976 0.004025
10.56074 9.60067 8.39306 0.157088 -0.126092 0.030555
8.64061 9.60067 7.02047 0.021664 0.101077 0.069311
10.44596 9.66143 14.26373 0.080330 -0.037040 -0.118866
8.63796 7.69066 11.20526 0.005575 0.079433 0.077264
10.56074 7.68054 9.74976 -0.662001 0.180487 0.172815
8.64061 7.68054 5.64686 0.010302 -0.010973 -0.095079
11.29929 7.60676 15.10680 -0.073692 -0.072698 0.009800
8.66955 13.38971 12.59876 0.081315 0.018872 -0.098080
10.56074 13.44094 8.39306 -0.158973 -0.058205 -0.156036
8.64061 13.44094 7.02047 -0.006754 0.103367 -0.086883
10.48074 13.64558 14.16536 0.012624 -0.177111 -0.042150
8.65844 11.50668 11.18250 0.001570 -0.054193 -0.020822
10.56074 11.52081 9.74976 -0.417418 0.208702 0.235376
8.64061 11.52081 5.64686 -0.018583 -0.016969 0.022154
11.17634 11.63858 15.50783 -0.089542 0.130070 -0.387173
12.44280 1.73754 12.67100 0.005611 0.312105 -0.092686
14.40101 1.92013 8.39306 0.040203 0.063645 -0.044534
12.48088 1.92013 7.02047 0.030351 -0.037022 0.105815
14.41118 1.91553 14.04565 0.031373 0.034879 -0.037762
12.48093 -0.03058 11.02204 -0.043236 0.551884 0.052197
14.40101 0.00000 9.74976 0.603797 0.003533 0.175792
12.48088 0.00000 5.64686 0.003886 0.030287 -0.099761
15.18171 0.10660 15.39604 -0.049783 -0.038764 -0.117859
12.47887 5.67960 12.26694 0.083813 -0.255817 -0.014766
14.40101 5.76040 8.39306 -0.097063 -0.032140 0.034359
12.48088 5.76040 7.02047 -0.012032 0.031503 0.027492
14.24240 5.60426 13.83853 0.004114 -0.036280 -0.114787
12.46957 3.65273 11.16312 0.056138 0.014505 -0.190564
14.40101 3.84027 9.74976 -0.218651 -0.186607 0.282813
12.48088 3.84027 5.64686 -0.028999 0.046427 -0.086575
13.77786 3.82839 15.35278 0.034902 -0.126166 -0.132365
12.44316 8.53484 13.16717 0.103062 -0.082378 -0.248532
14.40101 9.60067 8.39306 -0.126523 -0.111410 -0.011027
12.48088 9.60067 7.02047 -0.033580 0.038741 0.051614
14.46717 9.66008 14.27863 0.108952 0.064494 -0.061233
12.48188 7.62300 11.02326 0.021742 -0.182794 0.156852
14.40101 7.68054 9.74976 0.557934 0.214228 0.128056
12.48088 7.68054 5.64686 0.070864 -0.028857 0.009459
13.70059 7.58138 15.01807 -0.101597 0.022273 0.114076
12.49174 14.06912 12.91458 -0.135880 -0.351143 -0.070283
14.40101 13.44094 8.39306 0.155447 -0.015656 -0.202659
12.48088 13.44094 7.02047 0.021476 -0.008235 0.172418
14.46134 13.59223 14.14899 0.064051 -0.224280 0.026775
12.47434 12.23444 10.89036 0.095657 0.218293 0.089061
14.40101 11.52081 9.74976 0.268976 0.217538 0.233613
12.48088 11.52081 5.64686 0.003664 -0.032771 -0.132405
13.70266 11.63904 15.53959 0.282033 0.064814 -0.250701
12.50419 11.20374 13.18323 -0.228032 -0.167869 -0.152903
-----------------------------------------------------------------------------------
total drift: 0.029787 0.004488 0.022302
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.0856871067 eV
energy without entropy= -640.0971579073 energy(sigma->0) = -640.08951071
d Force = 0.1160642E+00[ 0.710E-01, 0.161E+00] d Energy = 0.1183429E+00-0.228E-02
d Force =-0.2286431E+02[-0.225E+02,-0.232E+02] d Ewald =-0.2285111E+02-0.132E-01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2499: real time 0.2498
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.118343 1 .order -0.116064 -0.161177 -0.070952
(g-gl).g = 0.125E+00 g.g = 0.182E+00 gl.gl = 0.124E+00
g(Force) = 0.182E+00 g(Stress)= 0.000E+00 ortho =-0.497E-02
gamma = 1.00824
trial = 0.91236
opt step = 1.48768 (harmonic = 1.62982) maximal distance =0.18466918
next E = -640.108629 (d E = -0.14128)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1951: real time 0.1951
FEWALD: cpu time 0.0141: real time 0.0141
ORTHCH: cpu time 0.4479: real time 0.4532
LOOP+: cpu time 30.1104: real time 30.3129
----------------------------------------- Iteration 28( 1) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3841: real time 2.3978
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1159: real time 0.1229
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7543: real time 2.7749
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.6660311E-02 (-0.9605977E+00)
number of electron 526.0000071 magnetization
augmentation part -22.6858013 magnetization
free energy = -0.640079029258E+03 energy without entropy= -0.640091317190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
POTLOK: cpu time 0.2164: real time 0.2163
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5485: real time 2.5622
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1240
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9178: real time 2.9388
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3064808E-01 (-0.3234066E-01)
number of electron 526.0000071 magnetization
augmentation part -22.6736063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8514
0.8514
free energy = -0.640109677340E+03 energy without entropy= -0.640123495630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2170
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6539: real time 2.6689
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1243
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.0237: real time 3.0469
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.3865050E-03 (-0.1411427E-02)
number of electron 526.0000071 magnetization
augmentation part -22.6763245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7345
0.7345 0.7345
free energy = -0.640110063845E+03 energy without entropy= -0.640121558849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
POTLOK: cpu time 0.2143: real time 0.2142
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.6382: real time 2.6528
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1235
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0055: real time 3.0273
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.6896106E-03 (-0.5198218E-03)
number of electron 526.0000071 magnetization
augmentation part -22.6759132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9100
1.2014 1.2014 0.3273
free energy = -0.640109374234E+03 energy without entropy= -0.640121734551E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7265: real time 2.7417
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1238
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.0974: real time 3.1199
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1565718E-04 (-0.2663580E-03)
number of electron 526.0000071 magnetization
augmentation part -22.6759125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9492
1.4572 1.4572 0.5910 0.2914
free energy = -0.640109358577E+03 energy without entropy= -0.640123113438E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7103: real time 2.7250
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1238
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 3.0818: real time 3.1039
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.2053953E-03 (-0.1244650E-03)
number of electron 526.0000071 magnetization
augmentation part -22.6766390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0360
2.2035 1.1969 1.0715 0.4181 0.2901
free energy = -0.640109153182E+03 energy without entropy= -0.640121093733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5297: real time 2.5436
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1243
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 2.9018: real time 2.9235
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2126909E-04 (-0.3209632E-04)
number of electron 526.0000071 magnetization
augmentation part -22.6765398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9796
2.3642 1.1307 1.1307 0.5632 0.2924 0.3965
free energy = -0.640109174451E+03 energy without entropy= -0.640121556390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 8) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2175
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 2.2440: real time 2.2577
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.4911: real time 2.5051
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.5645852E-05 (-0.9263968E-05)
number of electron 526.0000071 magnetization
augmentation part -22.6765398 magnetization
free energy = -0.640109168805E+03 energy without entropy= -0.640121562104E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5421 2 -88.2847 3 -88.0010 4 -88.6219 5 -88.5887
6 -88.3085 7 -88.3632 8 -88.9419 9 -88.7824 10 -88.2921
11 -87.9906 12 -88.7287 13 -88.3581 14 -88.2795 15 -88.3170
16 -89.1350 17 -89.0362 18 -88.3093 19 -88.0189 20 -88.7316
21 -88.6495 22 -88.3647 23 -88.3023 24 -89.1628 25 -88.6789
26 -88.3006 27 -88.0004 28 -88.7193 29 -88.5372 30 -88.3585
31 -88.3262 32 -89.1629 33 -88.4517 34 -88.2661 35 -88.0068
36 -88.4659 37 -88.1992 38 -88.3034 39 -88.3165 40 -88.9428
41 -88.5207 42 -88.2749 43 -88.0151 44 -88.5131 45 -88.3602
46 -88.2653 47 -88.3138 48 -88.2333 49 -88.4844 50 -88.2911
51 -88.0291 52 -88.5224 53 -88.2754 54 -88.3099 55 -88.3955
56 -88.1318 57 -88.5401 58 -88.2703 59 -88.0250 60 -88.5312
61 -88.3889 62 -88.3305 63 -88.3427 64 -88.2478 65 -88.4736
66 -88.3192 67 -87.9764 68 -88.5997 69 -88.5832 70 -88.4163
71 -88.3253 72 -88.2239 73 -88.6066 74 -88.3120 75 -87.9844
76 -88.6401 77 -88.3515 78 -88.3138 79 -88.3086 80 -88.9209
81 -88.8399 82 -88.3854 83 -88.0312 84 -89.4492 85 -88.5611
86 -88.4232 87 -88.3077 88 -89.0787 89 -88.5989 90 -88.3450
91 -87.9907 92 -88.8195 93 -88.4991 94 -88.5167 95 -88.3523
96 -88.9920 97 -88.7712 98 -88.3142 99 -88.0183 100 -88.6024
101 -88.6357 102 -88.4068 103 -88.3303 104 -88.3410 105 -88.3091
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1163: real time 0.1232
FORLOC: cpu time 0.2394: real time 0.2394
FORNL : cpu time 0.4289: real time 0.4327
STRESS: cpu time 1.2795: real time 1.2847
FORCOR: cpu time 0.4581: real time 0.4580
FORHAR: cpu time 0.2801: real time 0.2800
MIXING: cpu time 0.0099: real time 0.0099
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 36588.80818 37921.90277-47045.85769 -4.66026 -80.57724 78.69106
Hartree 40227.46378 40857.51095-38996.80122 -1.31882 -45.31979 19.12851
E(xc) -1667.24601 -1668.42112 -1667.54263 0.00511 0.08366 -0.37041
Local -83361.59613-85410.80565 79495.35691 6.36853 127.02647 -105.87085
n-local 5038.19346 5136.19435 5016.59799 -0.50399 -3.26545 13.90824
augment -576.42477 -593.39679 -578.81316 0.09879 0.75655 -1.51510
Kinetic 3593.38112 3665.44629 3633.42116 -0.10088 -2.54475 -4.01956
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -33.7686035 32.0825691 -19.9868699 -0.1115154 -3.8405551 -0.0481130
in kB -10.9907140 10.4419580 -6.5051541 -0.0362951 -1.2499908 -0.0156594
external PRESSURE = -2.3513034 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.101E+02 0.263E+01 -.684E+02 -.995E-13 0.604E-13 0.909E-12 -.101E+02 -.263E+01 0.682E+02 0.129E-01 0.429E-02 0.184E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.89378 2.02704 12.54236 0.078334 -0.056603 -0.038958
2.88020 1.92013 8.39306 -0.113587 0.016827 0.061497
0.96007 1.92013 7.02047 -0.021993 -0.029064 -0.071898
2.88448 1.95249 13.85060 -0.008231 0.033606 -0.008475
0.94524 0.02041 11.21035 0.008405 -0.012256 0.022278
2.88020 0.00000 9.74976 -0.543694 -0.017676 0.076934
0.96007 0.00000 5.64686 0.039846 0.001813 0.088006
2.07524 0.03609 14.91124 -0.079561 0.032110 -0.171317
0.89682 5.76006 12.58316 0.176399 0.001492 0.018698
2.88020 5.76040 8.39306 -0.053995 -0.019762 0.070734
0.96007 5.76040 7.02047 -0.050669 -0.032269 0.055266
2.90784 5.77155 13.89498 0.145578 -0.026828 0.017921
0.95352 3.89426 11.12404 0.031828 -0.037573 -0.006334
2.88020 3.84027 9.74976 -0.076426 0.012747 0.011967
0.96007 3.84027 5.64686 0.074256 0.020527 -0.001850
4.02644 3.85645 14.60881 -0.101217 0.034047 0.101774
0.92264 9.60914 12.62001 0.031548 0.009812 0.030954
2.88020 9.60067 8.39306 -0.036104 0.016445 0.100533
0.96007 9.60067 7.02047 -0.056115 0.105428 0.080726
2.96055 9.62435 13.86598 0.058079 -0.011398 0.000747
0.94136 7.68140 11.20466 0.028351 0.059033 -0.029988
2.88020 7.68054 9.74976 -0.336594 0.048593 0.206006
0.96007 7.68054 5.64686 -0.019382 0.000705 -0.116408
4.04564 7.68634 14.58098 -0.030234 -0.020228 0.025696
0.90763 13.39560 12.57949 -0.005433 -0.012197 -0.073128
2.88020 13.44094 8.39306 -0.155163 0.007075 0.076357
0.96007 13.44094 7.02047 -0.058367 0.038342 -0.088592
2.88689 13.44995 13.90746 0.027863 -0.001884 -0.063560
0.93800 11.50690 11.17146 0.031405 0.001807 -0.019561
2.88020 11.52081 9.74976 -0.186388 -0.003855 0.188898
0.96007 11.52081 5.64686 0.079094 -0.007222 -0.006213
4.01334 11.54241 14.65482 -0.023550 0.000275 0.085639
4.80643 1.83046 12.46026 0.032128 0.057102 -0.010016
6.72047 1.92013 8.39306 0.128586 0.022707 0.037275
4.80034 1.92013 7.02047 0.003401 -0.027047 -0.010755
6.67539 2.03491 13.88293 0.047568 0.021500 -0.026762
4.80142 -0.00047 11.04401 -0.025794 -0.023407 0.058723
6.72047 0.00000 9.74976 0.490823 -0.060930 0.075770
4.80034 0.00000 5.64686 0.020773 0.007681 0.010232
7.62134 0.02626 14.64687 -0.001019 -0.007711 0.071789
4.84653 5.74574 12.41280 0.029070 -0.018186 -0.020569
6.72047 5.76040 8.39306 0.047719 -0.001982 0.029347
4.80034 5.76040 7.02047 0.003225 -0.001133 -0.042173
6.62172 5.75999 13.97909 -0.061421 -0.027003 -0.010784
4.79874 3.78933 11.10664 -0.004819 -0.010118 0.078592
6.72047 3.84027 9.74976 0.058602 0.013660 0.061265
4.80034 3.84027 5.64686 0.010897 0.013282 -0.005210
6.23733 3.84250 15.40001 -0.122818 0.024495 -0.185801
4.86860 9.62532 12.38039 -0.044419 0.042012 0.014344
6.72047 9.60067 8.39306 0.016039 -0.016863 0.063497
4.80034 9.60067 7.02047 0.007136 -0.001750 -0.019756
6.59269 9.63892 13.99436 -0.005932 -0.049206 -0.088506
4.80843 7.68164 11.08384 -0.031211 -0.021717 -0.077758
6.72047 7.68054 9.74976 0.347533 0.058171 0.084983
4.80034 7.68054 5.64686 0.018787 0.002247 0.074271
6.23903 7.69253 15.34958 -0.104486 -0.026215 -0.125759
4.82538 13.54446 12.49310 -0.045169 -0.087340 -0.015911
6.72047 13.44094 8.39306 0.154259 0.013955 0.040316
4.80034 13.44094 7.02047 0.018514 0.000158 -0.028409
6.68451 13.35536 13.94325 0.047859 0.008690 -0.066860
4.80433 11.59241 11.11315 -0.033369 0.036199 0.052022
6.72047 11.52081 9.74976 0.198762 0.032090 0.195486
4.80034 11.52081 5.64686 -0.009035 0.006506 0.009088
6.22788 11.53753 15.42873 -0.118130 -0.014952 -0.098393
8.63926 2.04178 12.52143 0.009843 -0.076047 -0.034825
10.56074 1.92013 8.39306 -0.084954 0.029914 -0.014850
8.64061 1.92013 7.02047 -0.006018 -0.028065 -0.065755
10.43770 1.75955 14.03675 0.018787 -0.021628 -0.046268
8.63563 0.01600 11.22793 0.052911 -0.027506 -0.089235
10.56074 0.00000 9.74976 -0.728684 -0.004360 0.205937
8.64061 0.00000 5.64686 -0.011478 -0.006775 0.039397
9.76550 0.05900 15.60356 0.074654 0.041484 -0.287293
8.58594 5.77745 12.60525 -0.013825 0.016589 -0.025390
10.56074 5.76040 8.39306 0.078902 -0.060606 0.053577
8.64061 5.76040 7.02047 0.058512 0.003675 0.057255
10.66147 5.73929 13.74042 0.010558 -0.049289 0.001498
8.64490 3.92271 11.13213 -0.005849 -0.074412 -0.082416
10.56074 3.84027 9.74976 0.066817 -0.099774 0.247083
8.64061 3.84027 5.64686 -0.042139 -0.012892 -0.006493
11.58439 3.73543 14.53382 -0.088969 -0.084749 -0.011864
8.57291 9.60932 12.64937 0.148184 0.019772 0.031689
10.56074 9.60067 8.39306 0.176085 -0.119152 0.048651
8.64061 9.60067 7.02047 0.017139 0.099519 0.071011
10.44261 9.66202 14.26596 0.114590 -0.092275 -0.118427
8.63663 7.69142 11.20814 0.013817 0.075834 0.039401
10.56074 7.68054 9.74976 -0.646368 0.177265 0.210799
8.64061 7.68054 5.64686 0.010849 -0.010693 -0.098044
11.29356 7.59743 15.11840 -0.061096 -0.002775 -0.055222
8.67118 13.38738 12.59929 0.067766 0.027631 -0.107583
10.56074 13.44094 8.39306 -0.167547 -0.071414 -0.154287
8.64061 13.44094 7.02047 -0.015533 0.107319 -0.098776
10.48456 13.63622 14.16305 -0.023697 -0.138522 -0.049674
8.65615 11.50546 11.18119 0.021976 -0.044185 -0.027682
10.56074 11.52081 9.74976 -0.307849 0.288528 0.315142
8.64061 11.52081 5.64686 -0.013377 -0.014221 0.025472
11.17414 11.64010 15.50426 -0.013696 0.088818 -0.433766
12.44029 1.73829 12.66684 0.010956 0.309551 -0.076353
14.40101 1.92013 8.39306 0.040575 0.064581 -0.046912
12.48088 1.92013 7.02047 0.030431 -0.038398 0.102363
14.40684 1.91557 14.04868 0.040221 0.021899 -0.076333
12.48056 -0.02754 11.01681 -0.048295 0.616963 0.118852
14.40101 0.00000 9.74976 0.624663 0.003511 0.154557
12.48088 0.00000 5.64686 0.003525 0.027295 -0.096833
15.17842 0.10680 15.39728 -0.018224 -0.059627 -0.126220
12.47936 5.68323 12.25564 0.076875 -0.346653 0.057651
14.40101 5.76040 8.39306 -0.101828 -0.031183 0.039804
12.48088 5.76040 7.02047 -0.010311 0.028622 0.021824
14.23869 5.60000 13.83430 0.005763 -0.010857 -0.100866
12.47082 3.65030 11.16040 0.039383 0.042792 -0.176788
14.40101 3.84027 9.74976 -0.205099 -0.189721 0.271853
12.48088 3.84027 5.64686 -0.029735 0.048949 -0.080829
13.77786 3.82652 15.35322 0.024066 -0.108821 -0.129908
12.44073 8.51797 13.16551 0.103485 -0.064804 -0.004754
14.40101 9.60067 8.39306 -0.145048 -0.107986 0.006603
12.48088 9.60067 7.02047 -0.032709 0.032417 0.043343
14.46954 9.65996 14.28492 0.064356 0.008553 -0.044032
12.48130 7.62905 11.03365 0.033768 -0.185597 -0.105306
14.40101 7.68054 9.74976 0.524378 0.215861 0.164175
12.48088 7.68054 5.64686 0.070330 -0.023522 0.012065
13.70037 7.57323 15.02828 -0.096526 0.080330 0.049797
12.48735 14.05437 12.90086 -0.050762 -0.339254 -0.005643
14.40101 13.44094 8.39306 0.164123 -0.027572 -0.202222
12.48088 13.44094 7.02047 0.021622 -0.004798 0.168638
14.46584 13.58914 14.14887 -0.029679 -0.200733 -0.004729
12.47290 12.30586 10.89951 0.097154 -0.071033 -0.020402
14.40101 11.52081 9.74976 0.149544 0.304584 0.318609
12.48088 11.52081 5.64686 0.003115 -0.032212 -0.129940
13.70260 11.64244 15.53626 0.215029 0.029523 -0.332381
12.50403 11.17148 13.15913 -0.213802 -0.046431 -0.056675
-----------------------------------------------------------------------------------
total drift: 0.021020 0.002757 0.037790
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.1091688048 eV
energy without entropy= -640.1215621044 energy(sigma->0) = -640.11329990
d Force = 0.2285041E-01[ 0.960E-03, 0.447E-01] d Energy = 0.2348170E-01-0.631E-03
d Force =-0.1405321E+02[-0.139E+02,-0.142E+02] d Ewald =-0.1404894E+02-0.428E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2494: real time 0.2495
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1952: real time 0.1952
FEWALD: cpu time 0.0141: real time 0.0141
ORTHCH: cpu time 0.4536: real time 0.4582
LOOP+: cpu time 27.0419: real time 27.2292
----------------------------------------- Iteration 29( 1) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2178
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3457: real time 2.3591
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1235
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7163: real time 2.7370
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.7623141E-01 (-0.2258858E+00)
number of electron 526.0000031 magnetization
augmentation part -22.6788582 magnetization
free energy = -0.640185405861E+03 energy without entropy= -0.640193840431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
POTLOK: cpu time 0.2164: real time 0.2164
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.5909: real time 2.6059
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1234
MIXING: cpu time 0.0068: real time 0.0068
--------------------------------------------
LOOP: cpu time 2.9599: real time 2.9821
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.8853977E-02 (-0.1026463E-01)
number of electron 526.0000030 magnetization
augmentation part -22.6734046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8730
0.8730
free energy = -0.640194259837E+03 energy without entropy= -0.640206169563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6958: real time 2.7109
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1240
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.0663: real time 3.0889
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3299629E-04 (-0.1344059E-02)
number of electron 526.0000031 magnetization
augmentation part -22.6754928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7017
0.9550 0.4484
free energy = -0.640194292834E+03 energy without entropy= -0.640202870195E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
POTLOK: cpu time 0.2169: real time 0.2168
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6772: real time 2.6910
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1234
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0475: real time 3.0682
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.7782149E-03 (-0.5020212E-03)
number of electron 526.0000031 magnetization
augmentation part -22.6748283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8157
1.0583 1.0583 0.3306
free energy = -0.640193514619E+03 energy without entropy= -0.640202890595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.8027: real time 2.8159
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1242
MIXING: cpu time 0.0081: real time 0.0081
--------------------------------------------
LOOP: cpu time 3.1740: real time 3.1947
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.4959569E-04 (-0.2032340E-03)
number of electron 526.0000030 magnetization
augmentation part -22.6741204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8793
1.3606 1.3606 0.5150 0.2812
free energy = -0.640193465023E+03 energy without entropy= -0.640204248537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2173
SETDIJ: cpu time 0.0289: real time 0.0289
EDDAV: cpu time 2.6412: real time 2.6551
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1167: real time 0.1246
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0132: real time 3.0351
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.7707943E-04 (-0.6012878E-04)
number of electron 526.0000031 magnetization
augmentation part -22.6741469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0139
2.1825 1.1901 1.0008 0.4056 0.2906
free energy = -0.640193387944E+03 energy without entropy= -0.640203033106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
POTLOK: cpu time 0.2162: real time 0.2162
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5702: real time 2.5847
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1240
MIXING: cpu time 0.0087: real time 0.0087
--------------------------------------------
LOOP: cpu time 2.9409: real time 2.9629
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2062815E-04 (-0.1674869E-04)
number of electron 526.0000031 magnetization
augmentation part -22.6739988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0098
2.4546 1.1371 1.1371 0.6065 0.4337 0.2899
free energy = -0.640193408572E+03 energy without entropy= -0.640203285888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 8) ---------------------------------------
POTLOK: cpu time 0.2198: real time 0.2199
SETDIJ: cpu time 0.0291: real time 0.0291
EDDAV: cpu time 2.0507: real time 2.0643
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.3003: real time 2.3141
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.3993009E-05 (-0.6534694E-05)
number of electron 526.0000031 magnetization
augmentation part -22.6739988 magnetization
free energy = -0.640193404579E+03 energy without entropy= -0.640203223561E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5399 2 -88.2847 3 -88.0016 4 -88.6233 5 -88.5858
6 -88.3071 7 -88.3658 8 -88.9452 9 -88.7825 10 -88.2929
11 -87.9917 12 -88.7274 13 -88.3583 14 -88.2797 15 -88.3205
16 -89.1319 17 -89.0368 18 -88.3095 19 -88.0201 20 -88.7327
21 -88.6504 22 -88.3621 23 -88.3025 24 -89.1582 25 -88.6769
26 -88.3012 27 -88.0021 28 -88.7183 29 -88.5339 30 -88.3575
31 -88.3293 32 -89.1588 33 -88.4513 34 -88.2659 35 -88.0069
36 -88.4699 37 -88.1976 38 -88.3031 39 -88.3167 40 -88.9434
41 -88.5206 42 -88.2759 43 -88.0170 44 -88.5142 45 -88.3596
46 -88.2656 47 -88.3133 48 -88.2295 49 -88.4837 50 -88.2911
51 -88.0301 52 -88.5287 53 -88.2764 54 -88.3112 55 -88.3986
56 -88.1298 57 -88.5364 58 -88.2704 59 -88.0255 60 -88.5367
61 -88.3873 62 -88.3319 63 -88.3443 64 -88.2466 65 -88.4738
66 -88.3149 67 -87.9762 68 -88.5972 69 -88.5795 70 -88.4054
71 -88.3272 72 -88.2223 73 -88.6095 74 -88.3115 75 -87.9845
76 -88.6415 77 -88.3521 78 -88.3130 79 -88.3095 80 -88.9162
81 -88.8389 82 -88.3828 83 -88.0314 84 -89.4514 85 -88.5616
86 -88.4207 87 -88.3068 88 -89.0807 89 -88.5991 90 -88.3413
91 -87.9908 92 -88.8132 93 -88.4960 94 -88.5151 95 -88.3533
96 -88.9911 97 -88.7462 98 -88.3108 99 -88.0178 100 -88.5920
101 -88.6035 102 -88.4009 103 -88.3309 104 -88.3426 105 -88.2972
106 -88.3369 107 -87.9965 108 -88.6400 109 -88.4282 110 -88.3227
111 -88.3264 112 -88.1466 113 -89.2612 114 -88.3846 115 -88.0226
116 -89.4706 117 -88.4896 118 -88.4360 119 -88.3600 120 -89.0049
121 -89.0086 122 -88.3420 123 -88.0417 124 -88.8503 125 -89.0671
126 -88.5363 127 -88.3133 128 -89.0182 129-106.6080
E-fermi : 0.6483 XC(G=0): -5.7790 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0870 2.00000
2 -21.0656 2.00000
3 -21.0494 2.00000
4 -21.0182 2.00000
5 -21.0122 2.00000
6 -11.6293 2.00000
7 -11.0283 2.00000
8 -10.8097 2.00000
9 -10.7055 2.00000
10 -10.4704 2.00000
11 -10.4205 2.00000
12 -10.3773 2.00000
13 -10.3121 2.00000
14 -10.0177 2.00000
15 -9.9858 2.00000
16 -9.9803 2.00000
17 -9.9219 2.00000
18 -9.8181 2.00000
19 -9.7204 2.00000
20 -9.5635 2.00000
21 -9.5169 2.00000
22 -9.3646 2.00000
23 -9.3455 2.00000
24 -9.3006 2.00000
25 -9.2339 2.00000
26 -9.2172 2.00000
27 -9.1545 2.00000
28 -8.9794 2.00000
29 -8.9664 2.00000
30 -8.9512 2.00000
31 -8.8964 2.00000
32 -8.8549 2.00000
33 -8.8042 2.00000
34 -8.7684 2.00000
35 -8.7647 2.00000
36 -8.6910 2.00000
37 -8.6291 2.00000
38 -8.5740 2.00000
39 -8.5228 2.00000
40 -8.4907 2.00000
41 -8.4362 2.00000
42 -8.4159 2.00000
43 -8.3910 2.00000
44 -8.3845 2.00000
45 -8.3516 2.00000
46 -8.3167 2.00000
47 -8.2851 2.00000
48 -8.2231 2.00000
49 -8.2055 2.00000
50 -8.1662 2.00000
51 -8.1228 2.00000
52 -8.0861 2.00000
53 -7.9395 2.00000
54 -7.8675 2.00000
55 -7.8028 2.00000
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57 -7.7311 2.00000
58 -7.6897 2.00000
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62 -7.2906 2.00000
63 -7.2039 2.00000
64 -7.1893 2.00000
65 -7.0894 2.00000
66 -7.0339 2.00000
67 -7.0036 2.00000
68 -6.9351 2.00000
69 -6.8416 2.00000
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72 -6.6019 2.00000
73 -6.5631 2.00000
74 -6.4709 2.00000
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77 -6.2309 2.00000
78 -6.1957 2.00000
79 -6.1733 2.00000
80 -6.1522 2.00000
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84 -5.8894 2.00000
85 -5.8577 2.00000
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87 -5.7483 2.00000
88 -5.7018 2.00000
89 -5.7004 2.00000
90 -5.6857 2.00000
91 -5.6641 2.00000
92 -5.6464 2.00000
93 -5.5739 2.00000
94 -5.5541 2.00000
95 -5.5228 2.00000
96 -5.5114 2.00000
97 -5.4928 2.00000
98 -5.4417 2.00000
99 -5.3707 2.00000
100 -5.2880 2.00000
101 -5.2594 2.00000
102 -5.2473 2.00000
103 -5.2100 2.00000
104 -5.0806 2.00000
105 -4.9812 2.00000
106 -4.8889 2.00000
107 -4.7893 2.00000
108 -4.6063 2.00000
109 -4.5034 2.00000
110 -4.4925 2.00000
111 -4.4444 2.00000
112 -4.3926 2.00000
113 -4.3667 2.00000
114 -4.3352 2.00000
115 -4.2901 2.00000
116 -4.2325 2.00000
117 -4.2046 2.00000
118 -4.1984 2.00000
119 -4.0182 2.00000
120 -3.9876 2.00000
121 -3.9285 2.00000
122 -3.8472 2.00000
123 -3.8106 2.00000
124 -3.6521 2.00000
125 -3.5282 2.00000
126 -3.4766 2.00000
127 -3.3901 2.00000
128 -3.3155 2.00000
129 -3.2881 2.00000
130 -3.2598 2.00000
131 -3.2171 2.00000
132 -3.1938 2.00000
133 -3.1816 2.00000
134 -3.1274 2.00000
135 -3.1077 2.00000
136 -3.0598 2.00000
137 -3.0481 2.00000
138 -3.0344 2.00000
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141 -2.9475 2.00000
142 -2.9292 2.00000
143 -2.9097 2.00000
144 -2.8868 2.00000
145 -2.8799 2.00000
146 -2.8506 2.00000
147 -2.7739 2.00000
148 -2.7330 2.00000
149 -2.7013 2.00000
150 -2.6653 2.00000
151 -2.6384 2.00000
152 -2.6160 2.00000
153 -2.6060 2.00000
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155 -2.5713 2.00000
156 -2.5531 2.00000
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158 -2.5014 2.00000
159 -2.4549 2.00000
160 -2.4467 2.00000
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162 -2.3912 2.00000
163 -2.3717 2.00000
164 -2.3494 2.00000
165 -2.3374 2.00000
166 -2.2775 2.00000
167 -2.2547 2.00000
168 -2.2138 2.00000
169 -2.1926 2.00000
170 -2.1557 2.00000
171 -2.1455 2.00000
172 -2.1399 2.00000
173 -2.0789 2.00000
174 -2.0748 2.00000
175 -2.0476 2.00000
176 -2.0333 2.00000
177 -2.0096 2.00000
178 -1.9690 2.00000
179 -1.9501 2.00000
180 -1.9186 2.00000
181 -1.8503 2.00000
182 -1.8329 2.00000
183 -1.8211 2.00000
184 -1.7607 2.00000
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186 -1.6571 2.00000
187 -1.6460 2.00000
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189 -1.6029 2.00000
190 -1.5632 2.00000
191 -1.5433 2.00000
192 -1.5259 2.00000
193 -1.5023 2.00000
194 -1.4728 2.00000
195 -1.4622 2.00000
196 -1.4178 2.00000
197 -1.3778 2.00000
198 -1.3598 2.00000
199 -1.3387 2.00000
200 -1.3201 2.00000
201 -1.3060 2.00000
202 -1.2773 2.00000
203 -1.2613 2.00000
204 -1.2569 2.00000
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206 -1.1797 2.00000
207 -1.1089 2.00000
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209 -1.0727 2.00000
210 -1.0283 2.00000
211 -0.9993 2.00000
212 -0.9636 2.00000
213 -0.9368 2.00000
214 -0.9185 2.00000
215 -0.8626 2.00000
216 -0.8512 2.00000
217 -0.8113 2.00000
218 -0.8060 2.00000
219 -0.7474 2.00000
220 -0.7176 2.00000
221 -0.6955 2.00000
222 -0.6741 2.00000
223 -0.5662 2.00000
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225 -0.5330 2.00000
226 -0.5107 2.00000
227 -0.4827 2.00000
228 -0.4123 2.00000
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230 -0.3374 2.00000
231 -0.2636 2.00000
232 -0.2267 2.00000
233 -0.1911 2.00000
234 -0.1492 2.00000
235 -0.1021 2.00000
236 -0.0744 2.00000
237 -0.0192 2.00003
238 -0.0154 2.00003
239 0.0123 2.00007
240 0.0533 2.00021
241 0.0616 2.00027
242 0.0793 2.00043
243 0.0937 2.00063
244 0.1058 2.00085
245 0.1522 2.00253
246 0.1746 2.00409
247 0.1963 2.00633
248 0.2194 2.00977
249 0.3747 2.06577
250 0.3774 2.06662
251 0.3911 2.06985
252 0.4076 2.07077
253 0.4232 2.06744
254 0.4770 2.00619
255 0.4933 1.96676
256 0.5055 1.92904
257 0.5069 1.92460
258 0.5186 1.88094
259 0.5235 1.86086
260 0.5380 1.79382
261 0.5552 1.70084
262 0.5672 1.62722
263 0.5785 1.55255
264 0.6184 1.24972
265 0.7631 0.18375
266 0.7859 0.08867
267 0.8836 -0.07015
268 0.9755 -0.04281
269 1.0477 -0.01614
270 1.1686 -0.00145
271 1.2815 -0.00007
272 1.3177 -0.00002
273 1.3557 -0.00001
274 1.3772 -0.00000
275 1.3910 -0.00000
276 1.4211 -0.00000
277 1.4803 -0.00000
278 1.4875 -0.00000
279 1.4943 -0.00000
280 1.5266 -0.00000
281 1.5456 -0.00000
282 1.5850 -0.00000
283 1.7212 -0.00000
284 1.8235 -0.00000
285 1.8898 -0.00000
286 1.9592 -0.00000
287 2.0563 -0.00000
288 2.0677 -0.00000
289 2.1353 -0.00000
290 2.1876 -0.00000
291 2.2072 -0.00000
292 2.2424 -0.00000
293 2.2654 -0.00000
294 2.2979 -0.00000
295 2.3479 -0.00000
296 2.3952 -0.00000
297 2.4086 -0.00000
298 2.4541 -0.00000
299 2.4879 -0.00000
300 2.4979 -0.00000
301 2.5678 -0.00000
302 2.6301 -0.00000
303 2.6603 -0.00000
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305 2.7166 -0.00000
306 2.7372 -0.00000
307 2.7807 -0.00000
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309 2.8336 -0.00000
310 2.8406 -0.00000
311 2.8610 -0.00000
312 2.8955 -0.00000
313 2.9447 -0.00000
314 2.9704 -0.00000
315 2.9905 -0.00000
316 3.0316 -0.00000
317 3.0416 -0.00000
318 3.0749 -0.00000
319 3.0887 -0.00000
320 3.1094 -0.00000
321 3.1281 -0.00000
322 3.1386 -0.00000
323 3.1476 -0.00000
324 3.1673 -0.00000
325 3.1973 -0.00000
326 3.2302 -0.00000
327 3.2639 -0.00000
328 3.2834 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.032 26.557 -0.002 0.000 0.001 -0.003 0.001 0.002
26.557 37.061 -0.002 0.001 0.001 -0.004 0.001 0.002
-0.002 -0.002 4.269 -0.000 -0.000 7.959 -0.000 -0.000
0.000 0.001 -0.000 4.269 0.000 -0.000 7.960 0.001
0.001 0.001 -0.000 0.000 4.269 -0.000 0.001 7.960
-0.003 -0.004 7.959 -0.000 -0.000 14.850 -0.001 -0.001
0.001 0.001 -0.000 7.960 0.001 -0.001 14.853 0.001
0.002 0.002 -0.000 0.001 7.960 -0.001 0.001 14.852
total augmentation occupancy for first ion, spin component: 1
5.749 -2.194 0.030 -0.018 0.101 -0.007 -0.000 -0.032
-2.194 0.971 0.007 0.004 -0.091 -0.005 0.005 0.023
0.030 0.007 3.243 -0.120 0.027 -0.776 0.035 -0.007
-0.018 0.004 -0.120 3.134 -0.061 0.035 -0.764 0.014
0.101 -0.091 0.027 -0.061 3.084 -0.007 0.015 -0.742
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-0.032 0.023 -0.007 0.014 -0.742 0.002 -0.004 0.186
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1165: real time 0.1233
FORLOC: cpu time 0.2394: real time 0.2393
FORNL : cpu time 0.4193: real time 0.4221
STRESS: cpu time 1.2875: real time 1.2924
FORCOR: cpu time 0.4612: real time 0.4610
FORHAR: cpu time 0.2794: real time 0.2794
MIXING: cpu time 0.0097: real time 0.0097
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 36634.72190 37971.14898-47096.36281 -3.94202 -80.51543 77.62435
Hartree 40272.03222 40902.46510-39041.68366 -1.23509 -45.66364 19.47197
E(xc) -1667.45793 -1668.67442 -1667.75111 0.00626 0.06392 -0.37473
Local -83452.23664-85505.81181 79590.29538 5.61291 127.14014 -105.12513
n-local 5038.39042 5137.33731 5016.42910 -0.44723 -2.91074 13.72706
augment -576.30097 -593.40723 -578.66969 0.08228 0.72607 -1.46478
Kinetic 3593.86268 3666.64091 3634.51836 -0.14003 -2.64907 -3.91851
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -33.3365431 33.3506237 -19.5726631 -0.0629008 -3.8087535 -0.0597668
in kB -10.8500907 10.8546735 -6.3703417 -0.0204724 -1.2396402 -0.0194524
external PRESSURE = -2.1219196 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.658E+02 -.163E+02 -.386E+03 0.673E+02 0.164E+02 0.388E+03 -.133E+01 -.176E+00 -.232E+01 0.155E-02 -.210E-03 -.225E-02
-.720E+01 0.109E+02 -.509E+03 0.704E+01 -.900E+01 0.503E+03 0.280E-01 -.197E+01 0.545E+01 -.133E-01 -.376E-02 0.556E-02
-----------------------------------------------------------------------------------------------
0.102E+02 0.251E+01 -.685E+02 -.178E-12 -.853E-13 0.284E-12 -.102E+02 -.251E+01 0.687E+02 -.719E-02 0.507E-03 -.160E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.89681 2.02454 12.54063 0.052229 -0.034448 -0.028976
2.88020 1.92013 8.39306 -0.111722 0.016963 0.061775
0.96007 1.92013 7.02047 -0.021750 -0.028235 -0.075617
2.88425 1.95569 13.84904 0.016178 0.031176 -0.003038
0.94545 0.01999 11.21173 0.007518 -0.021576 -0.010346
2.88020 0.00000 9.74976 -0.540095 -0.018225 0.084786
0.96007 0.00000 5.64686 0.039924 0.002858 0.089003
2.07098 0.03767 14.90098 -0.068153 0.012957 -0.164981
0.90520 5.75999 12.58402 0.125474 0.008188 0.007360
2.88020 5.76040 8.39306 -0.057065 -0.020274 0.071043
0.96007 5.76040 7.02047 -0.047155 -0.032502 0.051990
2.91503 5.77041 13.89616 0.075190 -0.001365 -0.004599
0.95490 3.89228 11.12404 0.022355 -0.016061 -0.003534
2.88020 3.84027 9.74976 -0.057221 0.009951 0.016099
0.96007 3.84027 5.64686 0.074687 0.020846 0.003022
4.02344 3.85889 14.61160 -0.096723 -0.015389 0.099131
0.92365 9.60960 12.62242 0.049828 0.014699 0.005974
2.88020 9.60067 8.39306 -0.033886 0.015409 0.099109
0.96007 9.60067 7.02047 -0.053561 0.102773 0.080801
2.96369 9.62332 13.86580 0.030312 -0.005329 0.014381
0.94242 7.68433 11.20378 0.027151 0.026253 -0.009773
2.88020 7.68054 9.74976 -0.347258 0.052959 0.186712
0.96007 7.68054 5.64686 -0.020684 0.001267 -0.116053
4.04518 7.68489 14.58222 -0.039603 0.002407 0.022034
0.90742 13.39450 12.57638 0.002337 -0.011359 -0.043282
2.88020 13.44094 8.39306 -0.155199 0.008119 0.076673
0.96007 13.44094 7.02047 -0.056547 0.037940 -0.089768
2.88918 13.44931 13.90393 -0.008410 -0.003971 -0.044187
0.93939 11.50686 11.17088 0.018618 -0.014773 -0.027218
2.88020 11.52081 9.74976 -0.176156 -0.004392 0.189429
0.96007 11.52081 5.64686 0.077637 -0.005345 -0.004776
4.01332 11.54198 14.65858 -0.066479 0.005847 0.061332
4.80790 1.83377 12.45928 0.024669 0.003692 0.014372
6.72047 1.92013 8.39306 0.125114 0.022628 0.036534
4.80034 1.92013 7.02047 0.002323 -0.027221 -0.013655
6.67790 2.03694 13.88124 0.038132 -0.013556 -0.023113
4.80023 -0.00194 11.04671 -0.009961 -0.011235 0.041435
6.72047 0.00000 9.74976 0.470252 -0.064065 0.084816
4.80034 0.00000 5.64686 0.020936 0.007812 0.011404
7.62173 0.02593 14.64996 -0.030056 0.010109 0.036627
4.84855 5.74509 12.41237 0.025518 0.003276 -0.028550
6.72047 5.76040 8.39306 0.050150 -0.003126 0.030315
4.80034 5.76040 7.02047 0.002986 -0.001553 -0.044321
6.62010 5.75803 13.97963 -0.031236 -0.004259 -0.036198
4.79865 3.78894 11.11107 -0.001522 0.002103 0.011374
6.72047 3.84027 9.74976 0.032262 0.010347 0.057817
4.80034 3.84027 5.64686 0.011139 0.013861 -0.003974
6.23261 3.84347 15.39202 -0.091149 0.010352 -0.138655
4.86657 9.62723 12.38095 -0.024245 -0.002533 -0.016527
6.72047 9.60067 8.39306 0.013475 -0.016934 0.063070
4.80034 9.60067 7.02047 0.006268 -0.000604 -0.022854
6.59308 9.63648 13.99153 0.007982 -0.029199 -0.079866
4.80708 7.68039 11.08073 -0.016402 0.006377 -0.036020
6.72047 7.68054 9.74976 0.358182 0.064903 0.088363
4.80034 7.68054 5.64686 0.017637 0.002727 0.078002
6.23478 7.69132 15.34435 -0.065001 -0.020532 -0.099884
4.82323 13.53968 12.49167 -0.004305 -0.025264 0.003865
6.72047 13.44094 8.39306 0.153994 0.014501 0.039674
4.80034 13.44094 7.02047 0.017461 0.000038 -0.028549
6.68705 13.35561 13.94003 0.037240 0.002730 -0.068865
4.80296 11.59366 11.11620 -0.017025 0.006571 -0.006867
6.72047 11.52081 9.74976 0.181003 0.029242 0.207256
4.80034 11.52081 5.64686 -0.008040 0.005826 0.009636
6.22299 11.53748 15.42478 -0.058932 -0.021395 -0.094796
8.63956 2.03843 12.51955 0.020273 -0.057352 -0.042217
10.56074 1.92013 8.39306 -0.089908 0.026459 -0.018743
8.64061 1.92013 7.02047 -0.006492 -0.026915 -0.070480
10.43827 1.75769 14.03483 0.017342 0.013337 -0.104620
8.63817 0.01468 11.22346 0.031436 -0.019578 -0.074231
10.56074 0.00000 9.74976 -0.696258 -0.001199 0.187618
8.64061 0.00000 5.64686 -0.010937 -0.005352 0.043733
9.76900 0.06025 15.58782 0.079363 -0.018679 -0.215895
8.58478 5.77824 12.60365 0.002571 -0.011256 -0.027636
10.56074 5.76040 8.39306 0.075623 -0.057434 0.052503
8.64061 5.76040 7.02047 0.055913 0.002735 0.052219
10.66270 5.73623 13.73966 -0.012312 -0.049896 -0.016794
8.64447 3.91932 11.12823 -0.001543 -0.043246 -0.031005
10.56074 3.84027 9.74976 0.056908 -0.098918 0.210870
8.64061 3.84027 5.64686 -0.043464 -0.011748 -0.000290
11.58074 3.73071 14.53082 -0.049362 -0.057351 0.032536
8.58044 9.61038 12.65081 0.095711 0.023778 0.032336
10.56074 9.60067 8.39306 0.180451 -0.114227 0.053031
8.64061 9.60067 7.02047 0.015577 0.096236 0.070439
10.44762 9.65757 14.26054 0.076177 -0.084804 -0.098521
8.63705 7.69533 11.21067 0.013493 0.042714 0.014382
10.56074 7.68054 9.74976 -0.646513 0.173636 0.213214
8.64061 7.68054 5.64686 0.010817 -0.009993 -0.096922
11.28939 7.59544 15.11798 -0.038917 -0.015068 -0.047062
8.67486 13.38828 12.59406 0.031627 0.000068 -0.099383
10.56074 13.44094 8.39306 -0.167458 -0.073702 -0.147451
8.64061 13.44094 7.02047 -0.017925 0.105589 -0.101833
10.48415 13.62748 14.16012 -0.040731 -0.066813 -0.087182
8.65678 11.50303 11.17956 0.021772 -0.024489 -0.020613
10.56074 11.52081 9.74976 -0.262080 0.307662 0.323246
8.64061 11.52081 5.64686 -0.013070 -0.011861 0.028939
11.17303 11.64480 15.48205 0.031793 0.016650 -0.310305
12.44034 1.75378 12.66222 0.029834 0.278952 -0.042506
14.40101 1.92013 8.39306 0.051529 0.059859 -0.048985
12.48088 1.92013 7.02047 0.029238 -0.036548 0.098666
14.40797 1.91666 14.04550 0.037411 -0.005938 -0.104678
12.47810 0.00365 11.02166 -0.020506 0.448195 0.249804
14.40101 0.00000 9.74976 0.583800 0.011465 0.177553
12.48088 0.00000 5.64686 0.004481 0.025927 -0.092455
15.17686 0.10389 15.39127 -0.032181 -0.073815 -0.136475
12.48327 5.66678 12.25624 0.034194 -0.138245 0.004969
14.40101 5.76040 8.39306 -0.096527 -0.027496 0.038225
12.48088 5.76040 7.02047 -0.010055 0.027964 0.018557
14.23823 5.59862 13.82845 0.063584 0.017094 -0.019502
12.47303 3.65193 11.15110 0.020399 -0.005293 -0.162283
14.40101 3.84027 9.74976 -0.161189 -0.185376 0.240379
12.48088 3.84027 5.64686 -0.028669 0.047825 -0.077046
13.77905 3.82075 15.34687 -0.005956 -0.052288 -0.114432
12.44537 8.51138 13.16494 0.100147 -0.093085 -0.042376
14.40101 9.60067 8.39306 -0.148223 -0.105386 0.011516
12.48088 9.60067 7.02047 -0.030999 0.030470 0.036978
14.47320 9.66036 14.28399 0.020483 -0.014450 -0.053003
12.48286 7.62106 11.03051 0.013720 -0.240223 -0.013985
14.40101 7.68054 9.74976 0.542892 0.213197 0.150513
12.48088 7.68054 5.64686 0.069955 -0.021987 0.015907
13.69554 7.57558 15.03278 -0.050270 0.025920 0.028464
12.48396 14.03460 12.89785 -0.012802 -0.163859 -0.241980
14.40101 13.44094 8.39306 0.164161 -0.025179 -0.193171
12.48088 13.44094 7.02047 0.020594 -0.004729 0.162470
14.46526 13.57858 14.14862 -0.003934 -0.116153 -0.058724
12.47743 12.31660 10.90033 0.049134 -0.119693 -0.011386
14.40101 11.52081 9.74976 0.160873 0.305079 0.322641
12.48088 11.52081 5.64686 0.003031 -0.032391 -0.124744
13.71324 11.64458 15.51912 0.122382 -0.014633 -0.263787
12.49340 11.16274 13.15151 -0.141029 -0.077151 -0.125378
-----------------------------------------------------------------------------------
total drift: 0.018199 -0.006532 0.043033
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.1934045789 eV
energy without entropy= -640.2032235606 energy(sigma->0) = -640.19667757
d Force = 0.8404622E-01[ 0.693E-01, 0.988E-01] d Energy = 0.8423577E-01-0.190E-03
d Force =-0.4465511E+02[-0.447E+02,-0.446E+02] d Ewald =-0.4465481E+02-0.302E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2503: real time 0.2503
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.084236 1 .order -0.084046 -0.098750 -0.069342
(g-gl).g = 0.203E-01 g.g = 0.959E-01 gl.gl = 0.182E+00
g(Force) = 0.959E-01 g(Stress)= 0.000E+00 ortho = 0.167E-02
gamma = 0.11185
trial = 1.02742
opt step = 3.19028 (harmonic = 3.45001) maximal distance =0.09684214
next E = -640.268160 (d E = -0.15899)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1952: real time 0.1952
FEWALD: cpu time 0.0141: real time 0.0141
ORTHCH: cpu time 0.4476: real time 0.4530
LOOP+: cpu time 26.9828: real time 27.1669
----------------------------------------- Iteration 30( 1) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2172
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3144: real time 2.3284
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1168: real time 0.1244
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6848: real time 2.7066
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3910647E-01 (-0.1007802E+01)
number of electron 525.9999904 magnetization
augmentation part -22.6818172 magnetization
free energy = -0.640232515041E+03 energy without entropy= -0.640238282953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
POTLOK: cpu time 0.2152: real time 0.2151
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5870: real time 2.6007
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1227
MIXING: cpu time 0.0069: real time 0.0070
--------------------------------------------
LOOP: cpu time 2.9546: real time 2.9749
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.4027579E-01 (-0.4634079E-01)
number of electron 525.9999903 magnetization
augmentation part -22.6684846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8921
0.8921
free energy = -0.640272790829E+03 energy without entropy= -0.640281596438E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
POTLOK: cpu time 0.2164: real time 0.2164
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6205: real time 2.6344
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1232
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 2.9897: real time 3.0107
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.4775472E-03 (-0.4858662E-02)
number of electron 525.9999904 magnetization
augmentation part -22.6724923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7238
0.9351 0.5126
free energy = -0.640273268376E+03 energy without entropy= -0.640279198885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
POTLOK: cpu time 0.2156: real time 0.2155
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6192: real time 2.6326
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1236
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 2.9881: real time 3.0088
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.2735033E-02 (-0.2030842E-02)
number of electron 525.9999903 magnetization
augmentation part -22.6713764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8693
1.1397 1.1397 0.3284
free energy = -0.640270533343E+03 energy without entropy= -0.640276342735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
POTLOK: cpu time 0.2164: real time 0.2163
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7460: real time 2.7604
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1241
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.1162: real time 3.1381
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1862474E-03 (-0.8454882E-03)
number of electron 525.9999903 magnetization
augmentation part -22.6700481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9253
1.6930 1.1736 0.5497 0.2848
free energy = -0.640270347096E+03 energy without entropy= -0.640278753597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
POTLOK: cpu time 0.2165: real time 0.2164
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6744: real time 2.6879
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1240
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0451: real time 3.0662
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.3825890E-03 (-0.2738843E-03)
number of electron 525.9999903 magnetization
augmentation part -22.6702809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0359
2.2716 1.0976 1.0976 0.4216 0.2913
free energy = -0.640269964507E+03 energy without entropy= -0.640276182601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
POTLOK: cpu time 0.2161: real time 0.2163
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5664: real time 2.5800
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1233
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 2.9372: real time 2.9577
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.7205130E-04 (-0.7158241E-04)
number of electron 525.9999903 magnetization
augmentation part -22.6700101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0136
2.4858 1.1414 1.1414 0.2907 0.4551 0.5669
free energy = -0.640270036558E+03 energy without entropy= -0.640276630161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 8) ---------------------------------------
POTLOK: cpu time 0.2165: real time 0.2165
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6036: real time 2.6186
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1240
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 2.9755: real time 2.9979
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2588543E-04 (-0.2411487E-04)
number of electron 525.9999903 magnetization
augmentation part -22.6699145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0274
2.6445 1.2766 1.2766 0.8405 0.2903 0.4317 0.4317
free energy = -0.640270010672E+03 energy without entropy= -0.640276568620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 9) ---------------------------------------
POTLOK: cpu time 0.2168: real time 0.2169
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.1207: real time 2.1344
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.3670: real time 2.3808
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.3241395E-05 (-0.8421577E-05)
number of electron 525.9999903 magnetization
augmentation part -22.6699145 magnetization
free energy = -0.640270013914E+03 energy without entropy= -0.640276587971E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5351 2 -88.2840 3 -88.0017 4 -88.6261 5 -88.5793
6 -88.3031 7 -88.3683 8 -88.9507 9 -88.7828 10 -88.2944
11 -87.9937 12 -88.7244 13 -88.3586 14 -88.2801 15 -88.3284
16 -89.1241 17 -89.0383 18 -88.3088 19 -88.0211 20 -88.7349
21 -88.6527 22 -88.3567 23 -88.3015 24 -89.1467 25 -88.6726
26 -88.3009 27 -88.0038 28 -88.7149 29 -88.5270 30 -88.3554
31 -88.3324 32 -89.1484 33 -88.4501 34 -88.2657 35 -88.0068
36 -88.4793 37 -88.1933 38 -88.3020 39 -88.3168 40 -88.9446
41 -88.5198 42 -88.2786 43 -88.0207 44 -88.5165 45 -88.3581
46 -88.2667 47 -88.3124 48 -88.2216 49 -88.4817 50 -88.2905
51 -88.0311 52 -88.5425 53 -88.2778 54 -88.3141 55 -88.4044
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61 -88.3830 62 -88.3350 63 -88.3464 64 -88.2434 65 -88.4756
66 -88.3064 67 -87.9771 68 -88.5951 69 -88.5725 70 -88.3838
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101 -88.5417 102 -88.3892 103 -88.3321 104 -88.3459 105 -88.2776
106 -88.3379 107 -87.9988 108 -88.6414 109 -88.4012 110 -88.3235
111 -88.3278 112 -88.1241 113 -89.2589 114 -88.3819 115 -88.0203
116 -89.4812 117 -88.4820 118 -88.4296 119 -88.3601 120 -88.9974
121 -88.9596 122 -88.3388 123 -88.0401 124 -88.8312 125 -89.0374
126 -88.5322 127 -88.3141 128 -89.0075 129-106.5913
E-fermi : 0.6462 XC(G=0): -5.7735 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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209 -1.0709 2.00000
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235 -0.1042 2.00000
236 -0.0731 2.00000
237 -0.0178 2.00003
238 -0.0107 2.00003
239 0.0141 2.00007
240 0.0531 2.00023
241 0.0625 2.00029
242 0.0790 2.00045
243 0.0973 2.00073
244 0.1079 2.00095
245 0.1552 2.00283
246 0.1741 2.00422
247 0.1952 2.00646
248 0.2210 2.01044
249 0.3746 2.06640
250 0.3757 2.06674
251 0.3917 2.07026
252 0.4079 2.07055
253 0.4186 2.06829
254 0.4757 2.00441
255 0.4934 1.96052
256 0.5045 1.92538
257 0.5057 1.92140
258 0.5170 1.87890
259 0.5236 1.85119
260 0.5380 1.78355
261 0.5521 1.70691
262 0.5670 1.61496
263 0.5779 1.54193
264 0.6090 1.30815
265 0.7634 0.17233
266 0.7842 0.08731
267 0.8826 -0.07033
268 0.9758 -0.04169
269 1.0612 -0.01245
270 1.1700 -0.00134
271 1.2840 -0.00006
272 1.3139 -0.00002
273 1.3542 -0.00001
274 1.3820 -0.00000
275 1.3902 -0.00000
276 1.4220 -0.00000
277 1.4777 -0.00000
278 1.4867 -0.00000
279 1.4973 -0.00000
280 1.5241 -0.00000
281 1.5460 -0.00000
282 1.5872 -0.00000
283 1.7211 -0.00000
284 1.8509 -0.00000
285 1.9007 -0.00000
286 1.9668 -0.00000
287 2.0617 -0.00000
288 2.0672 -0.00000
289 2.1169 -0.00000
290 2.1915 -0.00000
291 2.2051 -0.00000
292 2.2486 -0.00000
293 2.2614 -0.00000
294 2.2971 -0.00000
295 2.3561 -0.00000
296 2.3937 -0.00000
297 2.4147 -0.00000
298 2.4617 -0.00000
299 2.4930 -0.00000
300 2.4977 -0.00000
301 2.5716 -0.00000
302 2.6330 -0.00000
303 2.6678 -0.00000
304 2.6920 -0.00000
305 2.7279 -0.00000
306 2.7393 -0.00000
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309 2.8371 -0.00000
310 2.8466 -0.00000
311 2.8662 -0.00000
312 2.8918 -0.00000
313 2.9534 -0.00000
314 2.9776 -0.00000
315 2.9949 -0.00000
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317 3.0436 -0.00000
318 3.0767 -0.00000
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320 3.1170 -0.00000
321 3.1287 -0.00000
322 3.1411 -0.00000
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324 3.1720 -0.00000
325 3.1971 -0.00000
326 3.2323 -0.00000
327 3.2737 -0.00000
328 3.2820 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.032 26.557 -0.002 0.000 0.001 -0.003 0.001 0.002
26.557 37.062 -0.002 0.000 0.001 -0.005 0.001 0.003
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0.001 0.001 -0.000 0.000 4.270 -0.000 0.001 7.961
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0.001 0.001 -0.000 7.961 0.001 -0.001 14.853 0.001
0.002 0.003 -0.000 0.001 7.961 -0.001 0.001 14.853
total augmentation occupancy for first ion, spin component: 1
5.784 -2.213 0.025 -0.020 0.110 -0.005 0.000 -0.036
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0.025 0.009 3.266 -0.110 0.028 -0.783 0.032 -0.007
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1172: real time 0.1250
FORLOC: cpu time 0.2398: real time 0.2397
FORNL : cpu time 0.4159: real time 0.4180
STRESS: cpu time 1.2822: real time 1.2870
FORCOR: cpu time 0.4594: real time 0.4593
FORHAR: cpu time 0.2791: real time 0.2791
MIXING: cpu time 0.0099: real time 0.0099
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 36731.11636 38075.15942-47202.38895 -2.30959 -80.05707 75.22126
Hartree 40365.17308 40996.35412-39135.34901 -0.98012 -46.25867 20.24845
E(xc) -1667.91344 -1669.21473 -1668.20741 0.00868 0.02215 -0.38290
Local -83642.29940-85705.24677 79788.95333 3.83372 126.94137 -103.45828
n-local 5038.95070 5139.90291 5016.32940 -0.33106 -2.14736 13.32026
augment -576.06183 -593.44695 -578.41472 0.05048 0.66584 -1.35138
Kinetic 3595.01433 3668.94219 3637.05507 -0.22969 -2.84911 -3.72454
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -32.3684361 36.1019745 -18.3705167 0.0424205 -3.6828339 -0.1271237
in kB -10.5349995 11.7501594 -5.9790774 0.0138066 -1.1986570 -0.0413751
external PRESSURE = -1.5879725 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.580E+01 -.120E+02 -.136E+03 0.542E+01 0.127E+02 0.136E+03 0.381E+00 -.673E+00 0.133E+00 -.625E-03 -.828E-03 0.422E-02
-.441E+00 -.107E+01 0.147E+03 0.385E+00 0.115E+01 -.147E+03 -.626E-01 -.605E-01 -.252E+00 0.119E-01 -.218E-02 0.788E-02
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-.561E+00 -.460E+01 -.242E+03 0.404E+00 0.451E+01 0.241E+03 0.224E+00 0.115E+00 0.870E+00 0.988E-03 -.376E-03 0.149E-02
-.112E+02 -.662E+01 -.406E+02 0.112E+02 0.685E+01 0.401E+02 0.635E-01 -.268E+00 0.381E+00 -.202E-02 -.107E-02 0.714E-02
0.341E+01 -.210E+01 0.536E+02 -.247E+01 0.213E+01 -.544E+02 -.147E+01 -.426E-01 0.881E+00 0.682E-02 -.101E-02 0.707E-02
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-.117E+02 0.196E+01 -.158E+03 0.107E+02 -.199E+01 0.156E+03 0.973E+00 0.433E-01 0.179E+01 -.113E-02 0.994E-03 0.431E-02
-.413E+00 0.528E+00 0.147E+03 0.340E+00 -.672E+00 -.147E+03 0.367E-02 0.123E+00 -.172E+00 0.636E-02 -.427E-03 0.103E-01
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0.428E+02 0.103E+01 -.248E+03 -.408E+02 -.117E+01 0.248E+03 -.210E+01 0.195E+00 -.310E+00 0.154E-02 -.685E-04 0.246E-02
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-----------------------------------------------------------------------------------------------
0.104E+02 0.221E+01 -.701E+02 -.291E-12 -.888E-13 -.568E-13 -.104E+02 -.221E+01 0.701E+02 -.101E-01 0.219E-02 0.816E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.90318 2.01927 12.53699 -0.003045 0.011327 -0.006763
2.88020 1.92013 8.39306 -0.107315 0.016200 0.061971
0.96007 1.92013 7.02047 -0.021087 -0.024323 -0.083865
2.88376 1.96244 13.84576 0.067486 0.024978 0.010273
0.94589 0.01911 11.21462 0.006235 -0.042867 -0.079508
2.88020 0.00000 9.74976 -0.532774 -0.019353 0.101595
0.96007 0.00000 5.64686 0.040099 0.005395 0.092482
2.06200 0.04099 14.87938 -0.037697 -0.026180 -0.149877
0.92284 5.75985 12.58583 0.017062 0.020760 -0.016605
2.88020 5.76040 8.39306 -0.063271 -0.020938 0.071607
0.96007 5.76040 7.02047 -0.040693 -0.035322 0.045520
2.93016 5.76801 13.89863 -0.074763 0.055691 -0.050899
0.95779 3.88811 11.12405 0.001938 0.028523 0.001283
2.88020 3.84027 9.74976 -0.017428 0.003859 0.024793
0.96007 3.84027 5.64686 0.075134 0.021381 0.012832
4.01712 3.86404 14.61747 -0.086782 -0.125747 0.096128
0.92579 9.61055 12.62749 0.090718 0.024497 -0.046859
2.88020 9.60067 8.39306 -0.028715 0.013879 0.095656
0.96007 9.60067 7.02047 -0.049341 0.095501 0.080213
2.97030 9.62116 13.86540 -0.031317 0.010092 0.044320
0.94464 7.69051 11.20192 0.024645 -0.043154 0.032936
2.88020 7.68054 9.74976 -0.370429 0.061763 0.145927
0.96007 7.68054 5.64686 -0.022963 0.002711 -0.114753
4.04421 7.68185 14.58484 -0.063610 0.050112 0.015351
0.90698 13.39218 12.56984 0.018875 -0.008343 0.018999
2.88020 13.44094 8.39306 -0.154192 0.009463 0.076596
0.96007 13.44094 7.02047 -0.053198 0.036892 -0.094162
2.89398 13.44798 13.89651 -0.086979 -0.006686 0.000408
0.94234 11.50678 11.16966 -0.009793 -0.049820 -0.043229
2.88020 11.52081 9.74976 -0.154904 -0.005699 0.190242
0.96007 11.52081 5.64686 0.075232 -0.001465 0.000064
4.01327 11.54108 14.66649 -0.162752 0.018503 0.008742
4.81098 1.84074 12.45721 0.009711 -0.110766 0.066897
6.72047 1.92013 8.39306 0.119730 0.021329 0.035375
4.80034 1.92013 7.02047 0.000652 -0.027464 -0.018603
6.68317 2.04122 13.87769 0.019134 -0.088293 -0.014284
4.79775 -0.00502 11.05241 0.023016 0.013850 0.003955
6.72047 0.00000 9.74976 0.426833 -0.070869 0.103846
4.80034 0.00000 5.64686 0.021415 0.007738 0.014144
7.62255 0.02526 14.65647 -0.090568 0.049167 -0.034174
4.85279 5.74373 12.41146 0.017771 0.048604 -0.046877
6.72047 5.76040 8.39306 0.057257 -0.004786 0.033120
4.80034 5.76040 7.02047 0.002931 -0.002745 -0.047311
6.61667 5.75392 13.98075 0.034655 0.047928 -0.090311
4.79847 3.78812 11.12040 0.006045 0.029300 -0.131903
6.72047 3.84027 9.74976 -0.024485 0.003309 0.050331
4.80034 3.84027 5.64686 0.011444 0.014648 -0.002682
6.22268 3.84551 15.37520 -0.025042 -0.023346 -0.036987
4.86231 9.63124 12.38212 0.020494 -0.096245 -0.083022
6.72047 9.60067 8.39306 0.009483 -0.016649 0.062370
4.80034 9.60067 7.02047 0.004804 0.001018 -0.029728
6.59389 9.63135 13.98557 0.038359 0.013379 -0.061800
4.80423 7.67775 11.07419 0.014813 0.064942 0.052668
6.72047 7.68054 9.74976 0.378787 0.078492 0.095476
4.80034 7.68054 5.64686 0.015508 0.003547 0.085225
6.22583 7.68876 15.33332 0.020280 -0.007943 -0.047416
4.81871 13.52960 12.48865 0.082847 0.107297 0.045534
6.72047 13.44094 8.39306 0.154066 0.014980 0.038294
4.80034 13.44094 7.02047 0.015591 0.000603 -0.029519
6.69242 13.35613 13.93326 0.014741 -0.009649 -0.070438
4.80007 11.59629 11.12264 0.017064 -0.059525 -0.135305
6.72047 11.52081 9.74976 0.143102 0.023171 0.231308
4.80034 11.52081 5.64686 -0.006087 0.004098 0.011902
6.21270 11.53739 15.41645 0.069209 -0.035932 -0.087642
8.64021 2.03137 12.51561 0.042221 -0.019891 -0.057762
10.56074 1.92013 8.39306 -0.101852 0.017787 -0.026776
8.64061 1.92013 7.02047 -0.007583 -0.022258 -0.077782
10.43949 1.75378 14.03078 0.013846 0.092243 -0.234572
8.64353 0.01189 11.21406 -0.014910 -0.002154 -0.041797
10.56074 0.00000 9.74976 -0.617130 0.010759 0.156247
8.64061 0.00000 5.64686 -0.009550 -0.001645 0.051562
9.77637 0.06290 15.55469 0.082961 -0.154713 -0.061332
8.58234 5.77989 12.60029 0.035621 -0.068242 -0.031969
10.56074 5.76040 8.39306 0.067718 -0.049522 0.051405
8.64061 5.76040 7.02047 0.050621 -0.002420 0.045481
10.66527 5.72979 13.73805 -0.058580 -0.051403 -0.053701
8.64356 3.91217 11.12002 0.008821 0.020246 0.076684
10.56074 3.84027 9.74976 0.035446 -0.097045 0.135564
8.64061 3.84027 5.64686 -0.045472 -0.009108 0.008413
11.57305 3.72077 14.52451 0.034693 0.004625 0.124678
8.59630 9.61262 12.65384 -0.017729 0.033506 0.030519
10.56074 9.60067 8.39306 0.189247 -0.102980 0.061880
8.64061 9.60067 7.02047 0.012512 0.088073 0.070944
10.45817 9.64819 14.24912 -0.006954 -0.069782 -0.049327
8.63794 7.70357 11.21599 0.012283 -0.028640 -0.039098
10.56074 7.68054 9.74976 -0.646183 0.165649 0.219168
8.64061 7.68054 5.64686 0.011958 -0.008623 -0.096675
11.28061 7.59123 15.11709 0.008103 -0.039962 -0.027979
8.68261 13.39019 12.58306 -0.044045 -0.057650 -0.083939
10.56074 13.44094 8.39306 -0.165469 -0.077499 -0.133181
8.64061 13.44094 7.02047 -0.022691 0.101960 -0.107513
10.48329 13.60909 14.15397 -0.087388 0.108337 -0.176247
8.65811 11.49790 11.17612 0.021435 0.015236 -0.006027
10.56074 11.52081 9.74976 -0.168652 0.345658 0.339056
8.64061 11.52081 5.64686 -0.012486 -0.007199 0.034863
11.17068 11.65471 15.43528 0.122561 -0.159465 -0.028830
12.44042 1.78639 12.65250 0.074576 0.233152 0.076291
14.40101 1.92013 8.39306 0.073336 0.048680 -0.054614
12.48088 1.92013 7.02047 0.026760 -0.031225 0.092702
14.41034 1.91896 14.03881 0.035581 -0.071840 -0.170180
12.47291 0.06930 11.03186 0.035356 0.028576 0.425720
14.40101 0.00000 9.74976 0.492496 0.036196 0.232511
12.48088 0.00000 5.64686 0.005898 0.022682 -0.083549
15.17358 0.09775 15.37862 -0.061411 -0.103522 -0.155527
12.49150 5.63214 12.25750 -0.066559 0.301398 -0.085879
14.40101 5.76040 8.39306 -0.086670 -0.019287 0.034687
12.48088 5.76040 7.02047 -0.009496 0.025737 0.014451
14.23727 5.59569 13.81615 0.191471 0.070965 0.150826
12.47766 3.65537 11.13151 -0.024517 -0.111647 -0.151197
14.40101 3.84027 9.74976 -0.063113 -0.176197 0.172485
12.48088 3.84027 5.64686 -0.026984 0.044323 -0.072234
13.78156 3.80861 15.33350 -0.071032 0.069411 -0.079592
12.45515 8.49752 13.16374 0.090911 -0.150296 -0.120069
14.40101 9.60067 8.39306 -0.156191 -0.098289 0.020192
12.48088 9.60067 7.02047 -0.027631 0.023839 0.023866
14.48091 9.66121 14.28204 -0.069384 -0.065146 -0.069057
12.48613 7.60424 11.02389 -0.029108 -0.345475 0.166277
14.40101 7.68054 9.74976 0.583165 0.207631 0.122579
12.48088 7.68054 5.64686 0.068722 -0.018644 0.022849
13.68538 7.58053 15.04227 0.047338 -0.081705 -0.012719
12.47681 13.99300 12.89149 0.075673 0.244225 -0.665849
14.40101 13.44094 8.39306 0.160737 -0.020531 -0.175447
12.48088 13.44094 7.02047 0.018600 -0.004449 0.149078
14.46406 13.55634 14.14808 0.058634 0.090774 -0.192592
12.48696 12.33922 10.90205 -0.050068 -0.231072 -0.017046
14.40101 11.52081 9.74976 0.184340 0.305525 0.332463
12.48088 11.52081 5.64686 0.002584 -0.032595 -0.113140
13.73565 11.64909 15.48303 -0.076924 -0.128351 -0.101416
12.47102 11.14433 13.13547 0.021602 -0.131542 -0.292685
-----------------------------------------------------------------------------------
total drift: 0.011543 0.000081 0.046557
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.2700139139 eV
energy without entropy= -640.2765879712 energy(sigma->0) = -640.27220527
d Force = 0.7516704E-01[ 0.436E-02, 0.146E+00] d Energy = 0.7660933E-01-0.144E-02
d Force =-0.9438149E+02[-0.946E+02,-0.941E+02] d Ewald =-0.9437868E+02-0.281E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2492: real time 0.2491
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1953: real time 0.1952
FEWALD: cpu time 0.0140: real time 0.0141
ORTHCH: cpu time 0.4453: real time 0.4511
LOOP+: cpu time 29.8097: real time 30.0135
----------------------------------------- Iteration 31( 1) ---------------------------------------
POTLOK: cpu time 0.2164: real time 0.2165
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.3770: real time 2.3906
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1235
MIXING: cpu time 0.0068: real time 0.0068
--------------------------------------------
LOOP: cpu time 2.7468: real time 2.7675
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.5576986E-01 (-0.2894070E+00)
number of electron 525.9999801 magnetization
augmentation part -22.6741794 magnetization
free energy = -0.640325780537E+03 energy without entropy= -0.640333415510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
POTLOK: cpu time 0.2156: real time 0.2155
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5952: real time 2.6097
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1238
MIXING: cpu time 0.0070: real time 0.0070
--------------------------------------------
LOOP: cpu time 2.9637: real time 2.9855
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.8647251E-02 (-0.1070391E-01)
number of electron 525.9999800 magnetization
augmentation part -22.6675703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8642
0.8642
free energy = -0.640334427787E+03 energy without entropy= -0.640342849655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
POTLOK: cpu time 0.2162: real time 0.2162
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6784: real time 2.6931
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1174: real time 0.1248
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.0486: real time 3.0707
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2206045E-03 (-0.1300666E-02)
number of electron 525.9999801 magnetization
augmentation part -22.6690804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6817
0.9061 0.4572
free energy = -0.640334648392E+03 energy without entropy= -0.640341786817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
POTLOK: cpu time 0.2154: real time 0.2153
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6613: real time 2.6751
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1242
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 3.0303: real time 3.0519
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.6556988E-03 (-0.4809927E-03)
number of electron 525.9999801 magnetization
augmentation part -22.6686548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7917
1.0215 1.0215 0.3322
free energy = -0.640333992693E+03 energy without entropy= -0.640340905881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
POTLOK: cpu time 0.2164: real time 0.2165
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6951: real time 2.7090
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1237
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.0653: real time 3.0868
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.7292179E-04 (-0.1398423E-03)
number of electron 525.9999801 magnetization
augmentation part -22.6681199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8972
1.3544 1.3544 0.5951 0.2850
free energy = -0.640333919771E+03 energy without entropy= -0.640342038203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
POTLOK: cpu time 0.2166: real time 0.2165
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 2.6041: real time 2.6190
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1231
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 2.9747: real time 2.9966
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.3651918E-04 (-0.5488824E-04)
number of electron 525.9999801 magnetization
augmentation part -22.6681582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0311
2.2289 1.2092 0.9986 0.4289 0.2897
free energy = -0.640333883252E+03 energy without entropy= -0.640341110812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
POTLOK: cpu time 0.2166: real time 0.2168
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6212: real time 2.6351
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1231
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 2.9923: real time 3.0131
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.3099319E-04 (-0.2258945E-04)
number of electron 525.9999801 magnetization
augmentation part -22.6679590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9631
2.3787 1.0877 1.0877 0.2894 0.4674 0.4674
free energy = -0.640333914245E+03 energy without entropy= -0.640341339823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 8) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2169
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.1207: real time 2.1351
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1236
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 2.4924: real time 2.5141
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.1172514E-04 (-0.9969932E-05)
number of electron 525.9999801 magnetization
augmentation part -22.6678799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9636
2.4818 1.1340 1.1340 0.8733 0.2892 0.4585 0.3746
free energy = -0.640333902520E+03 energy without entropy= -0.640341337904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 9) ---------------------------------------
POTLOK: cpu time 0.2169: real time 0.2168
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 1.7800: real time 1.7940
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.0263: real time 2.0402
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.2137152E-05 (-0.3157448E-05)
number of electron 525.9999801 magnetization
augmentation part -22.6678799 magnetization
free energy = -0.640333904657E+03 energy without entropy= -0.640341320096E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5373 2 -88.2844 3 -88.0019 4 -88.6308 5 -88.5751
6 -88.3010 7 -88.3701 8 -88.9556 9 -88.7829 10 -88.2950
11 -87.9940 12 -88.7258 13 -88.3616 14 -88.2804 15 -88.3307
16 -89.1218 17 -89.0361 18 -88.3083 19 -88.0214 20 -88.7370
21 -88.6514 22 -88.3549 23 -88.3016 24 -89.1454 25 -88.6649
26 -88.3011 27 -88.0052 28 -88.7121 29 -88.5240 30 -88.3536
31 -88.3338 32 -89.1467 33 -88.4531 34 -88.2660 35 -88.0075
36 -88.4840 37 -88.1914 38 -88.3013 39 -88.3173 40 -88.9453
41 -88.5177 42 -88.2798 43 -88.0219 44 -88.5164 45 -88.3588
46 -88.2674 47 -88.3127 48 -88.2214 49 -88.4826 50 -88.2898
51 -88.0316 52 -88.5436 53 -88.2747 54 -88.3142 55 -88.4062
56 -88.1257 57 -88.5264 58 -88.2713 59 -88.0258 60 -88.5466
61 -88.3824 62 -88.3356 63 -88.3477 64 -88.2418 65 -88.4806
66 -88.3016 67 -87.9778 68 -88.5970 69 -88.5674 70 -88.3762
71 -88.3343 72 -88.2198 73 -88.6178 74 -88.3122 75 -87.9881
76 -88.6484 77 -88.3567 78 -88.3127 79 -88.3186 80 -88.9064
81 -88.8371 82 -88.3767 83 -88.0335 84 -89.4555 85 -88.5648
86 -88.4160 87 -88.3085 88 -89.0848 89 -88.5941 90 -88.3332
91 -87.9926 92 -88.7949 93 -88.4887 94 -88.5095 95 -88.3581
96 -88.9870 97 -88.6720 98 -88.2987 99 -88.0174 100 -88.5672
101 -88.4944 102 -88.3833 103 -88.3327 104 -88.3451 105 -88.2671
106 -88.3367 107 -87.9999 108 -88.6447 109 -88.3889 110 -88.3220
111 -88.3289 112 -88.1193 113 -89.2529 114 -88.3806 115 -88.0194
116 -89.4776 117 -88.4694 118 -88.4277 119 -88.3604 120 -88.9937
121 -88.9225 122 -88.3364 123 -88.0394 124 -88.8224 125 -89.0158
126 -88.5279 127 -88.3158 128 -89.0005 129-106.5832
E-fermi : 0.6447 XC(G=0): -5.7726 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0681 2.00000
2 -21.0448 2.00000
3 -21.0300 2.00000
4 -20.9959 2.00000
5 -20.9886 2.00000
6 -11.6436 2.00000
7 -11.0417 2.00000
8 -10.8075 2.00000
9 -10.7313 2.00000
10 -10.4849 2.00000
11 -10.4304 2.00000
12 -10.3924 2.00000
13 -10.3156 2.00000
14 -10.0194 2.00000
15 -9.9927 2.00000
16 -9.9796 2.00000
17 -9.9280 2.00000
18 -9.8294 2.00000
19 -9.7229 2.00000
20 -9.5700 2.00000
21 -9.5205 2.00000
22 -9.3677 2.00000
23 -9.3478 2.00000
24 -9.3018 2.00000
25 -9.2493 2.00000
26 -9.2021 2.00000
27 -9.1668 2.00000
28 -8.9826 2.00000
29 -8.9761 2.00000
30 -8.9545 2.00000
31 -8.8985 2.00000
32 -8.8677 2.00000
33 -8.8204 2.00000
34 -8.7660 2.00000
35 -8.7658 2.00000
36 -8.6861 2.00000
37 -8.6395 2.00000
38 -8.5843 2.00000
39 -8.5296 2.00000
40 -8.4978 2.00000
41 -8.4368 2.00000
42 -8.4169 2.00000
43 -8.4096 2.00000
44 -8.3866 2.00000
45 -8.3532 2.00000
46 -8.3224 2.00000
47 -8.2839 2.00000
48 -8.2225 2.00000
49 -8.2069 2.00000
50 -8.1811 2.00000
51 -8.1363 2.00000
52 -8.1043 2.00000
53 -7.9341 2.00000
54 -7.8721 2.00000
55 -7.8045 2.00000
56 -7.7985 2.00000
57 -7.7339 2.00000
58 -7.6929 2.00000
59 -7.5956 2.00000
60 -7.4559 2.00000
61 -7.3132 2.00000
62 -7.2978 2.00000
63 -7.2141 2.00000
64 -7.1893 2.00000
65 -7.0968 2.00000
66 -7.0365 2.00000
67 -7.0202 2.00000
68 -6.9315 2.00000
69 -6.8415 2.00000
70 -6.7791 2.00000
71 -6.6196 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1161: real time 0.1232
FORLOC: cpu time 0.2405: real time 0.2404
FORNL : cpu time 0.4178: real time 0.4206
STRESS: cpu time 1.2792: real time 1.2840
FORCOR: cpu time 0.4611: real time 0.4612
FORHAR: cpu time 0.2805: real time 0.2804
MIXING: cpu time 0.0102: real time 0.0102
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 36789.33761 38136.43496-47265.31864 -1.73612 -82.47965 75.29776
Hartree 40423.39453 41054.44949-39194.99807 -0.79077 -47.68043 20.67751
E(xc) -1668.11538 -1669.49324 -1668.44096 0.00799 0.01676 -0.38596
Local -83759.03154-85825.59238 79911.24675 3.06515 130.57157 -103.94713
n-local 5038.85025 5141.26445 5016.70632 -0.28269 -2.18720 13.26987
augment -575.90244 -593.47813 -578.32366 0.03417 0.67477 -1.32694
Kinetic 3595.59373 3670.29879 3638.00564 -0.19203 -2.62552 -3.66291
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -32.2214699 37.5357189 -17.4708386 0.1056990 -3.7097027 -0.0778102
in kB -10.4871663 12.2168022 -5.6862579 0.0344020 -1.2074021 -0.0253250
external PRESSURE = -1.3188740 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
0.107E+02 0.226E+01 -.702E+02 0.611E-12 -.238E-12 0.796E-12 -.107E+02 -.226E+01 0.703E+02 -.700E-02 -.473E-02 -.587E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.90522 2.01789 12.53554 0.013161 0.014132 -0.026807
2.88020 1.92013 8.39306 -0.106162 0.015763 0.060590
0.96007 1.92013 7.02047 -0.020266 -0.025291 -0.090442
2.88594 1.96558 13.84502 0.032848 -0.016817 0.006215
0.94626 0.01732 11.21283 0.011663 -0.034587 -0.081107
2.88020 0.00000 9.74976 -0.519157 -0.021273 0.107401
0.96007 0.00000 5.64686 0.040746 0.005816 0.097203
2.05767 0.04120 14.86690 -0.042778 -0.020199 -0.124637
0.92936 5.76052 12.58586 -0.018442 0.014766 -0.021409
2.88020 5.76040 8.39306 -0.063568 -0.020823 0.070645
0.96007 5.76040 7.02047 -0.038504 -0.034640 0.041100
2.93265 5.76913 13.89769 -0.057610 0.027995 -0.046976
0.95883 3.88769 11.12410 -0.006992 0.034762 0.003976
2.88020 3.84027 9.74976 -0.015821 0.003250 0.015343
0.96007 3.84027 5.64686 0.074437 0.021977 0.019769
4.01198 3.86140 14.62278 -0.075167 -0.073168 0.082951
0.92966 9.61173 12.62757 0.070200 0.004429 -0.048285
2.88020 9.60067 8.39306 -0.028399 0.013518 0.093630
0.96007 9.60067 7.02047 -0.048349 0.090315 0.079524
2.97144 9.62078 13.86681 -0.040367 0.018123 0.030766
0.94624 7.69109 11.20244 0.016648 -0.040305 0.025744
2.88020 7.68054 9.74976 -0.369429 0.062621 0.140320
0.96007 7.68054 5.64686 -0.023099 0.003411 -0.113282
4.04168 7.68257 14.58625 -0.055134 0.044478 0.015277
0.90749 13.39111 12.56830 0.031594 -0.023571 -0.009288
2.88020 13.44094 8.39306 -0.152179 0.010378 0.074605
0.96007 13.44094 7.02047 -0.051908 0.039216 -0.096278
2.89257 13.44730 13.89403 -0.066135 -0.015068 -0.006014
0.94298 11.50502 11.16774 -0.009752 -0.033047 -0.033007
2.88020 11.52081 9.74976 -0.156760 -0.008476 0.174652
0.96007 11.52081 5.64686 0.073242 -0.000699 0.002354
4.00760 11.54142 14.66946 -0.124509 0.025991 0.009378
4.81236 1.83924 12.45884 0.011587 -0.075415 0.038756
6.72047 1.92013 8.39306 0.118709 0.021352 0.033326
4.80034 1.92013 7.02047 0.000852 -0.027590 -0.019843
6.68561 2.03959 13.87600 0.005570 -0.065405 -0.008291
4.79771 -0.00557 11.05446 0.019333 0.017348 -0.027908
6.72047 0.00000 9.74976 0.412729 -0.069473 0.105519
4.80034 0.00000 5.64686 0.021547 0.007539 0.013919
7.61968 0.02674 14.65747 -0.049164 0.012879 -0.032842
4.85484 5.74496 12.40953 -0.003743 0.040713 -0.047060
6.72047 5.76040 8.39306 0.058591 -0.004207 0.033608
4.80034 5.76040 7.02047 0.003138 -0.004178 -0.049319
6.61672 5.75420 13.97799 0.041994 0.041454 -0.087020
4.79862 3.78887 11.11895 0.007013 0.007794 -0.107533
6.72047 3.84027 9.74976 -0.021059 0.001847 0.041704
4.80034 3.84027 5.64686 0.011294 0.014628 -0.001052
6.21847 3.84539 15.36826 -0.000097 -0.027179 -0.020583
4.86159 9.62925 12.37963 0.026677 -0.061672 -0.060566
6.72047 9.60067 8.39306 0.009758 -0.017162 0.060806
4.80034 9.60067 7.02047 0.004851 0.002985 -0.030710
6.59550 9.63009 13.98142 0.026565 0.015982 -0.049045
4.80379 7.67912 11.07381 0.019759 0.038731 0.033236
6.72047 7.68054 9.74976 0.381997 0.084097 0.099410
4.80034 7.68054 5.64686 0.015686 0.003620 0.088933
6.22352 7.68762 15.32797 0.039449 0.004580 -0.036906
4.82006 13.52993 12.48921 0.063720 0.073299 0.031998
6.72047 13.44094 8.39306 0.153410 0.015625 0.036655
4.80034 13.44094 7.02047 0.015646 0.000185 -0.028145
6.69474 13.35597 13.92853 0.017789 -0.011355 -0.052432
4.79970 11.59510 11.12010 0.020186 -0.041432 -0.103546
6.72047 11.52081 9.74976 0.150118 0.016095 0.223832
4.80034 11.52081 5.64686 -0.006227 0.003251 0.011513
6.21164 11.53612 15.41061 0.061945 -0.027300 -0.089879
8.64189 2.02830 12.51228 0.014313 -0.009952 -0.070384
10.56074 1.92013 8.39306 -0.109568 0.010511 -0.026467
8.64061 1.92013 7.02047 -0.010181 -0.022663 -0.083091
10.44038 1.75567 14.02128 0.012831 0.062055 -0.166295
8.64481 0.01087 11.20945 -0.028346 -0.006893 -0.034534
10.56074 0.00000 9.74976 -0.520298 0.022903 0.190410
8.64061 0.00000 5.64686 -0.009388 -0.000844 0.055533
9.78173 0.05841 15.54141 0.055756 -0.115554 -0.046335
8.58275 5.77808 12.59804 0.028741 -0.051039 -0.029092
10.56074 5.76040 8.39306 0.064180 -0.047217 0.052258
8.64061 5.76040 7.02047 0.047483 -0.002229 0.041892
10.66410 5.72584 13.73564 -0.034011 -0.046923 -0.048811
8.64357 3.91047 11.11992 0.006419 0.024511 0.065563
10.56074 3.84027 9.74976 0.004921 -0.098617 0.098922
8.64061 3.84027 5.64686 -0.044384 -0.009039 0.014232
11.57167 3.71759 14.52672 0.012773 0.036717 0.121529
8.60101 9.61454 12.65592 -0.041648 0.010737 0.000607
10.56074 9.60067 8.39306 0.195216 -0.098536 0.069074
8.64061 9.60067 7.02047 0.010421 0.083633 0.070835
10.46147 9.64261 14.24356 -0.005889 -0.057836 -0.031176
8.63866 7.70534 11.21643 0.005978 -0.038780 -0.038481
10.56074 7.68054 9.74976 -0.628349 0.158558 0.228632
8.64061 7.68054 5.64686 0.012629 -0.008160 -0.096099
11.27793 7.58842 15.11582 0.028839 -0.051004 -0.036736
8.68369 13.38882 12.57644 -0.069637 -0.047911 -0.070200
10.56074 13.44094 8.39306 -0.162222 -0.076889 -0.120595
8.64061 13.44094 7.02047 -0.025087 0.102555 -0.108191
10.47996 13.60666 14.14578 0.010197 0.097572 -0.235862
8.65930 11.49671 11.17476 0.009971 0.007362 -0.013916
10.56074 11.52081 9.74976 -0.152085 0.346989 0.321359
8.64061 11.52081 5.64686 -0.010553 -0.006252 0.036617
11.17414 11.65250 15.41855 0.131824 -0.162411 0.000354
12.44305 1.80546 12.65188 0.074892 0.229289 0.076205
14.40101 1.92013 8.39306 0.083839 0.041169 -0.053773
12.48088 1.92013 7.02047 0.025947 -0.027341 0.085732
14.41237 1.91724 14.03064 0.030568 -0.051812 -0.110165
12.47239 0.09238 11.05008 0.032336 0.014148 0.173752
14.40101 0.00000 9.74976 0.407791 0.053466 0.280244
12.48088 0.00000 5.64686 0.005273 0.020044 -0.076569
15.17034 0.09209 15.36896 -0.055716 -0.072531 -0.142789
12.49196 5.63095 12.25494 -0.028831 0.120867 -0.021738
14.40101 5.76040 8.39306 -0.081802 -0.017910 0.035164
12.48088 5.76040 7.02047 -0.009564 0.024604 0.008663
14.24360 5.59717 13.81725 0.134010 0.076113 0.107097
12.47837 3.65265 11.11967 -0.021933 -0.003121 -0.057196
14.40101 3.84027 9.74976 -0.021664 -0.172372 0.135418
12.48088 3.84027 5.64686 -0.026247 0.043314 -0.065297
13.77994 3.80694 15.32624 -0.037343 0.055451 -0.055967
12.46160 8.48764 13.15917 0.068490 -0.128303 -0.067900
14.40101 9.60067 8.39306 -0.162242 -0.095508 0.030296
12.48088 9.60067 7.02047 -0.026237 0.022929 0.015718
14.48110 9.65923 14.27899 -0.071060 -0.085499 -0.091098
12.48622 7.58658 11.02743 -0.024749 -0.211707 0.032452
14.40101 7.68054 9.74976 0.574416 0.197906 0.136326
12.48088 7.68054 5.64686 0.067196 -0.016671 0.028085
13.68360 7.57936 15.04502 0.063337 -0.073540 -0.010849
12.47704 13.98748 12.86623 0.067593 0.155114 -0.514444
14.40101 13.44094 8.39306 0.156918 -0.020133 -0.162608
12.48088 13.44094 7.02047 0.018098 -0.003538 0.139453
14.46569 13.55201 14.14120 -0.015250 0.103403 -0.249501
12.48843 12.33880 10.90203 -0.060676 -0.238586 -0.055544
14.40101 11.52081 9.74976 0.187958 0.298741 0.316070
12.48088 11.52081 5.64686 0.001903 -0.033296 -0.105678
13.74051 11.64615 15.46737 -0.134439 -0.124121 -0.089147
12.46424 11.13356 13.11990 0.062665 -0.160535 -0.236406
-----------------------------------------------------------------------------------
total drift: 0.018373 0.001211 0.038398
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.3339046573 eV
energy without entropy= -640.3413200955 energy(sigma->0) = -640.33637647
d Force = 0.6375506E-01[ 0.535E-01, 0.740E-01] d Energy = 0.6389074E-01-0.136E-03
d Force =-0.5656693E+02[-0.566E+02,-0.566E+02] d Ewald =-0.5656711E+02 0.182E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2500: real time 0.2500
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.063891 1 .order -0.063755 -0.074034 -0.053476
(g-gl).g = 0.970E-01 g.g = 0.101E+00 gl.gl = 0.959E-01
g(Force) = 0.101E+00 g(Stress)= 0.000E+00 ortho = 0.202E-02
gamma = 1.01073
trial = 0.72000
opt step = 2.37635 (harmonic = 2.59283) maximal distance =0.07618515
next E = -640.397067 (d E = -0.12705)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1956: real time 0.1956
FEWALD: cpu time 0.0141: real time 0.0141
ORTHCH: cpu time 0.4464: real time 0.4512
LOOP+: cpu time 29.0963: real time 29.3018
----------------------------------------- Iteration 32( 1) ---------------------------------------
POTLOK: cpu time 0.2168: real time 0.2167
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3324: real time 2.3456
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1236
MIXING: cpu time 0.0065: real time 0.0067
--------------------------------------------
LOOP: cpu time 2.7022: real time 2.7227
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1761123E-01 (-0.1540837E+01)
number of electron 525.9999828 magnetization
augmentation part -22.6810579 magnetization
free energy = -0.640351513748E+03 energy without entropy= -0.640363281940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
POTLOK: cpu time 0.2145: real time 0.2144
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5849: real time 2.5992
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1161: real time 0.1232
MIXING: cpu time 0.0070: real time 0.0070
--------------------------------------------
LOOP: cpu time 2.9519: real time 2.9732
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.4996214E-01 (-0.5907825E-01)
number of electron 525.9999826 magnetization
augmentation part -22.6632844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8834
0.8834
free energy = -0.640401475888E+03 energy without entropy= -0.640413625339E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
POTLOK: cpu time 0.2153: real time 0.2152
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6262: real time 2.6391
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1233
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 2.9946: real time 3.0144
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.7931744E-03 (-0.4557952E-02)
number of electron 525.9999827 magnetization
augmentation part -22.6656782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7271
0.8044 0.6499
free energy = -0.640402269062E+03 energy without entropy= -0.640412700039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
POTLOK: cpu time 0.2147: real time 0.2148
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5851: real time 2.5984
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1244
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 2.9532: real time 2.9746
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1815192E-02 (-0.2103112E-02)
number of electron 525.9999827 magnetization
augmentation part -22.6654561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8828
1.1540 1.1540 0.3405
free energy = -0.640400453870E+03 energy without entropy= -0.640410414976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
POTLOK: cpu time 0.2137: real time 0.2137
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6387: real time 2.6536
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1161: real time 0.1229
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.0061: real time 3.0278
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.3761280E-03 (-0.7650557E-03)
number of electron 525.9999827 magnetization
augmentation part -22.6648229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9739
1.7418 1.1893 0.6760 0.2887
free energy = -0.640400077742E+03 energy without entropy= -0.640412350225E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
POTLOK: cpu time 0.2153: real time 0.2154
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6767: real time 2.6901
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1243
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0460: real time 3.0677
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.3019869E-03 (-0.3224425E-03)
number of electron 525.9999827 magnetization
augmentation part -22.6650059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0384
2.3265 1.0650 1.0650 0.4464 0.2892
free energy = -0.640399775755E+03 energy without entropy= -0.640409868363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
POTLOK: cpu time 0.2157: real time 0.2157
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5866: real time 2.6009
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1237
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 2.9568: real time 2.9784
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.5484940E-04 (-0.1115153E-03)
number of electron 525.9999827 magnetization
augmentation part -22.6645800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9590
2.4132 1.0662 1.0662 0.2903 0.4823 0.4360
free energy = -0.640399830605E+03 energy without entropy= -0.640410335883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 8) ---------------------------------------
POTLOK: cpu time 0.2159: real time 0.2158
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.6573: real time 2.6708
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1231
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 3.0280: real time 3.0484
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.5176370E-04 (-0.3247451E-04)
number of electron 525.9999827 magnetization
augmentation part -22.6643560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9774
2.4739 1.1691 1.1691 0.8827 0.2892 0.4609 0.3969
free energy = -0.640399778841E+03 energy without entropy= -0.640410408703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 9) ---------------------------------------
POTLOK: cpu time 0.2163: real time 0.2162
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.4439: real time 2.4576
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.6895: real time 2.7032
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4411515E-05 (-0.8644233E-05)
number of electron 525.9999827 magnetization
augmentation part -22.6643560 magnetization
free energy = -0.640399783252E+03 energy without entropy= -0.640410359152E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5428 2 -88.2854 3 -88.0028 4 -88.6406 5 -88.5656
6 -88.2959 7 -88.3738 8 -88.9647 9 -88.7834 10 -88.2966
11 -87.9954 12 -88.7282 13 -88.3690 14 -88.2812 15 -88.3383
16 -89.1140 17 -89.0305 18 -88.3065 19 -88.0217 20 -88.7410
21 -88.6483 22 -88.3508 23 -88.3016 24 -89.1408 25 -88.6473
26 -88.3011 27 -88.0079 28 -88.7044 29 -88.5173 30 -88.3493
31 -88.3366 32 -89.1407 33 -88.4592 34 -88.2662 35 -88.0089
36 -88.4944 37 -88.1861 38 -88.2991 39 -88.3180 40 -88.9453
41 -88.5124 42 -88.2824 43 -88.0249 44 -88.5160 45 -88.3598
46 -88.2689 47 -88.3137 48 -88.2206 49 -88.4840 50 -88.2874
51 -88.0327 52 -88.5453 53 -88.2666 54 -88.3140 55 -88.4115
56 -88.1257 57 -88.5217 58 -88.2729 59 -88.0261 60 -88.5407
61 -88.3800 62 -88.3365 63 -88.3509 64 -88.2373 65 -88.4924
66 -88.2910 67 -87.9787 68 -88.6044 69 -88.5560 70 -88.3601
71 -88.3377 72 -88.2160 73 -88.6213 74 -88.3133 75 -87.9911
76 -88.6509 77 -88.3633 78 -88.3136 79 -88.3255 80 -88.9042
81 -88.8345 82 -88.3751 83 -88.0345 84 -89.4521 85 -88.5668
86 -88.4154 87 -88.3088 88 -89.0821 89 -88.5777 90 -88.3285
91 -87.9946 92 -88.7812 93 -88.4850 94 -88.5028 95 -88.3610
96 -88.9789 97 -88.6190 98 -88.2890 99 -88.0165 100 -88.5589
101 -88.3958 102 -88.3715 103 -88.3328 104 -88.3424 105 -88.2476
106 -88.3345 107 -88.0019 108 -88.6545 109 -88.3659 110 -88.3200
111 -88.3305 112 -88.1121 113 -89.2425 114 -88.3789 115 -88.0167
116 -89.4705 117 -88.4437 118 -88.4252 119 -88.3595 120 -88.9864
121 -88.8404 122 -88.3321 123 -88.0368 124 -88.8022 125 -88.9726
126 -88.5190 127 -88.3176 128 -88.9858 129-106.5709
E-fermi : 0.6423 XC(G=0): -5.7659 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0567 2.00000
2 -21.0336 2.00000
3 -21.0227 2.00000
4 -20.9835 2.00000
5 -20.9756 2.00000
6 -11.6462 2.00000
7 -11.0465 2.00000
8 -10.8015 2.00000
9 -10.7473 2.00000
10 -10.4858 2.00000
11 -10.4405 2.00000
12 -10.3955 2.00000
13 -10.3220 2.00000
14 -10.0140 2.00000
15 -10.0000 2.00000
16 -9.9784 2.00000
17 -9.9341 2.00000
18 -9.8408 2.00000
19 -9.7256 2.00000
20 -9.5639 2.00000
21 -9.5268 2.00000
22 -9.3773 2.00000
23 -9.3475 2.00000
24 -9.3092 2.00000
25 -9.2620 2.00000
26 -9.1959 2.00000
27 -9.1757 2.00000
28 -8.9933 2.00000
29 -8.9827 2.00000
30 -8.9602 2.00000
31 -8.9057 2.00000
32 -8.8722 2.00000
33 -8.8260 2.00000
34 -8.7735 2.00000
35 -8.7649 2.00000
36 -8.6873 2.00000
37 -8.6484 2.00000
38 -8.5962 2.00000
39 -8.5387 2.00000
40 -8.5038 2.00000
41 -8.4384 2.00000
42 -8.4227 2.00000
43 -8.4141 2.00000
44 -8.3885 2.00000
45 -8.3545 2.00000
46 -8.3228 2.00000
47 -8.2795 2.00000
48 -8.2223 2.00000
49 -8.2081 2.00000
50 -8.1877 2.00000
51 -8.1432 2.00000
52 -8.1144 2.00000
53 -7.9168 2.00000
54 -7.8805 2.00000
55 -7.8059 2.00000
56 -7.8002 2.00000
57 -7.7327 2.00000
58 -7.6927 2.00000
59 -7.5983 2.00000
60 -7.4653 2.00000
61 -7.3232 2.00000
62 -7.2995 2.00000
63 -7.2207 2.00000
64 -7.1977 2.00000
65 -7.1027 2.00000
66 -7.0450 2.00000
67 -7.0231 2.00000
68 -6.9286 2.00000
69 -6.8407 2.00000
70 -6.7893 2.00000
71 -6.6161 2.00000
72 -6.6034 2.00000
73 -6.5619 2.00000
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76 -6.2590 2.00000
77 -6.2399 2.00000
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79 -6.1582 2.00000
80 -6.1492 2.00000
81 -6.1186 2.00000
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83 -5.9228 2.00000
84 -5.8986 2.00000
85 -5.8641 2.00000
86 -5.7716 2.00000
87 -5.7377 2.00000
88 -5.7144 2.00000
89 -5.7048 2.00000
90 -5.7011 2.00000
91 -5.6735 2.00000
92 -5.6467 2.00000
93 -5.5748 2.00000
94 -5.5385 2.00000
95 -5.5215 2.00000
96 -5.5094 2.00000
97 -5.4960 2.00000
98 -5.4474 2.00000
99 -5.3765 2.00000
100 -5.2952 2.00000
101 -5.2615 2.00000
102 -5.2510 2.00000
103 -5.2228 2.00000
104 -5.0763 2.00000
105 -4.9919 2.00000
106 -4.9004 2.00000
107 -4.7782 2.00000
108 -4.6058 2.00000
109 -4.5135 2.00000
110 -4.4957 2.00000
111 -4.4390 2.00000
112 -4.3958 2.00000
113 -4.3741 2.00000
114 -4.3426 2.00000
115 -4.2972 2.00000
116 -4.2422 2.00000
117 -4.2055 2.00000
118 -4.1984 2.00000
119 -4.0141 2.00000
120 -3.9975 2.00000
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122 -3.8341 2.00000
123 -3.8133 2.00000
124 -3.6608 2.00000
125 -3.5255 2.00000
126 -3.4880 2.00000
127 -3.3971 2.00000
128 -3.3263 2.00000
129 -3.2743 2.00000
130 -3.2650 2.00000
131 -3.2198 2.00000
132 -3.2017 2.00000
133 -3.1742 2.00000
134 -3.1311 2.00000
135 -3.1091 2.00000
136 -3.0647 2.00000
137 -3.0427 2.00000
138 -3.0364 2.00000
139 -2.9956 2.00000
140 -2.9933 2.00000
141 -2.9566 2.00000
142 -2.9397 2.00000
143 -2.9217 2.00000
144 -2.9101 2.00000
145 -2.8684 2.00000
146 -2.8469 2.00000
147 -2.7880 2.00000
148 -2.7302 2.00000
149 -2.7111 2.00000
150 -2.6636 2.00000
151 -2.6480 2.00000
152 -2.6263 2.00000
153 -2.6073 2.00000
154 -2.5883 2.00000
155 -2.5836 2.00000
156 -2.5536 2.00000
157 -2.5382 2.00000
158 -2.5159 2.00000
159 -2.4564 2.00000
160 -2.4482 2.00000
161 -2.3969 2.00000
162 -2.3916 2.00000
163 -2.3585 2.00000
164 -2.3471 2.00000
165 -2.3402 2.00000
166 -2.2714 2.00000
167 -2.2539 2.00000
168 -2.2129 2.00000
169 -2.1891 2.00000
170 -2.1584 2.00000
171 -2.1538 2.00000
172 -2.1410 2.00000
173 -2.0919 2.00000
174 -2.0741 2.00000
175 -2.0524 2.00000
176 -2.0366 2.00000
177 -2.0131 2.00000
178 -1.9793 2.00000
179 -1.9542 2.00000
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184 -1.7608 2.00000
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186 -1.6635 2.00000
187 -1.6434 2.00000
188 -1.6382 2.00000
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190 -1.5569 2.00000
191 -1.5485 2.00000
192 -1.5389 2.00000
193 -1.5113 2.00000
194 -1.4896 2.00000
195 -1.4630 2.00000
196 -1.4051 2.00000
197 -1.3917 2.00000
198 -1.3724 2.00000
199 -1.3424 2.00000
200 -1.3322 2.00000
201 -1.3068 2.00000
202 -1.2875 2.00000
203 -1.2715 2.00000
204 -1.2541 2.00000
205 -1.2112 2.00000
206 -1.1826 2.00000
207 -1.0999 2.00000
208 -1.0939 2.00000
209 -1.0656 2.00000
210 -1.0282 2.00000
211 -1.0170 2.00000
212 -0.9759 2.00000
213 -0.9402 2.00000
214 -0.9253 2.00000
215 -0.8764 2.00000
216 -0.8473 2.00000
217 -0.8158 2.00000
218 -0.8066 2.00000
219 -0.7491 2.00000
220 -0.7282 2.00000
221 -0.7073 2.00000
222 -0.6862 2.00000
223 -0.5633 2.00000
224 -0.5591 2.00000
225 -0.5282 2.00000
226 -0.4940 2.00000
227 -0.4591 2.00000
228 -0.4058 2.00000
229 -0.3946 2.00000
230 -0.3242 2.00000
231 -0.2670 2.00000
232 -0.2225 2.00000
233 -0.2012 2.00000
234 -0.1442 2.00000
235 -0.1103 2.00000
236 -0.0722 2.00001
237 -0.0145 2.00003
238 -0.0000 2.00005
239 0.0237 2.00011
240 0.0519 2.00024
241 0.0632 2.00033
242 0.0817 2.00054
243 0.0998 2.00085
244 0.1116 2.00114
245 0.1475 2.00260
246 0.1746 2.00462
247 0.2018 2.00788
248 0.2247 2.01191
249 0.3702 2.06624
250 0.3725 2.06691
251 0.3917 2.07068
252 0.4052 2.07042
253 0.4155 2.06805
254 0.4629 2.02181
255 0.4920 1.95314
256 0.4994 1.92971
257 0.5039 1.91397
258 0.5136 1.87698
259 0.5226 1.83885
260 0.5373 1.76706
261 0.5449 1.72543
262 0.5633 1.61392
263 0.5776 1.51705
264 0.5971 1.37204
265 0.7689 0.13124
266 0.7823 0.08008
267 0.8719 -0.06889
268 0.9855 -0.03572
269 1.0813 -0.00810
270 1.1745 -0.00109
271 1.2849 -0.00005
272 1.3047 -0.00003
273 1.3523 -0.00001
274 1.3889 -0.00000
275 1.3902 -0.00000
276 1.4229 -0.00000
277 1.4828 -0.00000
278 1.4939 -0.00000
279 1.5035 -0.00000
280 1.5232 -0.00000
281 1.5441 -0.00000
282 1.5917 -0.00000
283 1.7084 -0.00000
284 1.8855 -0.00000
285 1.9325 -0.00000
286 1.9764 -0.00000
287 2.0761 -0.00000
288 2.0782 -0.00000
289 2.1063 -0.00000
290 2.1881 -0.00000
291 2.2155 -0.00000
292 2.2550 -0.00000
293 2.2738 -0.00000
294 2.3029 -0.00000
295 2.3621 -0.00000
296 2.3942 -0.00000
297 2.4189 -0.00000
298 2.4683 -0.00000
299 2.4971 -0.00000
300 2.5206 -0.00000
301 2.5803 -0.00000
302 2.6324 -0.00000
303 2.6736 -0.00000
304 2.7002 -0.00000
305 2.7361 -0.00000
306 2.7427 -0.00000
307 2.7951 -0.00000
308 2.8197 -0.00000
309 2.8433 -0.00000
310 2.8541 -0.00000
311 2.8745 -0.00000
312 2.8954 -0.00000
313 2.9520 -0.00000
314 2.9811 -0.00000
315 3.0092 -0.00000
316 3.0352 -0.00000
317 3.0499 -0.00000
318 3.0734 -0.00000
319 3.0906 -0.00000
320 3.1242 -0.00000
321 3.1267 -0.00000
322 3.1443 -0.00000
323 3.1577 -0.00000
324 3.1811 -0.00000
325 3.1995 -0.00000
326 3.2343 -0.00000
327 3.2796 -0.00000
328 3.2841 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.034 26.559 -0.002 0.001 0.001 -0.003 0.001 0.002
26.559 37.064 -0.002 0.001 0.002 -0.005 0.001 0.003
-0.002 -0.002 4.269 -0.000 -0.000 7.960 -0.001 -0.000
0.001 0.001 -0.000 4.270 0.000 -0.001 7.962 0.001
0.001 0.002 -0.000 0.000 4.270 -0.000 0.001 7.961
-0.003 -0.005 7.960 -0.001 -0.000 14.852 -0.001 -0.001
0.001 0.001 -0.001 7.962 0.001 -0.001 14.855 0.001
0.002 0.003 -0.000 0.001 7.961 -0.001 0.001 14.854
total augmentation occupancy for first ion, spin component: 1
5.813 -2.230 0.031 -0.000 0.080 -0.007 -0.007 -0.025
-2.230 0.990 0.004 -0.008 -0.080 -0.005 0.009 0.020
0.031 0.004 3.275 -0.110 0.033 -0.786 0.033 -0.009
-0.000 -0.008 -0.110 3.160 -0.064 0.033 -0.772 0.015
0.080 -0.080 0.033 -0.064 3.126 -0.009 0.015 -0.756
-0.007 -0.005 -0.786 0.033 -0.009 0.198 -0.011 0.002
-0.007 0.009 0.033 -0.772 0.015 -0.011 0.197 -0.004
-0.025 0.020 -0.009 0.015 -0.756 0.002 -0.004 0.191
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1231
FORLOC: cpu time 0.2394: real time 0.2396
FORNL : cpu time 0.4151: real time 0.4177
STRESS: cpu time 1.2822: real time 1.2866
FORCOR: cpu time 0.4582: real time 0.4583
FORHAR: cpu time 0.2790: real time 0.2790
MIXING: cpu time 0.0099: real time 0.0099
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 36922.90049 38277.64869-47410.06024 -0.41600 -87.74631 75.41008
Hartree 40556.37454 41186.93131-39331.21488 -0.33697 -50.84625 21.59951
E(xc) -1668.58554 -1670.13604 -1668.97980 0.00725 0.00300 -0.39299
Local -84026.35908-86101.34268 80191.45171 1.29135 138.52979 -104.93165
n-local 5038.76000 5144.60825 5017.61264 -0.19091 -2.26109 13.15139
augment -575.56671 -593.59184 -578.14454 -0.00329 0.69341 -1.26378
Kinetic 3597.02469 3673.00331 3640.47118 -0.11028 -2.09797 -3.53296
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -31.7998403 40.7727824 -15.2121520 0.2411497 -3.7254127 0.0396039
in kB -10.3499379 13.2703738 -4.9511201 0.0784873 -1.2125152 0.0128899
external PRESSURE = -0.6768947 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.112E+02 0.234E+01 -.711E+02 -.462E-12 0.462E-13 0.966E-12 -.112E+02 -.234E+01 0.710E+02 -.936E-02 -.421E-02 0.810E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.90991 2.01471 12.53218 0.049011 0.022171 -0.074957
2.88020 1.92013 8.39306 -0.104624 0.013749 0.058041
0.96007 1.92013 7.02047 -0.017346 -0.025193 -0.103132
2.89095 1.97280 13.84330 -0.047214 -0.117710 -0.005061
0.94709 0.01321 11.20871 0.023654 -0.015807 -0.082932
2.88020 0.00000 9.74976 -0.487098 -0.025807 0.120117
0.96007 0.00000 5.64686 0.041608 0.006574 0.106003
2.04771 0.04168 14.83820 -0.052405 -0.002653 -0.067811
0.94438 5.76207 12.58592 -0.101532 0.000933 -0.036873
2.88020 5.76040 8.39306 -0.064194 -0.020197 0.068958
0.96007 5.76040 7.02047 -0.033447 -0.035502 0.033175
2.93839 5.77172 13.89553 -0.016027 -0.036465 -0.036370
0.96122 3.88674 11.12421 -0.028117 0.049319 0.011653
2.88020 3.84027 9.74976 -0.011234 0.002134 -0.006704
0.96007 3.84027 5.64686 0.072186 0.022768 0.032253
4.00016 3.85534 14.63501 -0.047362 0.048590 0.059302
0.93856 9.61442 12.62775 0.022623 -0.041613 -0.050734
2.88020 9.60067 8.39306 -0.027379 0.012993 0.089318
0.96007 9.60067 7.02047 -0.045950 0.079232 0.079062
2.97405 9.61991 13.87005 -0.061307 0.038687 -0.000296
0.94993 7.69242 11.20363 -0.000849 -0.033727 0.009858
2.88020 7.68054 9.74976 -0.366442 0.064780 0.127217
0.96007 7.68054 5.64686 -0.023064 0.005381 -0.110947
4.03585 7.68422 14.58950 -0.036060 0.031590 0.016053
0.90865 13.38865 12.56475 0.062282 -0.058305 -0.074643
2.88020 13.44094 8.39306 -0.148405 0.012685 0.070421
0.96007 13.44094 7.02047 -0.048234 0.044281 -0.100343
2.88934 13.44574 13.88832 -0.017193 -0.033549 -0.019864
0.94448 11.50098 11.16334 -0.010764 0.006767 -0.008580
2.88020 11.52081 9.74976 -0.160695 -0.014887 0.137743
0.96007 11.52081 5.64686 0.068758 0.001481 0.005649
3.99455 11.54220 14.67628 -0.036377 0.044131 0.011631
4.81552 1.83578 12.46258 0.014417 0.003345 -0.024831
6.72047 1.92013 8.39306 0.116066 0.020611 0.028981
4.80034 1.92013 7.02047 0.000928 -0.026158 -0.021024
6.69123 2.03585 13.87211 -0.025701 -0.011251 0.005207
4.79762 -0.00685 11.05918 0.011132 0.023267 -0.099999
6.72047 0.00000 9.74976 0.380153 -0.066163 0.109048
4.80034 0.00000 5.64686 0.021941 0.006691 0.013137
7.61307 0.03015 14.65978 0.045249 -0.070232 -0.029601
4.85954 5.74779 12.40508 -0.054999 0.022381 -0.048259
6.72047 5.76040 8.39306 0.060948 -0.002582 0.035028
4.80034 5.76040 7.02047 0.003290 -0.005853 -0.051719
6.61684 5.75484 13.97165 0.060277 0.025384 -0.077511
4.79896 3.79058 11.11563 0.009205 -0.040431 -0.052572
6.72047 3.84027 9.74976 -0.013311 -0.001516 0.021513
4.80034 3.84027 5.64686 0.010329 0.014685 0.000873
6.20878 3.84510 15.35229 0.057475 -0.035794 0.016130
4.85993 9.62467 12.37390 0.041676 0.015903 -0.010007
6.72047 9.60067 8.39306 0.009543 -0.017401 0.057294
4.80034 9.60067 7.02047 0.004710 0.005796 -0.032024
6.59920 9.62719 13.97186 -0.002977 0.024032 -0.021914
4.80277 7.68227 11.07296 0.029509 -0.022240 -0.010142
6.72047 7.68054 9.74976 0.389839 0.096976 0.108236
4.80034 7.68054 5.64686 0.015962 0.003925 0.095084
6.21821 7.68501 15.31565 0.085301 0.033823 -0.010988
4.82318 13.53071 12.49051 0.017594 -0.003392 0.001250
6.72047 13.44094 8.39306 0.151254 0.016821 0.032824
4.80034 13.44094 7.02047 0.015200 -0.001329 -0.024817
6.70007 13.35560 13.91766 0.024504 -0.015505 -0.009136
4.79883 11.59238 11.11427 0.028188 -0.000486 -0.030240
6.72047 11.52081 9.74976 0.166455 -0.000365 0.205808
4.80034 11.52081 5.64686 -0.006883 0.000891 0.010274
6.20920 11.53318 15.39716 0.045174 -0.006473 -0.094279
8.64576 2.02125 12.50461 -0.055017 0.009764 -0.100558
10.56074 1.92013 8.39306 -0.126242 -0.006208 -0.027375
8.64061 1.92013 7.02047 -0.016049 -0.022031 -0.094579
10.44243 1.76002 13.99940 0.009794 -0.010418 -0.011108
8.64777 0.00854 11.19883 -0.058218 -0.016880 -0.017277
10.56074 0.00000 9.74976 -0.306886 0.060828 0.267837
8.64061 0.00000 5.64686 -0.008519 0.000980 0.064626
9.79406 0.04810 15.51086 -0.008436 -0.020916 -0.005072
8.58371 5.77390 12.59289 0.012124 -0.011083 -0.022058
10.56074 5.76040 8.39306 0.055755 -0.040413 0.052264
8.64061 5.76040 7.02047 0.040671 -0.003079 0.034815
10.66141 5.71675 13.73010 0.022657 -0.034383 -0.035605
8.64357 3.90655 11.11969 0.002634 0.033675 0.039828
10.56074 3.84027 9.74976 -0.069111 -0.101049 0.015330
8.64061 3.84027 5.64686 -0.041379 -0.008822 0.026348
11.56850 3.71027 14.53179 -0.036600 0.117621 0.118887
8.61187 9.61895 12.66070 -0.101758 -0.039449 -0.071460
10.56074 9.60067 8.39306 0.210352 -0.086430 0.083726
8.64061 9.60067 7.02047 0.006597 0.072303 0.070756
10.46908 9.62977 14.23078 -0.004420 -0.027180 0.014877
8.64033 7.70943 11.21742 -0.007963 -0.063109 -0.038310
10.56074 7.68054 9.74976 -0.585154 0.140500 0.254715
8.64061 7.68054 5.64686 0.013981 -0.006509 -0.095279
11.27178 7.58197 15.11290 0.072618 -0.074356 -0.053290
8.68618 13.38569 12.56121 -0.134526 -0.022041 -0.039818
10.56074 13.44094 8.39306 -0.152948 -0.073412 -0.093661
8.64061 13.44094 7.02047 -0.030337 0.103900 -0.111029
10.47231 13.60109 14.12693 0.226602 0.066349 -0.367272
8.66204 11.49396 11.17161 -0.016518 -0.012617 -0.030207
10.56074 11.52081 9.74976 -0.114652 0.349326 0.280661
8.64061 11.52081 5.64686 -0.007213 -0.003837 0.040528
11.18212 11.64743 15.38005 0.153979 -0.167606 0.066582
12.44907 1.84934 12.65046 0.082327 0.231522 0.124426
14.40101 1.92013 8.39306 0.109027 0.023126 -0.053152
12.48088 1.92013 7.02047 0.024486 -0.017511 0.071713
14.41705 1.91328 14.01187 0.023421 -0.009436 0.026860
12.47119 0.14549 11.09199 0.020145 -0.087241 -0.436535
14.40101 0.00000 9.74976 0.225035 0.102319 0.387548
12.48088 0.00000 5.64686 0.004314 0.014127 -0.061813
15.16290 0.07907 15.34675 -0.046296 0.000626 -0.110908
12.49301 5.62822 12.24906 0.052304 -0.328547 0.153712
14.40101 5.76040 8.39306 -0.068628 -0.013994 0.034339
12.48088 5.76040 7.02047 -0.009323 0.021448 -0.002715
14.25815 5.60058 13.81978 0.008098 0.084701 0.012970
12.48000 3.64640 11.09243 -0.016932 0.237723 0.141379
14.40101 3.84027 9.74976 0.079418 -0.161820 0.049438
12.48088 3.84027 5.64686 -0.023770 0.039836 -0.051758
13.77621 3.80308 15.30953 0.036047 0.028522 -0.004348
12.47643 8.46490 13.14865 0.019150 -0.074875 0.051157
14.40101 9.60067 8.39306 -0.176456 -0.087079 0.051148
12.48088 9.60067 7.02047 -0.022990 0.019269 -0.001783
14.48152 9.65467 14.27196 -0.069219 -0.136234 -0.142833
12.48644 7.54596 11.03560 -0.018470 0.135219 -0.311613
14.40101 7.68054 9.74976 0.551559 0.172362 0.173217
12.48088 7.68054 5.64686 0.064398 -0.012020 0.039623
13.67952 7.57666 15.05135 0.101613 -0.053210 -0.005601
12.47756 13.97479 12.80810 0.049272 -0.025217 -0.133425
14.40101 13.44094 8.39306 0.148990 -0.018447 -0.134681
12.48088 13.44094 7.02047 0.017445 -0.001671 0.118052
14.46944 13.54205 14.12540 -0.177928 0.134475 -0.379759
12.49181 12.33785 10.90200 -0.082926 -0.260328 -0.183867
14.40101 11.52081 9.74976 0.197830 0.283364 0.277890
12.48088 11.52081 5.64686 0.001377 -0.034001 -0.089190
13.75171 11.63938 15.43134 -0.267459 -0.111078 -0.050478
12.44864 11.10880 13.08409 0.159071 -0.233538 -0.125663
-----------------------------------------------------------------------------------
total drift: 0.014497 -0.001260 0.006621
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.3997832525 eV
energy without entropy= -640.4103591516 energy(sigma->0) = -640.40330855
d Force = 0.6460818E-01[ 0.620E-02, 0.123E+00] d Energy = 0.6587860E-01-0.127E-02
d Force =-0.1300329E+03[-0.130E+03,-0.130E+03] d Ewald =-0.1300350E+03 0.217E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2489: real time 0.2489
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1953: real time 0.1953
FEWALD: cpu time 0.0140: real time 0.0140
ORTHCH: cpu time 0.4428: real time 0.4483
LOOP+: cpu time 30.0739: real time 30.2754
----------------------------------------- Iteration 33( 1) ---------------------------------------
POTLOK: cpu time 0.2166: real time 0.2166
SETDIJ: cpu time 0.0289: real time 0.0289
EDDAV: cpu time 2.3424: real time 2.3564
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1161: real time 0.1247
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7121: real time 2.7348
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.5329140E-01 (-0.6725347E+00)
number of electron 525.9999981 magnetization
augmentation part -22.6724354 magnetization
free energy = -0.640453070241E+03 energy without entropy= -0.640466175213E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
POTLOK: cpu time 0.2143: real time 0.2142
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.7052: real time 2.7205
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1236
MIXING: cpu time 0.0070: real time 0.0070
--------------------------------------------
LOOP: cpu time 3.0719: real time 3.0946
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2162879E-01 (-0.2310513E-01)
number of electron 525.9999980 magnetization
augmentation part -22.6633347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8846
0.8846
free energy = -0.640474699029E+03 energy without entropy= -0.640486339681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
POTLOK: cpu time 0.2154: real time 0.2154
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7849: real time 2.7989
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1161: real time 0.1233
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.1532: real time 3.1744
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1861723E-03 (-0.8188473E-03)
number of electron 525.9999980 magnetization
augmentation part -22.6631879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0066
1.0066 1.0066
free energy = -0.640474512857E+03 energy without entropy= -0.640487063236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
POTLOK: cpu time 0.2158: real time 0.2157
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7695: real time 2.7834
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1233
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.1387: real time 3.1595
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2938907E-03 (-0.5611451E-03)
number of electron 525.9999980 magnetization
augmentation part -22.6631579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0310
1.3698 1.3698 0.3534
free energy = -0.640474806747E+03 energy without entropy= -0.640486477838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
POTLOK: cpu time 0.2163: real time 0.2163
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7098: real time 2.7251
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1238
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.0800: real time 3.1026
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.4843981E-03 (-0.3614237E-03)
number of electron 525.9999980 magnetization
augmentation part -22.6633030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1357
2.3301 0.9747 0.9452 0.2929
free energy = -0.640474322349E+03 energy without entropy= -0.640486308169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
POTLOK: cpu time 0.2158: real time 0.2157
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.6408: real time 2.6541
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1237
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0106: real time 3.0312
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.3572235E-04 (-0.9379960E-04)
number of electron 525.9999980 magnetization
augmentation part -22.6630067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0345
2.4504 0.9820 0.9820 0.2863 0.4719
free energy = -0.640474358072E+03 energy without entropy= -0.640487034814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
POTLOK: cpu time 0.2160: real time 0.2161
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6244: real time 2.6377
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1246
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 2.9951: real time 3.0168
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.3124633E-04 (-0.2310929E-04)
number of electron 525.9999980 magnetization
augmentation part -22.6629856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0476
2.4880 1.1097 1.1097 0.8867 0.2917 0.4000
free energy = -0.640474326825E+03 energy without entropy= -0.640486634490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 8) ---------------------------------------
POTLOK: cpu time 0.2145: real time 0.2144
SETDIJ: cpu time 0.0283: real time 0.0283
EDDAV: cpu time 2.0571: real time 2.0714
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.3007: real time 2.3150
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2492452E-06 (-0.3677052E-05)
number of electron 525.9999980 magnetization
augmentation part -22.6629856 magnetization
free energy = -0.640474327075E+03 energy without entropy= -0.640486462898E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5463 2 -88.2847 3 -88.0011 4 -88.6458 5 -88.5674
6 -88.2934 7 -88.3714 8 -88.9684 9 -88.7860 10 -88.2952
11 -87.9928 12 -88.7323 13 -88.3720 14 -88.2807 15 -88.3387
16 -89.1134 17 -89.0304 18 -88.3050 19 -88.0187 20 -88.7476
21 -88.6495 22 -88.3506 23 -88.2993 24 -89.1455 25 -88.6420
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31 -88.3353 32 -89.1405 33 -88.4611 34 -88.2653 35 -88.0078
36 -88.4985 37 -88.1857 38 -88.2970 39 -88.3159 40 -88.9454
41 -88.5104 42 -88.2818 43 -88.0233 44 -88.5174 45 -88.3585
46 -88.2685 47 -88.3119 48 -88.2219 49 -88.4871 50 -88.2858
51 -88.0306 52 -88.5418 53 -88.2628 54 -88.3140 55 -88.4101
56 -88.1294 57 -88.5251 58 -88.2725 59 -88.0241 60 -88.5381
61 -88.3794 62 -88.3354 63 -88.3480 64 -88.2370 65 -88.4979
66 -88.2899 67 -87.9774 68 -88.6097 69 -88.5548 70 -88.3563
71 -88.3360 72 -88.2152 73 -88.6255 74 -88.3139 75 -87.9900
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96 -88.9740 97 -88.6137 98 -88.2865 99 -88.0158 100 -88.5558
101 -88.3757 102 -88.3658 103 -88.3304 104 -88.3411 105 -88.2473
106 -88.3324 107 -88.0014 108 -88.6571 109 -88.3525 110 -88.3202
111 -88.3300 112 -88.1273 113 -89.2442 114 -88.3773 115 -88.0159
116 -89.4650 117 -88.4430 118 -88.4219 119 -88.3576 120 -88.9873
121 -88.8156 122 -88.3318 123 -88.0360 124 -88.7989 125 -88.9621
126 -88.5167 127 -88.3166 128 -88.9798 129-106.5704
E-fermi : 0.6435 XC(G=0): -5.7657 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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212 -0.9782 2.00000
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234 -0.1427 2.00000
235 -0.1148 2.00000
236 -0.0761 2.00000
237 -0.0132 2.00004
238 -0.0001 2.00005
239 0.0207 2.00010
240 0.0533 2.00024
241 0.0651 2.00034
242 0.0839 2.00055
243 0.1013 2.00086
244 0.1145 2.00118
245 0.1448 2.00239
246 0.1771 2.00474
247 0.2047 2.00813
248 0.2281 2.01236
249 0.3683 2.06524
250 0.3731 2.06675
251 0.3922 2.07062
252 0.4051 2.07057
253 0.4166 2.06810
254 0.4624 2.02472
255 0.4935 1.95229
256 0.5002 1.93100
257 0.5053 1.91357
258 0.5140 1.88050
259 0.5237 1.83910
260 0.5392 1.76359
261 0.5448 1.73309
262 0.5648 1.61215
263 0.5789 1.51631
264 0.5984 1.37098
265 0.7727 0.12076
266 0.7837 0.07953
267 0.8645 -0.06572
268 0.9888 -0.03483
269 1.0833 -0.00798
270 1.1719 -0.00120
271 1.2837 -0.00006
272 1.2996 -0.00004
273 1.3536 -0.00001
274 1.3899 -0.00000
275 1.3914 -0.00000
276 1.4241 -0.00000
277 1.4836 -0.00000
278 1.4932 -0.00000
279 1.5058 -0.00000
280 1.5223 -0.00000
281 1.5424 -0.00000
282 1.5910 -0.00000
283 1.7025 -0.00000
284 1.8903 -0.00000
285 1.9480 -0.00000
286 1.9735 -0.00000
287 2.0751 -0.00000
288 2.0765 -0.00000
289 2.1149 -0.00000
290 2.1925 -0.00000
291 2.2150 -0.00000
292 2.2508 -0.00000
293 2.2781 -0.00000
294 2.3029 -0.00000
295 2.3615 -0.00000
296 2.3932 -0.00000
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298 2.4677 -0.00000
299 2.4989 -0.00000
300 2.5258 -0.00000
301 2.5819 -0.00000
302 2.6367 -0.00000
303 2.6786 -0.00000
304 2.7013 -0.00000
305 2.7388 -0.00000
306 2.7419 -0.00000
307 2.7952 -0.00000
308 2.8239 -0.00000
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310 2.8566 -0.00000
311 2.8735 -0.00000
312 2.8951 -0.00000
313 2.9496 -0.00000
314 2.9807 -0.00000
315 3.0117 -0.00000
316 3.0326 -0.00000
317 3.0524 -0.00000
318 3.0757 -0.00000
319 3.0906 -0.00000
320 3.1255 -0.00000
321 3.1281 -0.00000
322 3.1443 -0.00000
323 3.1586 -0.00000
324 3.1814 -0.00000
325 3.2011 -0.00000
326 3.2341 -0.00000
327 3.2825 -0.00000
328 3.2849 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.034 26.560 -0.002 0.001 0.001 -0.003 0.001 0.002
26.560 37.065 -0.002 0.001 0.002 -0.005 0.001 0.003
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0.001 0.001 -0.000 4.270 0.000 -0.001 7.962 0.001
0.001 0.002 -0.000 0.000 4.270 -0.000 0.001 7.962
-0.003 -0.005 7.960 -0.001 -0.000 14.852 -0.001 -0.001
0.001 0.001 -0.001 7.962 0.001 -0.001 14.855 0.001
0.002 0.003 -0.000 0.001 7.962 -0.001 0.001 14.855
total augmentation occupancy for first ion, spin component: 1
5.818 -2.233 0.037 0.006 0.078 -0.009 -0.009 -0.024
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0.037 0.001 3.279 -0.116 0.032 -0.788 0.035 -0.009
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1160: real time 0.1242
FORLOC: cpu time 0.2389: real time 0.2389
FORNL : cpu time 0.4165: real time 0.4190
STRESS: cpu time 1.2783: real time 1.2835
FORCOR: cpu time 0.4564: real time 0.4563
FORHAR: cpu time 0.2783: real time 0.2782
MIXING: cpu time 0.0093: real time 0.0095
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37012.60845 38360.72360-47500.74377 -1.06469 -90.43876 75.21089
Hartree 40639.12261 41270.25583-39415.79604 -0.66044 -52.81667 21.15625
E(xc) -1668.87931 -1670.40014 -1669.22980 0.00958 -0.01817 -0.39241
Local -84199.21243-86268.75486 80366.33747 2.21690 143.04500 -104.22056
n-local 5040.37041 5145.12430 5017.68703 -0.24709 -2.07679 13.19911
augment -575.53558 -593.57325 -578.03460 0.00007 0.69306 -1.27025
Kinetic 3597.19139 3674.34143 3642.14142 -0.05871 -1.84540 -3.53540
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -30.6826718 41.3686834 -13.9865152 0.1956089 -3.4577213 0.1476340
in kB -9.9863315 13.4643225 -4.5522104 0.0636651 -1.1253893 0.0480506
external PRESSURE = -0.3580731 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.115E+02 0.254E+01 -.713E+02 0.142E-13 -.746E-13 0.682E-12 -.115E+02 -.253E+01 0.717E+02 -.411E-02 -.123E-01 -.431E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.91451 2.01440 12.52686 0.024501 0.005253 -0.070662
2.88020 1.92013 8.39306 -0.106755 0.013987 0.054754
0.96007 1.92013 7.02047 -0.017631 -0.024505 -0.105825
2.89082 1.97009 13.84227 -0.008704 -0.059569 -0.018142
0.94867 0.01055 11.20265 0.021715 -0.005108 -0.045374
2.88020 0.00000 9.74976 -0.475224 -0.025892 0.090716
0.96007 0.00000 5.64686 0.041435 0.006379 0.106918
2.04055 0.04176 14.82181 -0.059915 -0.041167 -0.030205
0.94601 5.76282 12.58409 -0.086428 -0.002074 -0.015373
2.88020 5.76040 8.39306 -0.062942 -0.020375 0.066387
0.96007 5.76040 7.02047 -0.032475 -0.036927 0.029968
2.94017 5.77104 13.89271 -0.016707 -0.019773 -0.040697
0.96087 3.88881 11.12485 -0.019765 0.040085 -0.014390
2.88020 3.84027 9.74976 -0.022391 0.004235 -0.018042
0.96007 3.84027 5.64686 0.072673 0.024005 0.037661
3.99242 3.85507 14.64353 -0.017067 0.023745 0.037148
0.94372 9.61353 12.62526 -0.021685 -0.047083 -0.047682
2.88020 9.60067 8.39306 -0.028397 0.013180 0.086237
0.96007 9.60067 7.02047 -0.047216 0.077037 0.078440
2.97212 9.62148 13.87149 -0.021408 0.042669 -0.013576
0.95155 7.69131 11.20467 -0.010861 -0.018995 -0.019739
2.88020 7.68054 9.74976 -0.360529 0.062187 0.120472
0.96007 7.68054 5.64686 -0.024063 0.005894 -0.110113
4.03138 7.68656 14.59178 0.001263 0.012162 0.014710
0.91234 13.38458 12.55936 0.046661 -0.031304 -0.098223
2.88020 13.44094 8.39306 -0.146732 0.012102 0.066177
0.96007 13.44094 7.02047 -0.048878 0.045885 -0.100216
2.88701 13.44333 13.88473 0.005166 -0.011254 -0.020151
0.94461 11.49950 11.16092 -0.003148 -0.011383 -0.013215
2.88020 11.52081 9.74976 -0.161614 -0.017657 0.115744
0.96007 11.52081 5.64686 0.068928 0.001828 0.007736
3.98682 11.54479 14.67995 0.023871 0.022430 0.015297
4.81768 1.83439 12.46302 -0.007453 0.022273 -0.043342
6.72047 1.92013 8.39306 0.117904 0.021577 0.025036
4.80034 1.92013 7.02047 0.001438 -0.024485 -0.019664
6.69246 2.03359 13.87062 -0.015821 -0.015845 0.005528
4.79815 -0.00625 11.05625 0.001096 0.007409 -0.057224
6.72047 0.00000 9.74976 0.374353 -0.063988 0.073906
4.80034 0.00000 5.64686 0.022883 0.005949 0.010386
7.61239 0.02812 14.65932 0.071549 -0.063766 -0.042145
4.85888 5.75020 12.40063 -0.043654 -0.025989 -0.030773
6.72047 5.76040 8.39306 0.061051 -0.002255 0.033252
4.80034 5.76040 7.02047 0.003159 -0.007626 -0.053243
6.61995 5.75642 13.96485 0.016267 0.000722 -0.042954
4.79958 3.78930 11.11146 0.000744 -0.031220 -0.001250
6.72047 3.84027 9.74976 0.005878 -0.000835 0.007823
4.80034 3.84027 5.64686 0.011094 0.014955 0.001762
6.20732 3.84316 15.34589 0.055417 0.002639 0.012535
4.86129 9.62341 12.37081 0.010854 0.036162 0.013661
6.72047 9.60067 8.39306 0.009927 -0.016827 0.053412
4.80034 9.60067 7.02047 0.005003 0.007018 -0.031087
6.60072 9.62710 13.96644 -0.016364 0.009987 -0.011769
4.80381 7.68256 11.07206 0.011411 -0.017662 -0.026801
6.72047 7.68054 9.74976 0.397950 0.094628 0.093600
4.80034 7.68054 5.64686 0.016964 0.003435 0.096369
6.22014 7.68554 15.30953 0.063271 0.031652 -0.014609
4.82548 13.53088 12.49116 -0.010094 -0.019098 -0.040560
6.72047 13.44094 8.39306 0.151406 0.016296 0.028027
4.80034 13.44094 7.02047 0.015328 -0.001562 -0.022634
6.70372 13.35465 13.91229 -0.001031 -0.016112 0.012848
4.79987 11.59112 11.11010 0.015881 0.021541 0.020183
6.72047 11.52081 9.74976 0.179028 -0.009126 0.177602
4.80034 11.52081 5.64686 -0.005961 0.000298 0.008416
6.21039 11.53152 15.38631 0.012808 0.005384 -0.069951
8.64472 2.01856 12.49605 -0.054652 -0.000285 -0.048708
10.56074 1.92013 8.39306 -0.132897 -0.010589 -0.031718
8.64061 1.92013 7.02047 -0.016889 -0.020593 -0.094293
10.44385 1.76145 13.98896 -0.002062 0.002424 0.048786
8.64615 0.00663 11.19316 -0.049985 -0.019959 -0.008888
10.56074 0.00000 9.74976 -0.290863 0.074613 0.248704
8.64061 0.00000 5.64686 -0.007081 0.001247 0.063544
9.79920 0.04238 15.49682 0.013199 -0.027079 -0.034369
8.58475 5.77145 12.58944 0.017286 0.013101 -0.012905
10.56074 5.76040 8.39306 0.050565 -0.036286 0.046146
8.64061 5.76040 7.02047 0.038988 -0.005161 0.033325
10.66135 5.71091 13.72580 0.013271 -0.001281 -0.014226
8.64371 3.90649 11.12161 -0.004251 0.028350 -0.021434
10.56074 3.84027 9.74976 -0.101060 -0.095058 -0.001184
8.64061 3.84027 5.64686 -0.042690 -0.007797 0.029185
11.56521 3.71293 14.54012 -0.079779 0.061019 0.116474
8.61161 9.61894 12.65923 -0.077456 -0.060317 -0.081544
10.56074 9.60067 8.39306 0.208302 -0.084390 0.077759
8.64061 9.60067 7.02047 0.006414 0.070932 0.072294
10.47229 9.62260 14.22576 -0.008132 -0.022660 0.008348
8.64067 7.70807 11.21593 -0.008826 -0.052174 -0.030992
10.56074 7.68054 9.74976 -0.623453 0.138963 0.214959
8.64061 7.68054 5.64686 0.016213 -0.007164 -0.096250
11.27269 7.57529 15.10888 0.073591 -0.074095 -0.048436
8.68047 13.38316 12.55232 -0.085213 -0.001492 -0.027823
10.56074 13.44094 8.39306 -0.151572 -0.067473 -0.096628
8.64061 13.44094 7.02047 -0.030285 0.104986 -0.108463
10.48035 13.60193 14.09980 0.217416 -0.004066 -0.269361
8.66244 11.49208 11.16866 -0.029887 -0.026728 -0.037280
10.56074 11.52081 9.74976 -0.151948 0.320339 0.226769
8.64061 11.52081 5.64686 -0.008588 -0.003500 0.041776
11.19352 11.63664 15.36605 0.100233 -0.064069 -0.001971
12.45597 1.88088 12.65612 0.041525 0.034983 0.007555
14.40101 1.92013 8.39306 0.117248 0.019450 -0.057893
12.48088 1.92013 7.02047 0.024964 -0.018172 0.072820
14.42036 1.91102 14.00475 0.065647 0.028217 0.064204
12.47168 0.16504 11.08878 0.012325 -0.020403 -0.361984
14.40101 0.00000 9.74976 0.211537 0.117229 0.361842
12.48088 0.00000 5.64686 0.002902 0.013239 -0.062355
15.15719 0.07322 15.33109 -0.054604 -0.006515 -0.089696
12.49614 5.61032 12.25420 0.073960 -0.015292 0.121831
14.40101 5.76040 8.39306 -0.059167 -0.010972 0.027440
12.48088 5.76040 7.02047 -0.009740 0.021399 -0.001768
14.26514 5.60642 13.82158 -0.018606 0.036244 -0.008901
12.47988 3.65563 11.08730 0.005178 0.105566 0.066140
14.40101 3.84027 9.74976 0.099374 -0.152226 0.026711
12.48088 3.84027 5.64686 -0.024596 0.039356 -0.052024
13.77635 3.80279 15.30176 0.065845 0.021210 0.004157
12.48410 8.45084 13.14650 -0.016290 -0.140813 -0.048901
14.40101 9.60067 8.39306 -0.172687 -0.085103 0.048650
12.48088 9.60067 7.02047 -0.022676 0.020300 -0.001183
14.47820 9.64571 14.26154 -0.020238 -0.100775 -0.134407
12.48559 7.53448 11.02348 -0.001435 0.045334 -0.084536
14.40101 7.68054 9.74976 0.591217 0.168127 0.147073
12.48088 7.68054 5.64686 0.063880 -0.012538 0.039731
13.68283 7.57275 15.05392 0.089160 -0.041424 0.032709
12.48029 13.96779 12.77509 0.019808 -0.044269 -0.123751
14.40101 13.44094 8.39306 0.147640 -0.015378 -0.137043
12.48088 13.44094 7.02047 0.017910 -0.003782 0.117781
14.46211 13.54437 14.09900 -0.179595 0.052269 -0.287122
12.48913 12.32421 10.89266 -0.055044 -0.199925 -0.161844
14.40101 11.52081 9.74976 0.216379 0.261602 0.233346
12.48088 11.52081 5.64686 0.000810 -0.034099 -0.088863
13.74320 11.63070 15.41251 -0.212727 -0.040058 -0.098617
12.44967 11.08578 13.06155 0.144217 -0.192070 -0.045774
-----------------------------------------------------------------------------------
total drift: 0.019396 -0.002454 0.003201
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.4743270745 eV
energy without entropy= -640.4864628977 energy(sigma->0) = -640.47837235
d Force = 0.7436014E-01[ 0.583E-01, 0.904E-01] d Energy = 0.7454382E-01-0.184E-03
d Force =-0.8209890E+02[-0.821E+02,-0.821E+02] d Ewald =-0.8209927E+02 0.363E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2482: real time 0.2481
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.074544 1 .order -0.074360 -0.090407 -0.058314
(g-gl).g = 0.717E-01 g.g = 0.833E-01 gl.gl = 0.101E+00
g(Force) = 0.833E-01 g(Stress)= 0.000E+00 ortho = 0.374E-02
gamma = 0.71131
trial = 1.05127
opt step = 2.80130 (harmonic = 2.96145) maximal distance =0.08406778
next E = -640.523712 (d E = -0.12393)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1950: real time 0.1950
FEWALD: cpu time 0.0137: real time 0.0137
ORTHCH: cpu time 0.4509: real time 0.4569
LOOP+: cpu time 27.2076: real time 27.3958
----------------------------------------- Iteration 34( 1) ---------------------------------------
POTLOK: cpu time 0.2159: real time 0.2159
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.2987: real time 2.3120
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1177: real time 0.1239
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.6688: real time 2.6883
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1060560E-01 (-0.1881810E+01)
number of electron 526.0000010 magnetization
augmentation part -22.6774669 magnetization
free energy = -0.640463721226E+03 energy without entropy= -0.640479199718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
POTLOK: cpu time 0.2162: real time 0.2162
SETDIJ: cpu time 0.0287: real time 0.0286
EDDAV: cpu time 2.6713: real time 2.6843
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1239
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0404: real time 3.0608
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.6424913E-01 (-0.6858807E-01)
number of electron 526.0000010 magnetization
augmentation part -22.6621345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8749
0.8749
free energy = -0.640527970352E+03 energy without entropy= -0.640540745003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
POTLOK: cpu time 0.2146: real time 0.2145
SETDIJ: cpu time 0.0283: real time 0.0283
EDDAV: cpu time 2.7697: real time 2.7827
DOS: cpu time 0.0005: real time 0.0006
CHARGE: cpu time 0.1160: real time 0.1226
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.1368: real time 3.1564
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.9251296E-03 (-0.2008408E-02)
number of electron 526.0000010 magnetization
augmentation part -22.6623545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1408
1.1408 1.1408
free energy = -0.640527045222E+03 energy without entropy= -0.640541601132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
POTLOK: cpu time 0.2142: real time 0.2143
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.7629: real time 2.7760
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1235
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.1302: real time 3.1508
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.9307728E-03 (-0.1166686E-02)
number of electron 526.0000010 magnetization
augmentation part -22.6622088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
1.5421 1.2912 0.4299
free energy = -0.640527975995E+03 energy without entropy= -0.640540396076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
POTLOK: cpu time 0.2149: real time 0.2149
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7083: real time 2.7222
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1230
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.0764: real time 3.0972
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1060238E-02 (-0.1045026E-02)
number of electron 526.0000010 magnetization
augmentation part -22.6623363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1141
2.2832 1.0725 0.7962 0.3046
free energy = -0.640526915757E+03 energy without entropy= -0.640540211468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
POTLOK: cpu time 0.2154: real time 0.2153
SETDIJ: cpu time 0.0285: real time 0.0284
EDDAV: cpu time 2.6927: real time 2.7059
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1166: real time 0.1244
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0624: real time 3.0833
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.9980190E-04 (-0.2997200E-03)
number of electron 526.0000010 magnetization
augmentation part -22.6619689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0367
2.4305 0.9616 0.9616 0.5457 0.2843
free energy = -0.640526815955E+03 energy without entropy= -0.640541914403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
POTLOK: cpu time 0.2148: real time 0.2147
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.6202: real time 2.6346
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1159: real time 0.1232
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 2.9889: real time 3.0106
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.6398321E-04 (-0.6029901E-04)
number of electron 526.0000010 magnetization
augmentation part -22.6619950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0815
2.4942 1.1957 1.1957 0.9102 0.4028 0.2904
free energy = -0.640526751972E+03 energy without entropy= -0.640540689841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 8) ---------------------------------------
POTLOK: cpu time 0.2161: real time 0.2160
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.6933: real time 2.7064
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1163: real time 0.1236
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 3.0643: real time 3.0846
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5007882E-05 (-0.1691461E-04)
number of electron 526.0000010 magnetization
augmentation part -22.6619312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0744
2.5911 1.4416 1.4416 0.9090 0.2889 0.4242 0.4242
free energy = -0.640526756979E+03 energy without entropy= -0.640540478972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 9) ---------------------------------------
POTLOK: cpu time 0.2156: real time 0.2155
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.4592: real time 2.4730
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1232
MIXING: cpu time 0.0098: real time 0.0098
--------------------------------------------
LOOP: cpu time 2.8302: real time 2.8511
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4441339E-05 (-0.1187191E-04)
number of electron 526.0000010 magnetization
augmentation part -22.6618457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0610
2.7377 1.6491 1.4827 0.8592 0.6546 0.4723 0.2885 0.3435
free energy = -0.640526752538E+03 energy without entropy= -0.640540510381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 10) ---------------------------------------
POTLOK: cpu time 0.2155: real time 0.2154
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.9232: real time 1.9369
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.1680: real time 2.1817
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1162800E-05 (-0.5123918E-05)
number of electron 526.0000010 magnetization
augmentation part -22.6618457 magnetization
free energy = -0.640526753701E+03 energy without entropy= -0.640540703869E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5517 2 -88.2836 3 -87.9986 4 -88.6532 5 -88.5713
6 -88.2905 7 -88.3683 8 -88.9727 9 -88.7910 10 -88.2934
11 -87.9894 12 -88.7377 13 -88.3778 14 -88.2803 15 -88.3398
16 -89.1098 17 -89.0305 18 -88.3033 19 -88.0146 20 -88.7579
21 -88.6523 22 -88.3509 23 -88.2976 24 -89.1513 25 -88.6349
26 -88.2985 27 -88.0048 28 -88.7101 29 -88.5206 30 -88.3485
31 -88.3340 32 -89.1383 33 -88.4636 34 -88.2631 35 -88.0059
36 -88.5043 37 -88.1849 38 -88.2941 39 -88.3120 40 -88.9426
41 -88.5064 42 -88.2809 43 -88.0216 44 -88.5182 45 -88.3560
46 -88.2676 47 -88.3099 48 -88.2219 49 -88.4916 50 -88.2836
51 -88.0283 52 -88.5359 53 -88.2572 54 -88.3141 55 -88.4105
56 -88.1335 57 -88.5295 58 -88.2711 59 -88.0209 60 -88.5337
61 -88.3778 62 -88.3338 63 -88.3449 64 -88.2344 65 -88.5068
66 -88.2879 67 -87.9745 68 -88.6179 69 -88.5535 70 -88.3499
71 -88.3321 72 -88.2111 73 -88.6332 74 -88.3149 75 -87.9883
76 -88.6586 77 -88.3690 78 -88.3264 79 -88.3265 80 -88.8927
81 -88.8421 82 -88.3755 83 -88.0300 84 -89.4477 85 -88.5788
86 -88.4110 87 -88.3056 88 -89.0812 89 -88.5611 90 -88.3308
91 -87.9931 92 -88.7711 93 -88.4858 94 -88.4962 95 -88.3606
96 -88.9629 97 -88.6092 98 -88.2828 99 -88.0143 100 -88.5521
101 -88.3470 102 -88.3575 103 -88.3263 104 -88.3375 105 -88.2504
106 -88.3292 107 -88.0008 108 -88.6635 109 -88.3349 110 -88.3214
111 -88.3295 112 -88.1555 113 -89.2470 114 -88.3743 115 -88.0147
116 -89.4549 117 -88.4399 118 -88.4168 119 -88.3562 120 -88.9889
121 -88.7767 122 -88.3308 123 -88.0340 124 -88.7934 125 -88.9477
126 -88.5136 127 -88.3144 128 -88.9674 129-106.5726
E-fermi : 0.6452 XC(G=0): -5.7631 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0593 2.00000
2 -21.0349 2.00000
3 -21.0285 2.00000
4 -20.9852 2.00000
5 -20.9796 2.00000
6 -11.6769 2.00000
7 -11.0509 2.00000
8 -10.8103 2.00000
9 -10.7681 2.00000
10 -10.4819 2.00000
11 -10.4642 2.00000
12 -10.4077 2.00000
13 -10.3265 2.00000
14 -10.0249 2.00000
15 -10.0087 2.00000
16 -9.9794 2.00000
17 -9.9485 2.00000
18 -9.8642 2.00000
19 -9.7399 2.00000
20 -9.5715 2.00000
21 -9.5410 2.00000
22 -9.3932 2.00000
23 -9.3550 2.00000
24 -9.3191 2.00000
25 -9.2721 2.00000
26 -9.1929 2.00000
27 -9.1800 2.00000
28 -8.9959 2.00000
29 -8.9887 2.00000
30 -8.9705 2.00000
31 -8.9162 2.00000
32 -8.8853 2.00000
33 -8.8329 2.00000
34 -8.7913 2.00000
35 -8.7657 2.00000
36 -8.7059 2.00000
37 -8.6633 2.00000
38 -8.6120 2.00000
39 -8.5668 2.00000
40 -8.5206 2.00000
41 -8.4497 2.00000
42 -8.4363 2.00000
43 -8.4274 2.00000
44 -8.4081 2.00000
45 -8.3535 2.00000
46 -8.3322 2.00000
47 -8.2821 2.00000
48 -8.2222 2.00000
49 -8.2068 2.00000
50 -8.1953 2.00000
51 -8.1516 2.00000
52 -8.1228 2.00000
53 -7.9180 2.00000
54 -7.8738 2.00000
55 -7.8033 2.00000
56 -7.7974 2.00000
57 -7.7386 2.00000
58 -7.6981 2.00000
59 -7.5977 2.00000
60 -7.4730 2.00000
61 -7.3209 2.00000
62 -7.3030 2.00000
63 -7.2330 2.00000
64 -7.1970 2.00000
65 -7.1155 2.00000
66 -7.0584 2.00000
67 -7.0412 2.00000
68 -6.9458 2.00000
69 -6.8397 2.00000
70 -6.7869 2.00000
71 -6.6132 2.00000
72 -6.6011 2.00000
73 -6.5716 2.00000
74 -6.4717 2.00000
75 -6.3915 2.00000
76 -6.2752 2.00000
77 -6.2443 2.00000
78 -6.1904 2.00000
79 -6.1565 2.00000
80 -6.1436 2.00000
81 -6.1236 2.00000
82 -6.0208 2.00000
83 -5.9336 2.00000
84 -5.9016 2.00000
85 -5.8733 2.00000
86 -5.7806 2.00000
87 -5.7487 2.00000
88 -5.7184 2.00000
89 -5.7102 2.00000
90 -5.7025 2.00000
91 -5.6852 2.00000
92 -5.6436 2.00000
93 -5.5856 2.00000
94 -5.5490 2.00000
95 -5.5387 2.00000
96 -5.5181 2.00000
97 -5.5121 2.00000
98 -5.4549 2.00000
99 -5.3760 2.00000
100 -5.2937 2.00000
101 -5.2614 2.00000
102 -5.2521 2.00000
103 -5.2229 2.00000
104 -5.0841 2.00000
105 -4.9898 2.00000
106 -4.9129 2.00000
107 -4.7866 2.00000
108 -4.6217 2.00000
109 -4.5092 2.00000
110 -4.4943 2.00000
111 -4.4551 2.00000
112 -4.4009 2.00000
113 -4.3761 2.00000
114 -4.3425 2.00000
115 -4.2991 2.00000
116 -4.2468 2.00000
117 -4.2093 2.00000
118 -4.1957 2.00000
119 -4.0241 2.00000
120 -4.0037 2.00000
121 -3.9158 2.00000
122 -3.8327 2.00000
123 -3.8112 2.00000
124 -3.6703 2.00000
125 -3.5266 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.000 0.001 -0.003 0.001 0.003
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1164: real time 0.1237
FORLOC: cpu time 0.2395: real time 0.2394
FORNL : cpu time 0.4166: real time 0.4196
STRESS: cpu time 1.2803: real time 1.2855
FORCOR: cpu time 0.4577: real time 0.4576
FORHAR: cpu time 0.2784: real time 0.2783
MIXING: cpu time 0.0105: real time 0.0105
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37161.45621 38498.77414-47650.99949 -2.30663 -94.95676 74.93068
Hartree 40776.30012 41408.03777-39555.64975 -1.25730 -56.15346 20.44803
E(xc) -1669.36839 -1670.83353 -1669.64289 0.01408 -0.05476 -0.39084
Local -84486.01917-86546.11983 80655.79467 3.98099 150.67609 -103.09054
n-local 5043.15423 5146.04989 5017.86568 -0.35387 -1.75748 13.26111
augment -575.50569 -593.52610 -577.88213 0.00539 0.69573 -1.28658
Kinetic 3597.52444 3676.40832 3644.97566 0.03035 -1.47128 -3.56727
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -28.8064615 42.4424450 -11.8864658 0.1130091 -3.0219239 0.3045940
in kB -9.3756788 13.8138011 -3.8687044 0.0367812 -0.9835497 0.0991366
external PRESSURE = 0.1898060 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.119E+02 0.284E+01 -.729E+02 -.469E-12 0.217E-12 0.182E-11 -.119E+02 -.285E+01 0.730E+02 0.594E-03 0.607E-02 -.448E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92217 2.01389 12.51801 -0.014713 -0.022344 -0.064308
2.88020 1.92013 8.39306 -0.110542 0.014601 0.049269
0.96007 1.92013 7.02047 -0.018223 -0.023667 -0.110288
2.89061 1.96558 13.84055 0.057240 0.038173 -0.039233
0.95130 0.00612 11.19255 0.016715 0.012491 0.016386
2.88020 0.00000 9.74976 -0.454412 -0.025881 0.041086
0.96007 0.00000 5.64686 0.041525 0.006247 0.106710
2.02864 0.04190 14.79452 -0.074716 -0.105393 0.028020
0.94873 5.76406 12.58103 -0.059899 -0.008265 0.018825
2.88020 5.76040 8.39306 -0.060408 -0.021296 0.062092
0.96007 5.76040 7.02047 -0.030676 -0.038218 0.024860
2.94312 5.76990 13.88802 -0.017234 0.008287 -0.045080
0.96030 3.89226 11.12591 -0.006708 0.025902 -0.057756
2.88020 3.84027 9.74976 -0.040967 0.008063 -0.037042
0.96007 3.84027 5.64686 0.073662 0.025996 0.045864
3.97953 3.85461 14.65773 0.031792 -0.017700 0.001794
0.95232 9.61204 12.62112 -0.097724 -0.056347 -0.042359
2.88020 9.60067 8.39306 -0.029815 0.014039 0.081324
0.96007 9.60067 7.02047 -0.049012 0.073097 0.077696
2.96891 9.62410 13.87390 0.043509 0.049441 -0.034593
0.95426 7.68947 11.20640 -0.025725 0.005024 -0.067062
2.88020 7.68054 9.74976 -0.350654 0.057653 0.109493
0.96007 7.68054 5.64686 -0.025863 0.006505 -0.110475
4.02396 7.69047 14.59558 0.060272 -0.019881 0.010684
0.91847 13.37781 12.55040 0.018344 0.014561 -0.136596
2.88020 13.44094 8.39306 -0.144339 0.011219 0.059433
0.96007 13.44094 7.02047 -0.050211 0.049223 -0.099434
2.88312 13.43932 13.87876 0.043961 0.027564 -0.021020
0.94482 11.49704 11.15689 0.009533 -0.042392 -0.021355
2.88020 11.52081 9.74976 -0.163066 -0.022526 0.078852
0.96007 11.52081 5.64686 0.069872 0.001922 0.010552
3.97395 11.54910 14.68606 0.121136 -0.014424 0.021289
4.82127 1.83208 12.46373 -0.043239 0.052798 -0.074329
6.72047 1.92013 8.39306 0.120712 0.023043 0.018540
4.80034 1.92013 7.02047 0.002074 -0.019977 -0.017216
6.69451 2.02983 13.86814 0.000772 -0.023961 0.005972
4.79902 -0.00525 11.05135 -0.015587 -0.019259 0.013694
6.72047 0.00000 9.74976 0.363920 -0.060166 0.014730
4.80034 0.00000 5.64686 0.024124 0.004922 0.005558
7.61125 0.02475 14.65856 0.115165 -0.053809 -0.062878
4.85777 5.75422 12.39321 -0.024640 -0.106726 -0.000470
6.72047 5.76040 8.39306 0.060860 -0.002133 0.030397
4.80034 5.76040 7.02047 0.002764 -0.009320 -0.054964
6.62512 5.75905 13.95354 -0.056848 -0.038784 0.012750
4.80061 3.78717 11.10453 -0.012641 -0.016019 0.084452
6.72047 3.84027 9.74976 0.038036 0.000706 -0.015145
4.80034 3.84027 5.64686 0.012190 0.015948 0.001854
6.20489 3.83992 15.33525 0.051431 0.063949 0.005111
4.86356 9.62131 12.36566 -0.039103 0.070007 0.052692
6.72047 9.60067 8.39306 0.009848 -0.015111 0.047162
4.80034 9.60067 7.02047 0.005310 0.007912 -0.028562
6.60324 9.62695 13.95741 -0.036233 -0.014482 0.004997
4.80553 7.68305 11.07056 -0.017191 -0.008620 -0.056234
6.72047 7.68054 9.74976 0.411618 0.090330 0.069332
4.80034 7.68054 5.64686 0.018716 0.002525 0.096458
6.22335 7.68644 15.29934 0.027205 0.028528 -0.020181
4.82931 13.53118 12.49224 -0.055947 -0.045639 -0.109654
6.72047 13.44094 8.39306 0.150962 0.015348 0.020390
4.80034 13.44094 7.02047 0.015318 -0.003918 -0.018913
6.70979 13.35307 13.90334 -0.043752 -0.015261 0.051479
4.80159 11.58904 11.10317 -0.005604 0.059382 0.103597
6.72047 11.52081 9.74976 0.200365 -0.024068 0.130129
4.80034 11.52081 5.64686 -0.004928 -0.001284 0.004251
6.21237 11.52877 15.36824 -0.041399 0.026698 -0.029001
8.64299 2.01408 12.48179 -0.053383 -0.017416 0.037856
10.56074 1.92013 8.39306 -0.142888 -0.018127 -0.039690
8.64061 1.92013 7.02047 -0.018590 -0.016769 -0.094080
10.44622 1.76384 13.97159 -0.017144 0.017468 0.145673
8.64345 0.00346 11.18372 -0.033285 -0.025232 0.005609
10.56074 0.00000 9.74976 -0.262810 0.098594 0.218155
8.64061 0.00000 5.64686 -0.004554 0.002032 0.060915
9.80776 0.03286 15.47343 0.047728 -0.035547 -0.084651
8.58650 5.76738 12.58370 0.026658 0.054804 0.004618
10.56074 5.76040 8.39306 0.042277 -0.029783 0.035742
8.64061 5.76040 7.02047 0.035827 -0.007582 0.031251
10.66124 5.70117 13.71863 -0.000206 0.055277 0.019711
8.64394 3.90639 11.12480 -0.015758 0.018460 -0.124301
10.56074 3.84027 9.74976 -0.155563 -0.083653 -0.027157
8.64061 3.84027 5.64686 -0.044801 -0.005871 0.033091
11.55974 3.71735 14.55397 -0.154653 -0.032610 0.111223
8.61117 9.61893 12.65680 -0.036640 -0.094646 -0.098437
10.56074 9.60067 8.39306 0.204818 -0.080401 0.067330
8.64061 9.60067 7.02047 0.005902 0.066563 0.074714
10.47764 9.61066 14.21741 -0.013781 -0.013972 -0.004263
8.64125 7.70581 11.21345 -0.010163 -0.035589 -0.020596
10.56074 7.68054 9.74976 -0.688706 0.138098 0.149374
8.64061 7.68054 5.64686 0.020138 -0.008653 -0.099870
11.27420 7.56416 15.10219 0.074307 -0.073445 -0.040260
8.67098 13.37894 12.53752 -0.000929 0.036197 -0.006521
10.56074 13.44094 8.39306 -0.148462 -0.058058 -0.102872
8.64061 13.44094 7.02047 -0.030210 0.107692 -0.104617
10.49373 13.60334 14.05463 0.192885 -0.109104 -0.115450
8.66311 11.48895 11.16375 -0.051304 -0.050196 -0.047711
10.56074 11.52081 9.74976 -0.221314 0.270141 0.133257
8.64061 11.52081 5.64686 -0.011123 -0.003783 0.044458
11.21252 11.61867 15.34273 0.001920 0.092440 -0.110050
12.46745 1.93340 12.66556 -0.029966 -0.282044 -0.152390
14.40101 1.92013 8.39306 0.130567 0.013748 -0.066375
12.48088 1.92013 7.02047 0.026068 -0.019155 0.075753
14.42585 1.90725 13.99290 0.137877 0.084425 0.125824
12.47248 0.19758 11.08342 0.001297 0.063975 -0.259495
14.40101 0.00000 9.74976 0.187748 0.142905 0.320148
12.48088 0.00000 5.64686 0.000611 0.012563 -0.064286
15.14768 0.06348 15.30503 -0.071901 -0.018533 -0.055867
12.50135 5.58053 12.26275 0.112333 0.504512 0.100869
14.40101 5.76040 8.39306 -0.043612 -0.006509 0.015629
12.48088 5.76040 7.02047 -0.010190 0.021643 0.001507
14.27676 5.61613 13.82457 -0.064049 -0.050063 -0.049247
12.47968 3.67099 11.07876 0.038165 -0.127966 -0.085221
14.40101 3.84027 9.74976 0.133809 -0.135174 -0.009746
12.48088 3.84027 5.64686 -0.025905 0.039157 -0.054529
13.77659 3.80231 15.28884 0.115180 0.010397 0.013008
12.49686 8.42743 13.14291 -0.073341 -0.253167 -0.212809
14.40101 9.60067 8.39306 -0.165731 -0.081340 0.043903
12.48088 9.60067 7.02047 -0.022153 0.019961 0.000849
14.47268 9.63078 14.24420 0.062984 -0.038842 -0.122121
12.48419 7.51536 11.00330 0.032696 -0.090882 0.279771
14.40101 7.68054 9.74976 0.657122 0.162359 0.104383
12.48088 7.68054 5.64686 0.062904 -0.013610 0.037048
13.68834 7.56623 15.05820 0.068950 -0.019391 0.097043
12.48484 13.95612 12.72015 -0.036083 -0.056698 -0.098027
14.40101 13.44094 8.39306 0.145703 -0.010709 -0.141665
12.48088 13.44094 7.02047 0.018869 -0.006985 0.117543
14.44991 13.54823 14.05506 -0.175330 -0.076289 -0.137781
12.48466 12.30152 10.87711 -0.004845 -0.094794 -0.136898
14.40101 11.52081 9.74976 0.250439 0.224545 0.157726
12.48088 11.52081 5.64686 0.000350 -0.034335 -0.089020
13.72904 11.61623 15.38117 -0.111071 0.071267 -0.178329
12.45138 11.04745 13.02403 0.117379 -0.127529 0.126723
-----------------------------------------------------------------------------------
total drift: 0.027677 -0.004431 0.051869
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.5267537009 eV
energy without entropy= -640.5407038691 energy(sigma->0) = -640.53140376
d Force = 0.5216827E-01[ 0.726E-02, 0.971E-01] d Energy = 0.5242663E-01-0.258E-03
d Force =-0.1366408E+03[-0.137E+03,-0.137E+03] d Ewald =-0.1366424E+03 0.160E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2489: real time 0.2488
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1957: real time 0.1956
FEWALD: cpu time 0.0141: real time 0.0140
ORTHCH: cpu time 0.4483: real time 0.4540
LOOP+: cpu time 32.9167: real time 33.1362
----------------------------------------- Iteration 35( 1) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2166
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3274: real time 2.3415
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1168: real time 0.1236
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6976: real time 2.7184
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3034681E-01 (-0.9891751E+00)
number of electron 525.9999941 magnetization
augmentation part -22.6716139 magnetization
free energy = -0.640557099346E+03 energy without entropy= -0.640574274121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
POTLOK: cpu time 0.2157: real time 0.2156
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6853: real time 2.6996
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1236
MIXING: cpu time 0.0070: real time 0.0070
--------------------------------------------
LOOP: cpu time 3.0537: real time 3.0752
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.3585676E-01 (-0.3816074E-01)
number of electron 525.9999941 magnetization
augmentation part -22.6610844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8943
0.8943
free energy = -0.640592956109E+03 energy without entropy= -0.640608758275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
POTLOK: cpu time 0.2150: real time 0.2151
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.8566: real time 2.8701
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1159: real time 0.1235
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.2242: real time 3.2454
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.6830735E-03 (-0.1297814E-02)
number of electron 525.9999941 magnetization
augmentation part -22.6610309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1650
1.1650 1.1650
free energy = -0.640592273036E+03 energy without entropy= -0.640608798884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
POTLOK: cpu time 0.2153: real time 0.2152
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7155: real time 2.7291
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1157: real time 0.1228
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0835: real time 3.1042
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2448894E-03 (-0.4048388E-03)
number of electron 525.9999941 magnetization
augmentation part -22.6610549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
1.7706 1.2022 0.5366
free energy = -0.640592517925E+03 energy without entropy= -0.640607848573E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
POTLOK: cpu time 0.2153: real time 0.2153
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.6967: real time 2.7104
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1237
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.0657: real time 3.0867
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.3380867E-03 (-0.4452847E-03)
number of electron 525.9999941 magnetization
augmentation part -22.6611587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
2.3255 0.9431 0.9431 0.3390
free energy = -0.640592179838E+03 energy without entropy= -0.640608827517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
POTLOK: cpu time 0.2160: real time 0.2159
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6613: real time 2.6756
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1231
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0315: real time 3.0526
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.4246050E-04 (-0.2094511E-03)
number of electron 525.9999941 magnetization
augmentation part -22.6609636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0354
2.4462 0.9750 0.9750 0.4886 0.2922
free energy = -0.640592137378E+03 energy without entropy= -0.640608621651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 7) ---------------------------------------
POTLOK: cpu time 0.2158: real time 0.2158
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6215: real time 2.6355
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1165: real time 0.1233
MIXING: cpu time 0.0089: real time 0.0089
--------------------------------------------
LOOP: cpu time 2.9921: real time 3.0129
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.9310267E-04 (-0.5518265E-04)
number of electron 525.9999941 magnetization
augmentation part -22.6609006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0680
2.5186 1.1779 1.1779 0.8596 0.3844 0.2892
free energy = -0.640592044275E+03 energy without entropy= -0.640608456762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 8) ---------------------------------------
POTLOK: cpu time 0.2161: real time 0.2160
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3322: real time 2.3465
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.5776: real time 2.5921
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1613669E-05 (-0.8352554E-05)
number of electron 525.9999941 magnetization
augmentation part -22.6609006 magnetization
free energy = -0.640592042661E+03 energy without entropy= -0.640608226513E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5515 2 -88.2833 3 -87.9970 4 -88.6538 5 -88.5741
6 -88.2884 7 -88.3669 8 -88.9760 9 -88.7935 10 -88.2919
11 -87.9880 12 -88.7408 13 -88.3786 14 -88.2812 15 -88.3420
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31 -88.3332 32 -89.1336 33 -88.4598 34 -88.2626 35 -88.0044
36 -88.5048 37 -88.1837 38 -88.2924 39 -88.3075 40 -88.9406
41 -88.5027 42 -88.2796 43 -88.0202 44 -88.5209 45 -88.3541
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51 -88.0269 52 -88.5355 53 -88.2571 54 -88.3134 55 -88.4108
56 -88.1348 57 -88.5280 58 -88.2701 59 -88.0191 60 -88.5364
61 -88.3762 62 -88.3314 63 -88.3447 64 -88.2338 65 -88.5075
66 -88.2839 67 -87.9733 68 -88.6253 69 -88.5531 70 -88.3453
71 -88.3310 72 -88.2124 73 -88.6391 74 -88.3138 75 -87.9869
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86 -88.4209 87 -88.3018 88 -89.0796 89 -88.5585 90 -88.3307
91 -87.9925 92 -88.7627 93 -88.4819 94 -88.4837 95 -88.3609
96 -88.9583 97 -88.6125 98 -88.2785 99 -88.0124 100 -88.5476
101 -88.3325 102 -88.3537 103 -88.3226 104 -88.3371 105 -88.2493
106 -88.3282 107 -87.9992 108 -88.6584 109 -88.3319 110 -88.3163
111 -88.3262 112 -88.1689 113 -89.2561 114 -88.3740 115 -88.0126
116 -89.4583 117 -88.4330 118 -88.4237 119 -88.3525 120 -88.9908
121 -88.7484 122 -88.3305 123 -88.0321 124 -88.7892 125 -88.9287
126 -88.5038 127 -88.3136 128 -88.9610 129-106.5597
E-fermi : 0.6466 XC(G=0): -5.7602 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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236 -0.0834 2.00000
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238 0.0049 2.00006
239 0.0141 2.00007
240 0.0565 2.00025
241 0.0692 2.00035
242 0.0900 2.00060
243 0.1048 2.00087
244 0.1216 2.00130
245 0.1406 2.00202
246 0.1854 2.00527
247 0.2101 2.00849
248 0.2390 2.01412
249 0.3646 2.06280
250 0.3742 2.06613
251 0.3940 2.07049
252 0.4063 2.07074
253 0.4179 2.06863
254 0.4603 2.03286
255 0.4971 1.95058
256 0.5013 1.93750
257 0.5088 1.91194
258 0.5146 1.88989
259 0.5266 1.83966
260 0.5428 1.76056
261 0.5458 1.74443
262 0.5682 1.61010
263 0.5826 1.51180
264 0.6023 1.36421
265 0.7824 0.09515
266 0.7888 0.07257
267 0.8493 -0.05295
268 0.9993 -0.03173
269 1.0930 -0.00703
270 1.1622 -0.00162
271 1.2814 -0.00007
272 1.2862 -0.00006
273 1.3573 -0.00001
274 1.3901 -0.00000
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293 2.2863 -0.00000
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295 2.3599 -0.00000
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313 2.9469 -0.00000
314 2.9756 -0.00000
315 3.0158 -0.00000
316 3.0299 -0.00000
317 3.0562 -0.00000
318 3.0792 -0.00000
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320 3.1242 -0.00000
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324 3.1808 -0.00000
325 3.2069 -0.00000
326 3.2373 -0.00000
327 3.2788 -0.00000
328 3.3002 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.000 0.001 -0.004 0.000 0.003
26.561 37.067 -0.003 0.000 0.002 -0.005 0.001 0.004
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0.000 0.000 -0.000 4.270 0.000 -0.001 7.962 0.001
0.001 0.002 -0.000 0.000 4.270 -0.000 0.001 7.962
-0.004 -0.005 7.961 -0.001 -0.000 14.853 -0.001 -0.001
0.000 0.001 -0.001 7.962 0.001 -0.001 14.856 0.001
0.003 0.004 -0.000 0.001 7.962 -0.001 0.001 14.855
total augmentation occupancy for first ion, spin component: 1
5.824 -2.237 0.045 0.018 0.069 -0.012 -0.014 -0.021
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0.045 -0.003 3.293 -0.122 0.029 -0.793 0.036 -0.007
0.018 -0.022 -0.122 3.169 -0.051 0.037 -0.775 0.011
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1161: real time 0.1237
FORLOC: cpu time 0.2392: real time 0.2392
FORNL : cpu time 0.4171: real time 0.4194
STRESS: cpu time 1.2801: real time 1.2854
FORCOR: cpu time 0.4573: real time 0.4572
FORHAR: cpu time 0.2797: real time 0.2797
MIXING: cpu time 0.0095: real time 0.0095
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37268.30751 38601.89574-47759.09201 -2.79854 -94.42798 71.93022
Hartree 40875.61045 41510.64035-39656.80967 -2.11075 -55.79444 18.59680
E(xc) -1669.70987 -1671.13473 -1669.96179 0.00346 -0.04489 -0.37057
Local -84692.85768-86752.95198 80864.72345 5.26061 150.01598 -98.19902
n-local 5044.95545 5146.37103 5018.22100 -0.12015 -2.02584 12.97806
augment -575.52188 -593.44221 -577.76804 -0.00593 0.70091 -1.29581
Kinetic 3597.85145 3677.97487 3646.87275 -0.03520 -1.30820 -3.47682
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.7128001 43.0048303 -10.1625310 0.1934963 -2.8844640 0.1628616
in kB -9.0197233 13.9968414 -3.3076130 0.0629775 -0.9388105 0.0530068
external PRESSURE = 0.5565017 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.343E+00 0.284E+01 0.243E+03 0.287E+00 -.270E+01 -.244E+03 0.282E-01 -.105E+00 0.786E+00 0.636E-02 -.117E-01 -.248E-02
-.103E+03 0.338E+02 -.285E+03 0.103E+03 -.338E+02 0.285E+03 -.224E+00 0.533E-02 -.409E+00 0.721E-03 -.905E-03 -.710E-02
-.220E+00 0.388E+01 0.446E+00 0.427E+00 -.635E+01 -.420E+00 -.194E+00 0.255E+01 -.120E+00 0.349E-02 -.340E-02 0.305E-02
-.150E+02 0.287E+01 0.640E+02 0.144E+02 -.302E+01 -.648E+02 0.116E+01 0.299E+00 0.914E+00 0.796E-03 -.192E-02 -.552E-02
-.537E-01 0.139E+01 0.317E+03 0.226E+00 -.142E+01 -.319E+03 -.114E+00 0.227E-01 0.176E+01 0.502E-02 -.525E-02 -.607E-03
-.523E+02 0.322E+02 -.341E+03 0.531E+02 -.324E+02 0.341E+03 -.800E+00 0.302E+00 0.561E+00 0.214E-02 -.366E-02 -.195E-02
-.203E+01 -.680E+02 -.147E+03 0.196E+01 0.701E+02 0.147E+03 0.210E-01 -.202E+01 0.484E+00 0.180E-02 -.414E-02 -.401E-02
-.979E+01 -.532E+01 0.161E+03 0.100E+02 0.512E+01 -.161E+03 -.102E+00 0.182E+00 -.267E+00 0.533E-02 0.144E-02 -.244E-02
-.308E+00 -.253E+01 0.246E+03 0.317E+00 0.254E+01 -.247E+03 0.341E-02 -.114E-01 0.909E+00 0.775E-02 0.537E-02 -.194E-04
-.354E+02 -.291E+02 -.256E+03 0.361E+02 0.305E+02 0.256E+03 -.708E+00 -.145E+01 0.708E+00 -.175E-02 -.426E-03 -.103E-01
-.179E+01 -.392E+02 0.590E+02 0.171E+01 0.385E+02 -.595E+02 0.101E+00 0.610E+00 0.563E+00 0.282E-02 -.179E-02 -.329E-02
-.198E+02 0.966E+01 0.774E+02 0.205E+02 -.908E+01 -.785E+02 -.379E+00 -.405E+00 0.118E+01 0.103E-02 -.101E-02 -.233E-02
-.238E+00 0.504E+00 0.319E+03 0.244E+00 -.527E+00 -.321E+03 -.131E-01 -.856E-02 0.231E+01 0.807E-02 -.359E-02 0.123E-02
-.661E+02 -.227E+02 -.386E+03 0.673E+02 0.229E+02 0.388E+03 -.116E+01 -.531E-01 -.155E+01 -.498E-02 -.278E-02 -.720E-02
-.577E+01 0.799E+01 -.491E+03 0.565E+01 -.534E+01 0.484E+03 0.174E+00 -.269E+01 0.682E+01 0.102E-01 0.955E-03 0.351E-02
-----------------------------------------------------------------------------------------------
0.122E+02 0.293E+01 -.739E+02 -.121E-12 0.178E-13 0.114E-11 -.122E+02 -.293E+01 0.742E+02 0.769E-02 -.240E-02 -.294E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92598 2.01206 12.50813 0.008081 0.007862 -0.018710
2.88020 1.92013 8.39306 -0.111147 0.014267 0.045987
0.96007 1.92013 7.02047 -0.018194 -0.022064 -0.115143
2.89433 1.96533 13.83683 -0.007260 -0.011890 -0.020094
0.95407 0.00419 11.18733 -0.004906 0.023171 0.016743
2.88020 0.00000 9.74976 -0.441000 -0.025019 -0.001030
0.96007 0.00000 5.64686 0.045214 0.005609 0.108950
2.01614 0.03488 14.77931 -0.033613 -0.022883 0.016782
0.94639 5.76428 12.58038 -0.027057 0.005196 -0.000827
2.88020 5.76040 8.39306 -0.057859 -0.021252 0.057759
0.96007 5.76040 7.02047 -0.028450 -0.038950 0.025084
2.94381 5.76975 13.88205 0.003141 0.002157 -0.014059
0.95948 3.89617 11.12269 0.003324 -0.001708 -0.044103
2.88020 3.84027 9.74976 -0.033532 0.012711 -0.048050
0.96007 3.84027 5.64686 0.071468 0.025139 0.049768
3.97361 3.85313 14.66674 0.053125 0.006338 -0.017166
0.95112 9.60731 12.61566 -0.033286 -0.024274 -0.030479
2.88020 9.60067 8.39306 -0.027720 0.013886 0.077422
0.96007 9.60067 7.02047 -0.049481 0.067404 0.080248
2.96983 9.62907 13.87308 0.027773 0.000866 -0.029507
0.95421 7.68865 11.20296 -0.017115 -0.022159 -0.063922
2.88020 7.68054 9.74976 -0.355981 0.056953 0.082368
0.96007 7.68054 5.64686 -0.023287 0.006845 -0.111422
4.02337 7.69158 14.59868 0.047062 -0.007766 -0.012815
0.92355 13.37455 12.53557 -0.027737 0.016906 -0.046214
2.88020 13.44094 8.39306 -0.144552 0.012195 0.057522
0.96007 13.44094 7.02047 -0.051089 0.052098 -0.098029
2.88366 13.43867 13.87360 0.041235 -0.011599 -0.029303
0.94560 11.49263 11.15292 0.003854 -0.059455 -0.035408
2.88020 11.52081 9.74976 -0.138111 -0.029978 0.065642
0.96007 11.52081 5.64686 0.065747 0.002556 0.009989
3.97405 11.55083 14.69132 0.067936 -0.000636 -0.011557
4.82061 1.83419 12.45917 -0.004993 -0.003242 -0.024667
6.72047 1.92013 8.39306 0.120780 0.021863 0.014515
4.80034 1.92013 7.02047 0.002856 -0.016468 -0.015873
6.69584 2.02586 13.86699 -0.020230 -0.026449 0.005390
4.79852 -0.00592 11.04921 -0.009867 -0.007405 0.026965
6.72047 0.00000 9.74976 0.336665 -0.058658 -0.026649
4.80034 0.00000 5.64686 0.024049 0.003024 0.002122
7.61830 0.01901 14.65384 0.083074 -0.021054 -0.080313
4.85542 5.74954 12.38853 -0.010886 -0.046858 0.007229
6.72047 5.76040 8.39306 0.056191 -0.002537 0.025606
4.80034 5.76040 7.02047 0.002458 -0.007949 -0.056715
6.62453 5.75808 13.94732 -0.050665 -0.014435 0.010127
4.80041 3.78475 11.10588 -0.009201 -0.004404 0.028484
6.72047 3.84027 9.74976 0.009297 0.004845 -0.038224
4.80034 3.84027 5.64686 0.013053 0.015356 0.002204
6.20683 3.84221 15.32893 0.030211 0.036244 0.010284
4.86234 9.62471 12.36599 -0.052653 0.013479 0.016733
6.72047 9.60067 8.39306 0.006749 -0.014760 0.043704
4.80034 9.60067 7.02047 0.006168 0.007958 -0.027969
6.60238 9.62587 13.95210 -0.013604 -0.012635 -0.008064
4.80545 7.68277 11.06582 -0.020915 0.004523 0.015105
6.72047 7.68054 9.74976 0.416356 0.085160 0.042201
4.80034 7.68054 5.64686 0.018074 0.002057 0.100109
6.22719 7.68892 15.29160 0.007170 -0.012287 -0.006364
4.82794 13.52829 12.48553 -0.022376 0.012156 -0.039787
6.72047 13.44094 8.39306 0.150182 0.014914 0.015323
4.80034 13.44094 7.02047 0.015791 -0.004984 -0.015958
6.71065 13.35104 13.90121 -0.068391 0.014994 0.002540
4.80230 11.59173 11.10581 -0.015070 0.016620 0.040644
6.72047 11.52081 9.74976 0.170120 -0.030357 0.104400
4.80034 11.52081 5.64686 -0.003991 -0.002173 0.001095
6.21082 11.52884 15.35497 -0.005290 0.004582 0.033515
8.63830 2.01010 12.47542 -0.000656 0.022526 0.060570
10.56074 1.92013 8.39306 -0.155191 -0.021241 -0.052348
8.64061 1.92013 7.02047 -0.020243 -0.013794 -0.098289
10.44654 1.76651 13.97053 -0.040738 0.010789 0.065934
8.63952 -0.00024 11.17819 0.007514 0.005352 0.021561
10.56074 0.00000 9.74976 -0.315720 0.108012 0.150619
8.64061 0.00000 5.64686 -0.005524 0.001491 0.062691
9.81633 0.02450 15.45307 0.093845 -0.113193 -0.100319
8.58938 5.76852 12.58042 -0.008653 0.016406 -0.001108
10.56074 5.76040 8.39306 0.040464 -0.030284 0.029528
8.64061 5.76040 7.02047 0.033454 -0.008498 0.028763
10.66116 5.69881 13.71547 0.003082 0.019028 0.025382
8.64301 3.90758 11.11842 -0.004389 -0.008733 -0.054786
10.56074 3.84027 9.74976 -0.161272 -0.077075 -0.066334
8.64061 3.84027 5.64686 -0.043684 -0.005275 0.038439
11.54588 3.71792 14.57015 -0.012688 -0.020525 0.097001
8.60843 9.61254 12.64863 -0.007671 -0.057793 -0.045588
10.56074 9.60067 8.39306 0.208406 -0.073150 0.065907
8.64061 9.60067 7.02047 0.004718 0.062540 0.076971
10.48005 9.60224 14.21190 -0.015754 -0.047163 -0.030255
8.64093 7.70200 11.21050 -0.008864 -0.027336 -0.038773
10.56074 7.68054 9.74976 -0.652904 0.118684 0.165680
8.64061 7.68054 5.64686 0.019134 -0.009683 -0.099862
11.28015 7.55224 15.09528 0.065793 0.029512 -0.023984
8.66497 13.37874 12.52781 0.056955 -0.019041 0.021641
10.56074 13.44094 8.39306 -0.147895 -0.055063 -0.107484
8.64061 13.44094 7.02047 -0.030431 0.109507 -0.101674
10.51512 13.59687 14.01855 0.033236 -0.087874 -0.006661
8.66006 11.48360 11.15746 -0.031602 -0.020182 -0.010571
10.56074 11.52081 9.74976 -0.307619 0.213884 0.048900
8.64061 11.52081 5.64686 -0.008722 -0.003296 0.043978
11.22454 11.61366 15.32071 -0.097197 0.120323 -0.113515
12.47262 1.94728 12.66119 0.004108 -0.316398 -0.071869
14.40101 1.92013 8.39306 0.147768 0.012599 -0.080254
12.48088 1.92013 7.02047 0.025775 -0.018778 0.076567
14.43859 1.91058 13.99397 0.033069 0.089967 0.005140
12.47307 0.22228 11.06257 -0.005976 -0.050474 -0.042479
14.40101 0.00000 9.74976 0.235711 0.157033 0.246254
12.48088 0.00000 5.64686 -0.000370 0.009261 -0.062990
15.13688 0.05614 15.28494 -0.084512 -0.101860 -0.041188
12.51218 5.59590 12.27491 0.017397 -0.030564 -0.050893
14.40101 5.76040 8.39306 -0.038266 -0.006956 0.007404
12.48088 5.76040 7.02047 -0.011292 0.019493 -0.001010
14.27972 5.61884 13.82313 -0.003670 -0.067312 0.026931
12.48212 3.67199 11.06767 0.018741 0.114936 0.127609
14.40101 3.84027 9.74976 0.166167 -0.128968 -0.066692
12.48088 3.84027 5.64686 -0.025210 0.038965 -0.052569
13.78451 3.80270 15.28162 0.008449 0.030001 0.023660
12.49991 8.39570 13.12632 -0.052163 -0.115401 0.105955
14.40101 9.60067 8.39306 -0.167357 -0.074001 0.041830
12.48088 9.60067 7.02047 -0.021487 0.019900 -0.001662
14.47347 9.61882 14.22511 0.028491 -0.023498 -0.045004
12.48552 7.49726 11.00954 0.017330 0.068707 -0.091125
14.40101 7.68054 9.74976 0.632496 0.148961 0.108757
12.48088 7.68054 5.64686 0.063409 -0.010446 0.039617
13.69644 7.56084 15.06743 0.037719 0.023373 0.053838
12.48526 13.94499 12.67912 -0.051347 0.022663 -0.249656
14.40101 13.44094 8.39306 0.145478 -0.012399 -0.146115
12.48088 13.44094 7.02047 0.020197 -0.005496 0.115828
14.43044 13.54551 14.01824 -0.023477 -0.070707 -0.050613
12.48154 12.28091 10.85814 0.021360 -0.049826 0.061074
14.40101 11.52081 9.74976 0.300929 0.183085 0.081234
12.48088 11.52081 5.64686 0.000805 -0.034582 -0.087616
13.71267 11.61198 15.34951 0.044792 0.074691 -0.149081
12.46037 11.01484 13.00908 0.058058 -0.038470 -0.037040
-----------------------------------------------------------------------------------
total drift: 0.019396 -0.003290 0.044475
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.5920426614 eV
energy without entropy= -640.6082265129 energy(sigma->0) = -640.59743728
d Force = 0.6494441E-01[ 0.285E-01, 0.101E+00] d Energy = 0.6528896E-01-0.345E-03
d Force =-0.1018804E+03[-0.102E+03,-0.102E+03] d Ewald =-0.1018803E+03-0.459E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2487: real time 0.2487
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.065289 1 .order -0.064944 -0.101395 -0.028494
(g-gl).g = 0.653E-01 g.g = 0.693E-01 gl.gl = 0.833E-01
g(Force) = 0.693E-01 g(Stress)= 0.000E+00 ortho = 0.415E-02
gamma = 0.78416
trial = 1.39793
opt step = 1.92379 (harmonic = 1.94431) maximal distance =0.03398995
next E = -640.597420 (d E = -0.07067)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1952: real time 0.1952
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4439: real time 0.4497
LOOP+: cpu time 27.4713: real time 27.6536
----------------------------------------- Iteration 36( 1) ---------------------------------------
POTLOK: cpu time 0.2168: real time 0.2167
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.2938: real time 2.3072
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1158: real time 0.1228
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6632: real time 2.6835
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.8067665E-03 (-0.1396741E+00)
number of electron 525.9999920 magnetization
augmentation part -22.6641200 magnetization
free energy = -0.640592851042E+03 energy without entropy= -0.640610398215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
POTLOK: cpu time 0.2149: real time 0.2149
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.6545: real time 2.6684
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1234
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0221: real time 3.0429
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4908924E-02 (-0.5200395E-02)
number of electron 525.9999920 magnetization
augmentation part -22.6611204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9184
0.9184
free energy = -0.640597759966E+03 energy without entropy= -0.640614788220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
POTLOK: cpu time 0.2148: real time 0.2147
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.8034: real time 2.8185
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1234
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.1711: real time 3.1931
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.6819388E-04 (-0.2060883E-03)
number of electron 525.9999920 magnetization
augmentation part -22.6608439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0409
1.0409 1.0409
free energy = -0.640597691772E+03 energy without entropy= -0.640614954292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
POTLOK: cpu time 0.2163: real time 0.2162
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7631: real time 2.7766
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1236
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.1331: real time 3.1535
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.8243919E-04 (-0.1440940E-03)
number of electron 525.9999920 magnetization
augmentation part -22.6608543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0528
1.4878 1.3109 0.3597
free energy = -0.640597774211E+03 energy without entropy= -0.640614848402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2167
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6721: real time 2.6858
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1230
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.0423: real time 3.0629
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1256262E-03 (-0.9949149E-04)
number of electron 525.9999920 magnetization
augmentation part -22.6608172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1453
2.3686 0.9611 0.9611 0.2905
free energy = -0.640597648585E+03 energy without entropy= -0.640614732001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
POTLOK: cpu time 0.2161: real time 0.2161
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6205: real time 2.6344
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1164: real time 0.1239
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 2.9909: real time 3.0122
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1515733E-04 (-0.2182983E-04)
number of electron 525.9999920 magnetization
augmentation part -22.6607788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0367
2.4573 0.9851 0.9851 0.2852 0.4709
free energy = -0.640597663742E+03 energy without entropy= -0.640615029937E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
POTLOK: cpu time 0.2162: real time 0.2163
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.1018: real time 2.1160
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 2.3474: real time 2.3617
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.7903465E-05 (-0.5082852E-05)
number of electron 525.9999920 magnetization
augmentation part -22.6607788 magnetization
free energy = -0.640597655839E+03 energy without entropy= -0.640614902444E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5515 2 -88.2835 3 -87.9963 4 -88.6539 5 -88.5755
6 -88.2879 7 -88.3666 8 -88.9769 9 -88.7947 10 -88.2915
11 -87.9877 12 -88.7418 13 -88.3793 14 -88.2817 15 -88.3414
16 -89.1034 17 -89.0329 18 -88.3009 19 -88.0121 20 -88.7620
21 -88.6543 22 -88.3478 23 -88.2939 24 -89.1535 25 -88.6328
26 -88.2978 27 -88.0037 28 -88.7102 29 -88.5187 30 -88.3496
31 -88.3329 32 -89.1320 33 -88.4584 34 -88.2624 35 -88.0044
36 -88.5050 37 -88.1835 38 -88.2919 39 -88.3074 40 -88.9398
41 -88.5015 42 -88.2792 43 -88.0196 44 -88.5218 45 -88.3536
46 -88.2672 47 -88.3082 48 -88.2227 49 -88.4902 50 -88.2818
51 -88.0261 52 -88.5355 53 -88.2572 54 -88.3132 55 -88.4103
56 -88.1352 57 -88.5275 58 -88.2695 59 -88.0187 60 -88.5376
61 -88.3757 62 -88.3307 63 -88.3441 64 -88.2335 65 -88.5079
66 -88.2826 67 -87.9725 68 -88.6279 69 -88.5533 70 -88.3441
71 -88.3300 72 -88.2125 73 -88.6415 74 -88.3140 75 -87.9865
76 -88.6730 77 -88.3691 78 -88.3233 79 -88.3269 80 -88.9087
81 -88.8447 82 -88.3776 83 -88.0282 84 -89.4538 85 -88.5774
86 -88.4251 87 -88.3020 88 -89.0788 89 -88.5579 90 -88.3308
91 -87.9918 92 -88.7599 93 -88.4808 94 -88.4798 95 -88.3597
96 -88.9562 97 -88.6144 98 -88.2773 99 -88.0126 100 -88.5462
101 -88.3287 102 -88.3530 103 -88.3220 104 -88.3366 105 -88.2499
106 -88.3286 107 -87.9998 108 -88.6569 109 -88.3317 110 -88.3150
111 -88.3269 112 -88.1737 113 -89.2597 114 -88.3745 115 -88.0124
116 -89.4595 117 -88.4310 118 -88.4268 119 -88.3534 120 -88.9915
121 -88.7384 122 -88.3308 123 -88.0315 124 -88.7879 125 -88.9227
126 -88.5009 127 -88.3126 128 -88.9581 129-106.5562
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1161: real time 0.1234
FORLOC: cpu time 0.2393: real time 0.2393
FORNL : cpu time 0.4243: real time 0.4274
STRESS: cpu time 1.2794: real time 1.2847
FORCOR: cpu time 0.4583: real time 0.4582
FORHAR: cpu time 0.2791: real time 0.2790
MIXING: cpu time 0.0089: real time 0.0089
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37308.43353 38640.67957-47799.64636 -3.00289 -94.23377 70.79520
Hartree 40913.02803 41549.33695-39694.87151 -2.43493 -55.67830 17.88417
E(xc) -1669.83875 -1671.24729 -1670.08265 -0.00037 -0.04133 -0.36289
Local -84770.67870-86830.84167 80943.21389 5.76337 149.79656 -96.32643
n-local 5045.69332 5146.53587 5018.40824 -0.03196 -2.12503 12.87402
augment -575.53334 -593.41728 -577.72877 -0.01089 0.70543 -1.29981
Kinetic 3597.99649 3678.55026 3647.60747 -0.06172 -1.25069 -3.44466
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.2476323 43.2481886 -9.4479163 0.2205984 -2.8271418 0.1196041
in kB -8.8683245 14.0760476 -3.0750264 0.0717985 -0.9201537 0.0389277
external PRESSURE = 0.7108989 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.123E+02 0.294E+01 -.747E+02 -.234E-12 0.639E-13 0.136E-11 -.123E+02 -.294E+01 0.748E+02 0.963E-02 0.444E-03 -.183E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92741 2.01137 12.50442 0.015853 0.019358 -0.000498
2.88020 1.92013 8.39306 -0.110667 0.014503 0.044747
0.96007 1.92013 7.02047 -0.018158 -0.023334 -0.117344
2.89573 1.96523 13.83543 -0.031405 -0.029801 -0.013510
0.95512 0.00347 11.18537 -0.012763 0.026984 0.016631
2.88020 0.00000 9.74976 -0.435934 -0.024720 -0.016782
0.96007 0.00000 5.64686 0.046743 0.005109 0.110033
2.01144 0.03224 14.77359 -0.018530 0.006993 0.012866
0.94551 5.76436 12.58013 -0.014580 0.010250 -0.008583
2.88020 5.76040 8.39306 -0.057218 -0.021625 0.056264
0.96007 5.76040 7.02047 -0.027902 -0.036551 0.025266
2.94407 5.76970 13.87980 0.010617 -0.000692 -0.001972
0.95918 3.89764 11.12147 0.006453 -0.012138 -0.038942
2.88020 3.84027 9.74976 -0.030697 0.014250 -0.052057
0.96007 3.84027 5.64686 0.070358 0.024718 0.051901
3.97138 3.85258 14.67013 0.060892 0.016102 -0.025520
0.95066 9.60553 12.61361 -0.008757 -0.011881 -0.026503
2.88020 9.60067 8.39306 -0.027799 0.014188 0.076112
0.96007 9.60067 7.02047 -0.049788 0.064190 0.081493
2.97018 9.63094 13.87277 0.022050 -0.017432 -0.027907
0.95420 7.68834 11.20167 -0.014114 -0.032067 -0.062647
2.88020 7.68054 9.74976 -0.358037 0.056734 0.072531
0.96007 7.68054 5.64686 -0.022818 0.007136 -0.112515
4.02315 7.69199 14.59985 0.042402 -0.003177 -0.021838
0.92546 13.37332 12.52999 -0.046071 0.018758 -0.013052
2.88020 13.44094 8.39306 -0.144513 0.012266 0.056773
0.96007 13.44094 7.02047 -0.051416 0.053715 -0.097642
2.88386 13.43842 13.87166 0.040572 -0.026599 -0.032252
0.94589 11.49098 11.15143 0.002432 -0.065345 -0.039941
2.88020 11.52081 9.74976 -0.128770 -0.032595 0.060720
0.96007 11.52081 5.64686 0.064319 0.002757 0.010044
3.97409 11.55148 14.69330 0.048012 0.004327 -0.023511
4.82036 1.83499 12.45745 0.008897 -0.024744 -0.005512
6.72047 1.92013 8.39306 0.120001 0.021546 0.013038
4.80034 1.92013 7.02047 0.003115 -0.016765 -0.015014
6.69635 2.02436 13.86655 -0.027710 -0.027529 0.004875
4.79833 -0.00617 11.04841 -0.007888 -0.002510 0.031601
6.72047 0.00000 9.74976 0.326319 -0.057976 -0.042230
4.80034 0.00000 5.64686 0.023876 0.002430 0.000592
7.62095 0.01685 14.65206 0.070666 -0.009555 -0.086785
4.85453 5.74778 12.38677 -0.005619 -0.024158 0.010802
6.72047 5.76040 8.39306 0.055009 -0.003109 0.023988
4.80034 5.76040 7.02047 0.002424 -0.008738 -0.057287
6.62431 5.75772 13.94497 -0.048581 -0.004490 0.009469
4.80033 3.78385 11.10639 -0.007934 -0.000006 0.007504
6.72047 3.84027 9.74976 -0.001587 0.006332 -0.046893
4.80034 3.84027 5.64686 0.013380 0.014549 0.002056
6.20757 3.84307 15.32655 0.021479 0.025890 0.011865
4.86189 9.62599 12.36611 -0.057822 -0.007318 0.003655
6.72047 9.60067 8.39306 0.006298 -0.014010 0.042542
4.80034 9.60067 7.02047 0.006378 0.008554 -0.028095
6.60206 9.62547 13.95010 -0.004840 -0.012018 -0.013141
4.80543 7.68267 11.06404 -0.022148 0.008763 0.040649
6.72047 7.68054 9.74976 0.418149 0.083096 0.032300
4.80034 7.68054 5.64686 0.017878 0.001786 0.101780
6.22864 7.68985 15.28868 -0.000371 -0.027497 -0.000683
4.82742 13.52720 12.48300 -0.009982 0.033924 -0.013811
6.72047 13.44094 8.39306 0.149195 0.014390 0.013410
4.80034 13.44094 7.02047 0.015808 -0.003131 -0.014945
6.71097 13.35028 13.90041 -0.077493 0.026568 -0.015965
4.80256 11.59275 11.10680 -0.018465 0.000074 0.016679
6.72047 11.52081 9.74976 0.158624 -0.032611 0.094654
4.80034 11.52081 5.64686 -0.003759 -0.001959 0.000590
6.21024 11.52887 15.34997 0.007892 -0.003421 0.056275
8.63654 2.00860 12.47302 0.018640 0.036707 0.068931
10.56074 1.92013 8.39306 -0.158657 -0.022755 -0.056930
8.64061 1.92013 7.02047 -0.020970 -0.013423 -0.100429
10.44667 1.76752 13.97013 -0.049457 0.008522 0.036859
8.63804 -0.00162 11.17611 0.022700 0.016010 0.027119
10.56074 0.00000 9.74976 -0.336047 0.111557 0.125578
8.64061 0.00000 5.64686 -0.006134 0.001290 0.063786
9.81956 0.02136 15.44541 0.112083 -0.141880 -0.107024
8.59047 5.76896 12.57918 -0.022433 0.001782 -0.003132
10.56074 5.76040 8.39306 0.040863 -0.030979 0.027477
8.64061 5.76040 7.02047 0.032533 -0.006059 0.028178
10.66113 5.69792 13.71428 0.004857 0.004712 0.027155
8.64267 3.90802 11.11602 -0.000217 -0.018904 -0.029417
10.56074 3.84027 9.74976 -0.163864 -0.074405 -0.080976
8.64061 3.84027 5.64686 -0.042651 -0.005066 0.040874
11.54066 3.71814 14.57623 0.039032 -0.016029 0.092115
8.60740 9.61013 12.64556 0.002702 -0.044323 -0.025493
10.56074 9.60067 8.39306 0.210115 -0.069283 0.065480
8.64061 9.60067 7.02047 0.004199 0.058426 0.077986
10.48096 9.59907 14.20982 -0.016526 -0.058147 -0.039516
8.64081 7.70057 11.20939 -0.008301 -0.023560 -0.045452
10.56074 7.68054 9.74976 -0.640361 0.110773 0.172015
8.64061 7.68054 5.64686 0.019621 -0.010090 -0.100839
11.28239 7.54775 15.09268 0.063169 0.068606 -0.017913
8.66271 13.37867 12.52415 0.080182 -0.038359 0.032734
10.56074 13.44094 8.39306 -0.147168 -0.054275 -0.109328
8.64061 13.44094 7.02047 -0.030518 0.111000 -0.101198
10.52317 13.59443 14.00497 -0.028947 -0.080765 0.033510
8.65892 11.48159 11.15509 -0.023699 -0.009702 0.004049
10.56074 11.52081 9.74976 -0.342613 0.191910 0.016015
8.64061 11.52081 5.64686 -0.007741 -0.003277 0.044442
11.22907 11.61177 15.31243 -0.136870 0.129696 -0.116089
12.47457 1.95250 12.65955 0.016585 -0.329802 -0.040463
14.40101 1.92013 8.39306 0.153081 0.011984 -0.085264
12.48088 1.92013 7.02047 0.025831 -0.017105 0.077748
14.44338 1.91183 13.99437 -0.003378 0.091746 -0.039317
12.47329 0.23157 11.05473 -0.008523 -0.094074 0.036112
14.40101 0.00000 9.74976 0.254316 0.162185 0.218711
12.48088 0.00000 5.64686 -0.000677 0.008475 -0.062992
15.13281 0.05337 15.27738 -0.088760 -0.132246 -0.035707
12.51626 5.60168 12.27949 -0.018954 -0.229262 -0.100579
14.40101 5.76040 8.39306 -0.037643 -0.007669 0.004634
12.48088 5.76040 7.02047 -0.011637 0.018972 -0.000517
14.28083 5.61986 13.82259 0.020099 -0.073945 0.056932
12.48304 3.67237 11.06349 0.011939 0.198822 0.203657
14.40101 3.84027 9.74976 0.179038 -0.126511 -0.088265
12.48088 3.84027 5.64686 -0.025136 0.038721 -0.053331
13.78748 3.80285 15.27890 -0.030302 0.038146 0.028019
12.50106 8.38376 13.12007 -0.044409 -0.061554 0.230686
14.40101 9.60067 8.39306 -0.168167 -0.070307 0.041184
12.48088 9.60067 7.02047 -0.021218 0.017222 -0.002099
14.47376 9.61431 14.21792 0.015096 -0.018491 -0.015889
12.48602 7.49045 11.01188 0.010050 0.130871 -0.238225
14.40101 7.68054 9.74976 0.623749 0.143419 0.110920
12.48088 7.68054 5.64686 0.063444 -0.009696 0.039397
13.69949 7.55881 15.07090 0.026381 0.038255 0.038542
12.48541 13.94081 12.66368 -0.057252 0.055463 -0.306509
14.40101 13.44094 8.39306 0.145456 -0.013364 -0.147809
12.48088 13.44094 7.02047 0.020792 -0.003792 0.114949
14.42312 13.54449 14.00439 0.034048 -0.069493 -0.016781
12.48037 12.27315 10.85101 0.032637 -0.031420 0.135853
14.40101 11.52081 9.74976 0.321141 0.167230 0.051863
12.48088 11.52081 5.64686 0.001218 -0.034692 -0.086918
13.70652 11.61038 15.33760 0.106827 0.076040 -0.138377
12.46375 11.00258 13.00345 0.034853 -0.004577 -0.101057
-----------------------------------------------------------------------------------
total drift: 0.017047 -0.002306 0.037395
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.5976558386 eV
energy without entropy= -640.6149024438 energy(sigma->0) = -640.60340471
d Force = 0.5541517E-02[ 0.364E-03, 0.107E-01] d Energy = 0.5613177E-02-0.717E-04
d Force =-0.3835545E+02[-0.384E+02,-0.383E+02] d Ewald =-0.3835545E+02-0.271E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2493: real time 0.2492
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1949: real time 0.1948
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4444: real time 0.4505
LOOP+: cpu time 24.1223: real time 24.2835
----------------------------------------- Iteration 37( 1) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2167
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3431: real time 2.3559
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1161: real time 0.1236
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7126: real time 2.7329
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2134621E-01 (-0.6339038E+00)
number of electron 525.9999883 magnetization
augmentation part -22.6671422 magnetization
free energy = -0.640619009949E+03 energy without entropy= -0.640638758078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
POTLOK: cpu time 0.2160: real time 0.2159
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6654: real time 2.6793
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1239
MIXING: cpu time 0.0068: real time 0.0068
--------------------------------------------
LOOP: cpu time 3.0340: real time 3.0554
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2071363E-01 (-0.2324710E-01)
number of electron 525.9999883 magnetization
augmentation part -22.6589307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9041
0.9041
free energy = -0.640639723580E+03 energy without entropy= -0.640660384980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
POTLOK: cpu time 0.2149: real time 0.2150
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5872: real time 2.6008
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1234
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 2.9553: real time 2.9760
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.3101863E-03 (-0.1015129E-02)
number of electron 525.9999883 magnetization
augmentation part -22.6598213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9567
0.9567 0.9567
free energy = -0.640639413394E+03 energy without entropy= -0.640657589439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
POTLOK: cpu time 0.2151: real time 0.2150
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6907: real time 2.7039
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1165: real time 0.1238
MIXING: cpu time 0.0081: real time 0.0081
--------------------------------------------
LOOP: cpu time 3.0599: real time 3.0804
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1173078E-03 (-0.5174717E-03)
number of electron 525.9999883 magnetization
augmentation part -22.6596730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0307
1.4547 1.2147 0.4227
free energy = -0.640639530702E+03 energy without entropy= -0.640659626043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
POTLOK: cpu time 0.2154: real time 0.2155
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6444: real time 2.6589
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1241
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.0133: real time 3.0357
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.1305301E-03 (-0.4506208E-03)
number of electron 525.9999883 magnetization
augmentation part -22.6596221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0495
2.1056 1.0466 0.7418 0.3041
free energy = -0.640639400172E+03 energy without entropy= -0.640660121007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
POTLOK: cpu time 0.2155: real time 0.2154
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.7113: real time 2.7253
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1236
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0807: real time 3.1021
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1845336E-03 (-0.1734841E-03)
number of electron 525.9999883 magnetization
augmentation part -22.6597258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0539
2.4307 1.0342 1.0342 0.4842 0.2864
free energy = -0.640639215638E+03 energy without entropy= -0.640658209021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 7) ---------------------------------------
POTLOK: cpu time 0.2159: real time 0.2160
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5683: real time 2.5821
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1236
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 2.9388: real time 2.9601
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8076211E-05 (-0.3433072E-04)
number of electron 525.9999883 magnetization
augmentation part -22.6596284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0216
2.4884 1.1037 1.1037 0.7466 0.3969 0.2903
free energy = -0.640639207562E+03 energy without entropy= -0.640658641989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 8) ---------------------------------------
POTLOK: cpu time 0.2160: real time 0.2159
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.3160: real time 2.3308
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.5613: real time 2.5760
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.9334777E-05 (-0.9354057E-05)
number of electron 525.9999883 magnetization
augmentation part -22.6596284 magnetization
free energy = -0.640639198227E+03 energy without entropy= -0.640658871691E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5495 2 -88.2840 3 -87.9965 4 -88.6541 5 -88.5758
6 -88.2882 7 -88.3656 8 -88.9779 9 -88.7988 10 -88.2921
11 -87.9878 12 -88.7406 13 -88.3768 14 -88.2818 15 -88.3440
16 -89.1049 17 -89.0350 18 -88.3007 19 -88.0124 20 -88.7615
21 -88.6588 22 -88.3491 23 -88.2939 24 -89.1529 25 -88.6280
26 -88.2986 27 -88.0039 28 -88.7032 29 -88.5142 30 -88.3491
31 -88.3350 32 -89.1279 33 -88.4588 34 -88.2628 35 -88.0042
36 -88.5058 37 -88.1827 38 -88.2932 39 -88.3076 40 -88.9400
41 -88.4985 42 -88.2805 43 -88.0206 44 -88.5226 45 -88.3549
46 -88.2676 47 -88.3096 48 -88.2240 49 -88.4875 50 -88.2825
51 -88.0265 52 -88.5398 53 -88.2626 54 -88.3165 55 -88.4126
56 -88.1339 57 -88.5204 58 -88.2703 59 -88.0186 60 -88.5347
61 -88.3765 62 -88.3303 63 -88.3441 64 -88.2340 65 -88.5076
66 -88.2793 67 -87.9729 68 -88.6324 69 -88.5546 70 -88.3390
71 -88.3305 72 -88.2097 73 -88.6472 74 -88.3115 75 -87.9865
76 -88.6893 77 -88.3668 78 -88.3191 79 -88.3283 80 -88.9265
81 -88.8459 82 -88.3750 83 -88.0281 84 -89.4591 85 -88.5780
86 -88.4272 87 -88.3014 88 -89.0768 89 -88.5526 90 -88.3284
91 -87.9923 92 -88.7437 93 -88.4754 94 -88.4713 95 -88.3611
96 -88.9552 97 -88.5949 98 -88.2751 99 -88.0109 100 -88.5431
101 -88.2889 102 -88.3495 103 -88.3222 104 -88.3357 105 -88.2512
106 -88.3271 107 -87.9996 108 -88.6621 109 -88.3109 110 -88.3091
111 -88.3262 112 -88.1673 113 -89.2669 114 -88.3721 115 -88.0113
116 -89.4628 117 -88.4437 118 -88.4261 119 -88.3522 120 -88.9957
121 -88.7007 122 -88.3288 123 -88.0304 124 -88.7754 125 -88.8989
126 -88.4935 127 -88.3135 128 -88.9516 129-106.5532
E-fermi : 0.6461 XC(G=0): -5.7575 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0380 2.00000
2 -21.0156 2.00000
3 -21.0093 2.00000
4 -20.9717 2.00000
5 -20.9666 2.00000
6 -11.7240 2.00000
7 -11.0566 2.00000
8 -10.8459 2.00000
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10 -10.4890 2.00000
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12 -10.4201 2.00000
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22 -9.3986 2.00000
23 -9.3668 2.00000
24 -9.3317 2.00000
25 -9.2802 2.00000
26 -9.2113 2.00000
27 -9.1774 2.00000
28 -9.0055 2.00000
29 -9.0003 2.00000
30 -8.9863 2.00000
31 -8.9173 2.00000
32 -8.8876 2.00000
33 -8.8462 2.00000
34 -8.8083 2.00000
35 -8.7662 2.00000
36 -8.7097 2.00000
37 -8.6658 2.00000
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40 -8.5368 2.00000
41 -8.4657 2.00000
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44 -8.4267 2.00000
45 -8.3543 2.00000
46 -8.3410 2.00000
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48 -8.2217 2.00000
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50 -8.2034 2.00000
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79 -6.1559 2.00000
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89 -5.7126 2.00000
90 -5.7022 2.00000
91 -5.6880 2.00000
92 -5.6443 2.00000
93 -5.6016 2.00000
94 -5.5576 2.00000
95 -5.5491 2.00000
96 -5.5245 2.00000
97 -5.5150 2.00000
98 -5.4492 2.00000
99 -5.3815 2.00000
100 -5.2960 2.00000
101 -5.2586 2.00000
102 -5.2524 2.00000
103 -5.2258 2.00000
104 -5.0902 2.00000
105 -4.9902 2.00000
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107 -4.7869 2.00000
108 -4.6286 2.00000
109 -4.5136 2.00000
110 -4.5005 2.00000
111 -4.4680 2.00000
112 -4.4010 2.00000
113 -4.3756 2.00000
114 -4.3408 2.00000
115 -4.3108 2.00000
116 -4.2539 2.00000
117 -4.2062 2.00000
118 -4.1926 2.00000
119 -4.0268 2.00000
120 -4.0121 2.00000
121 -3.9244 2.00000
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125 -3.5341 2.00000
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130 -3.2636 2.00000
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136 -3.0836 2.00000
137 -3.0497 2.00000
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143 -2.9421 2.00000
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148 -2.7504 2.00000
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168 -2.2219 2.00000
169 -2.1983 2.00000
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171 -2.1536 2.00000
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176 -2.0438 2.00000
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194 -1.5096 2.00000
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196 -1.4245 2.00000
197 -1.4029 2.00000
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200 -1.3513 2.00000
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202 -1.3010 2.00000
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206 -1.2015 2.00000
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211 -1.0246 2.00000
212 -0.9817 2.00000
213 -0.9494 2.00000
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216 -0.8393 2.00000
217 -0.8263 2.00000
218 -0.8062 2.00000
219 -0.7621 2.00000
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222 -0.6955 2.00000
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230 -0.3035 2.00000
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232 -0.2273 2.00000
233 -0.2028 2.00000
234 -0.1431 2.00000
235 -0.1338 2.00000
236 -0.0828 2.00000
237 -0.0169 2.00003
238 0.0065 2.00006
239 0.0121 2.00007
240 0.0566 2.00025
241 0.0692 2.00035
242 0.0887 2.00058
243 0.1058 2.00090
244 0.1233 2.00137
245 0.1403 2.00204
246 0.1898 2.00581
247 0.2117 2.00883
248 0.2424 2.01506
249 0.3656 2.06337
250 0.3733 2.06601
251 0.3934 2.07048
252 0.4052 2.07078
253 0.4155 2.06914
254 0.4559 2.03843
255 0.4973 1.94851
256 0.5002 1.93942
257 0.5088 1.90988
258 0.5138 1.89134
259 0.5260 1.84028
260 0.5422 1.76095
261 0.5446 1.74791
262 0.5673 1.61241
263 0.5837 1.50063
264 0.6006 1.37398
265 0.7846 0.08523
266 0.7897 0.06771
267 0.8506 -0.05463
268 1.0038 -0.02974
269 1.1028 -0.00575
270 1.1629 -0.00158
271 1.2777 -0.00008
272 1.2871 -0.00006
273 1.3559 -0.00001
274 1.3876 -0.00000
275 1.3952 -0.00000
276 1.4304 -0.00000
277 1.4706 -0.00000
278 1.4937 -0.00000
279 1.5097 -0.00000
280 1.5260 -0.00000
281 1.5332 -0.00000
282 1.6040 -0.00000
283 1.6724 -0.00000
284 1.9039 -0.00000
285 1.9555 -0.00000
286 2.0116 -0.00000
287 2.0660 -0.00000
288 2.0713 -0.00000
289 2.1267 -0.00000
290 2.1922 -0.00000
291 2.2251 -0.00000
292 2.2345 -0.00000
293 2.2862 -0.00000
294 2.3013 -0.00000
295 2.3586 -0.00000
296 2.3879 -0.00000
297 2.4175 -0.00000
298 2.4670 -0.00000
299 2.5105 -0.00000
300 2.5723 -0.00000
301 2.5866 -0.00000
302 2.6417 -0.00000
303 2.6718 -0.00000
304 2.7147 -0.00000
305 2.7368 -0.00000
306 2.7469 -0.00000
307 2.8070 -0.00000
308 2.8343 -0.00000
309 2.8599 -0.00000
310 2.8664 -0.00000
311 2.8808 -0.00000
312 2.9022 -0.00000
313 2.9485 -0.00000
314 2.9699 -0.00000
315 3.0182 -0.00000
316 3.0331 -0.00000
317 3.0583 -0.00000
318 3.0802 -0.00000
319 3.0937 -0.00000
320 3.1229 -0.00000
321 3.1275 -0.00000
322 3.1439 -0.00000
323 3.1732 -0.00000
324 3.1808 -0.00000
325 3.2096 -0.00000
326 3.2402 -0.00000
327 3.2744 -0.00000
328 3.3014 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.000 0.001 -0.004 0.000 0.002
26.561 37.067 -0.003 0.000 0.002 -0.005 0.000 0.003
-0.002 -0.003 4.270 -0.000 -0.000 7.961 -0.001 -0.000
0.000 0.000 -0.000 4.270 0.000 -0.001 7.962 0.001
0.001 0.002 -0.000 0.000 4.270 -0.000 0.001 7.962
-0.004 -0.005 7.961 -0.001 -0.000 14.853 -0.001 -0.001
0.000 0.000 -0.001 7.962 0.001 -0.001 14.856 0.001
0.002 0.003 -0.000 0.001 7.962 -0.001 0.001 14.855
total augmentation occupancy for first ion, spin component: 1
5.835 -2.243 0.039 0.024 0.064 -0.010 -0.016 -0.020
-2.243 0.997 0.000 -0.026 -0.067 -0.004 0.015 0.016
0.039 0.000 3.304 -0.117 0.024 -0.797 0.035 -0.006
0.024 -0.026 -0.117 3.177 -0.048 0.035 -0.778 0.011
0.064 -0.067 0.024 -0.048 3.120 -0.006 0.011 -0.753
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-0.016 0.015 0.035 -0.778 0.011 -0.011 0.199 -0.003
-0.020 0.016 -0.006 0.011 -0.753 0.001 -0.003 0.190
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1160: real time 0.1231
FORLOC: cpu time 0.2402: real time 0.2402
FORNL : cpu time 0.4192: real time 0.4225
STRESS: cpu time 1.2812: real time 1.2861
FORCOR: cpu time 0.4582: real time 0.4583
FORHAR: cpu time 0.2785: real time 0.2784
MIXING: cpu time 0.0094: real time 0.0094
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37392.73775 38726.24386-47887.02136 -3.78442 -97.90399 69.53148
Hartree 40993.66863 41632.10344-39776.81646 -3.35804 -57.60676 16.68146
E(xc) -1670.09188 -1671.53371 -1670.35708 -0.00956 -0.05117 -0.35046
Local -84935.95823-87000.18757 81112.14023 7.38582 155.40563 -93.81642
n-local 5046.30144 5147.41189 5018.91139 0.16658 -2.22583 12.78945
augment -575.43581 -593.41167 -577.69120 -0.02039 0.74326 -1.32037
Kinetic 3598.28361 3679.91179 3649.16758 -0.06830 -0.89669 -3.47511
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.8427084 44.1897965 -8.0151235 0.3116967 -2.5355477 0.0400292
in kB -8.7365333 14.3825140 -2.6086933 0.1014484 -0.8252482 0.0130283
external PRESSURE = 1.0124291 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.124E+02 0.261E+01 -.756E+02 -.277E-12 0.163E-12 0.227E-12 -.123E+02 -.261E+01 0.752E+02 0.836E-02 0.793E-02 0.457E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.93110 2.01156 12.49779 0.015973 0.042183 0.016444
2.88020 1.92013 8.39306 -0.108903 0.013691 0.042700
0.96007 1.92013 7.02047 -0.018191 -0.024186 -0.118460
2.89594 1.96290 13.83197 -0.020225 -0.012812 0.015595
0.95604 0.00414 11.18309 -0.021597 0.021572 0.004473
2.88020 0.00000 9.74976 -0.430704 -0.021424 -0.033692
0.96007 0.00000 5.64686 0.049069 0.006559 0.108514
2.00175 0.02806 14.76437 -0.019692 -0.000045 0.006877
0.94289 5.76525 12.57908 0.020839 -0.008724 -0.020330
2.88020 5.76040 8.39306 -0.053754 -0.023108 0.051908
0.96007 5.76040 7.02047 -0.026791 -0.037041 0.022594
2.94530 5.76954 13.87566 0.009980 -0.000952 0.019060
0.95910 3.89937 11.11649 0.009041 -0.011089 -0.002507
2.88020 3.84027 9.74976 -0.015734 0.017259 -0.066948
0.96007 3.84027 5.64686 0.069236 0.025388 0.055382
3.97184 3.85276 14.67429 0.035792 0.000456 -0.052059
0.94922 9.60152 12.60805 0.051092 -0.020791 -0.023685
2.88020 9.60067 8.39306 -0.023770 0.014435 0.072145
0.96007 9.60067 7.02047 -0.048704 0.058851 0.080069
2.97239 9.63299 13.87019 -0.019365 -0.031653 -0.002443
0.95314 7.68547 11.19483 -0.003117 -0.026846 -0.010736
2.88020 7.68054 9.74976 -0.355156 0.052727 0.043584
0.96007 7.68054 5.64686 -0.020804 0.008566 -0.110690
4.02583 7.69250 14.60033 0.011946 -0.002537 -0.038142
0.92551 13.37251 12.51915 -0.008857 -0.030765 0.021613
2.88020 13.44094 8.39306 -0.144840 0.012154 0.056054
0.96007 13.44094 7.02047 -0.050644 0.052586 -0.097177
2.88716 13.43606 13.86588 -0.023857 -0.004070 -0.031730
0.94659 11.48330 11.14588 -0.005320 -0.008424 -0.013501
2.88020 11.52081 9.74976 -0.107703 -0.040277 0.044112
0.96007 11.52081 5.64686 0.061699 0.004670 0.012801
3.97764 11.55294 14.69511 -0.003007 -0.011221 -0.043536
4.82056 1.83460 12.45401 0.008168 -0.039607 0.040110
6.72047 1.92013 8.39306 0.116688 0.020303 0.011526
4.80034 1.92013 7.02047 0.003594 -0.013379 -0.013797
6.69523 2.01972 13.86614 -0.018591 -0.000400 0.020932
4.79742 -0.00680 11.04927 0.006025 0.013095 -0.015891
6.72047 0.00000 9.74976 0.310645 -0.055533 -0.047855
4.80034 0.00000 5.64686 0.022161 0.001267 -0.001926
7.63078 0.01233 14.64262 0.050804 -0.005914 -0.070414
4.85255 5.74290 12.38443 -0.005222 0.033769 0.003885
6.72047 5.76040 8.39306 0.049394 -0.004811 0.020300
4.80034 5.76040 7.02047 0.002156 -0.006381 -0.060325
6.62039 5.75674 13.94151 -0.006467 0.012201 -0.011744
4.79962 3.78223 11.10784 0.002492 -0.008953 -0.038871
6.72047 3.84027 9.74976 -0.032032 0.005608 -0.061742
4.80034 3.84027 5.64686 0.013900 0.012896 0.002844
6.21042 3.84647 15.32319 0.012603 -0.024432 0.019134
4.85688 9.62773 12.36660 -0.019792 -0.025282 -0.018414
6.72047 9.60067 8.39306 0.003553 -0.013214 0.039447
4.80034 9.60067 7.02047 0.005865 0.010888 -0.029127
6.60113 9.62388 13.94559 -0.000667 -0.006137 -0.017517
4.80377 7.68312 11.06383 -0.004694 -0.008363 0.059080
6.72047 7.68054 9.74976 0.391858 0.079943 0.016137
4.80034 7.68054 5.64686 0.016646 0.000441 0.106629
6.23118 7.68951 15.28347 -0.001230 -0.030755 0.018996
4.82578 13.52773 12.47752 0.006126 0.042032 0.028163
6.72047 13.44094 8.39306 0.147411 0.012767 0.011726
4.80034 13.44094 7.02047 0.015470 -0.003324 -0.010883
6.70592 13.35086 13.89783 -0.015957 0.024039 -0.041400
4.80169 11.59455 11.10978 -0.009381 -0.025405 -0.039270
6.72047 11.52081 9.74976 0.119825 -0.036127 0.082650
4.80034 11.52081 5.64686 -0.002161 -0.004305 -0.002955
6.20978 11.52867 15.34520 0.045097 -0.009658 0.069360
8.63476 2.00861 12.47376 0.012044 0.052767 0.034882
10.56074 1.92013 8.39306 -0.158229 -0.021234 -0.056131
8.64061 1.92013 7.02047 -0.021648 -0.013462 -0.102113
10.44330 1.76992 13.97209 0.032268 -0.002449 -0.014349
8.63706 -0.00293 11.17438 0.041888 0.023815 0.048713
10.56074 0.00000 9.74976 -0.374908 0.116825 0.074776
8.64061 0.00000 5.64686 -0.006004 0.003507 0.063479
9.83341 0.00549 15.42407 0.073105 -0.115885 -0.068509
8.59077 5.76985 12.57677 -0.037021 -0.037957 -0.003858
10.56074 5.76040 8.39306 0.036942 -0.032470 0.021086
8.64061 5.76040 7.02047 0.031743 -0.007132 0.023243
10.66143 5.69668 13.71414 0.030478 -0.038900 0.023909
8.64204 3.90744 11.10962 0.007435 -0.021345 0.049269
10.56074 3.84027 9.74976 -0.108140 -0.066716 -0.076147
8.64061 3.84027 5.64686 -0.042898 -0.003186 0.046173
11.53424 3.71736 14.59371 0.088152 0.012765 0.035094
8.60576 9.60265 12.63826 0.006785 -0.015578 -0.001152
10.56074 9.60067 8.39306 0.206212 -0.056593 0.063600
8.64061 9.60067 7.02047 0.004025 0.052876 0.075571
10.48138 9.58923 14.20327 -0.009442 0.017715 -0.046696
8.63999 7.69631 11.20413 -0.001488 -0.018165 -0.029476
10.56074 7.68054 9.74976 -0.668184 0.109163 0.123855
8.64061 7.68054 5.64686 0.017494 -0.009002 -0.097980
11.29095 7.54477 15.08677 -0.007046 0.063753 0.069720
8.66452 13.37575 12.52004 0.020726 -0.058253 0.038742
10.56074 13.44094 8.39306 -0.147978 -0.048449 -0.102925
8.64061 13.44094 7.02047 -0.030843 0.107046 -0.100495
10.53534 13.58425 13.98332 -0.041004 -0.031923 -0.032267
8.65517 11.47732 11.15118 0.015321 0.003323 0.027494
10.56074 11.52081 9.74976 -0.382186 0.162280 -0.025752
8.64061 11.52081 5.64686 -0.008565 -0.001062 0.047306
11.22717 11.61782 15.28931 -0.081851 0.032257 -0.106727
12.47922 1.93785 12.65370 -0.006965 -0.141712 -0.028503
14.40101 1.92013 8.39306 0.154944 0.013589 -0.084853
12.48088 1.92013 7.02047 0.025307 -0.014027 0.071289
14.45164 1.92071 13.99223 -0.071609 0.015461 -0.050138
12.47307 0.24123 11.04343 -0.005260 -0.040805 -0.034416
14.40101 0.00000 9.74976 0.284088 0.165958 0.167838
12.48088 0.00000 5.64686 -0.000666 0.005580 -0.056943
15.11917 0.03888 15.26138 -0.049057 -0.059274 -0.047634
12.52212 5.59530 12.28031 -0.046532 0.017437 -0.029552
14.40101 5.76040 8.39306 -0.032315 -0.010992 -0.003936
12.48088 5.76040 7.02047 -0.012215 0.018558 -0.004963
14.28427 5.61630 13.82575 -0.003793 -0.010883 0.036115
12.48554 3.68745 11.07086 -0.025513 -0.113453 0.128655
14.40101 3.84027 9.74976 0.152949 -0.116007 -0.100144
12.48088 3.84027 5.64686 -0.023990 0.035351 -0.047864
13.79057 3.80588 15.27612 -0.057196 0.002081 0.082970
12.49987 8.35811 13.12572 -0.002440 -0.011932 0.060224
14.40101 9.60067 8.39306 -0.165886 -0.059415 0.037176
12.48088 9.60067 7.02047 -0.020194 0.011375 -0.008608
14.47538 9.60499 14.20403 -0.008049 0.028083 0.032518
12.48764 7.48786 10.99876 -0.013025 0.054265 -0.011047
14.40101 7.68054 9.74976 0.661932 0.147520 0.039089
12.48088 7.68054 5.64686 0.063736 -0.007525 0.045000
13.70681 7.55798 15.07985 0.051242 0.004019 0.046260
12.48154 13.93740 12.61407 -0.023907 -0.074472 -0.061652
14.40101 13.44094 8.39306 0.148082 -0.010429 -0.142983
12.48088 13.44094 7.02047 0.021009 -0.005889 0.107016
14.41259 13.53763 13.97860 0.026527 -0.017590 -0.074018
12.48065 12.25712 10.84820 0.018517 -0.035475 0.080089
14.40101 11.52081 9.74976 0.345643 0.139375 -0.009566
12.48088 11.52081 5.64686 0.001482 -0.033877 -0.081592
13.70334 11.61306 15.30644 0.103270 0.029248 -0.078763
12.47227 10.98048 12.98614 -0.025517 -0.044875 -0.056478
-----------------------------------------------------------------------------------
total drift: 0.024519 0.002136 0.045329
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.6391982270 eV
energy without entropy= -640.6588716907 energy(sigma->0) = -640.64575605
d Force = 0.4132711E-01[ 0.198E-01, 0.628E-01] d Energy = 0.4154239E-01-0.215E-03
d Force =-0.8249351E+02[-0.824E+02,-0.826E+02] d Ewald =-0.8249351E+02-0.135E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2485: real time 0.2484
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.041542 1 .order -0.041327 -0.062808 -0.019846
(g-gl).g = 0.430E-01 g.g = 0.414E-01 gl.gl = 0.693E-01
g(Force) = 0.414E-01 g(Stress)= 0.000E+00 ortho = 0.693E-03
gamma = 0.62071
trial = 1.50310
opt step = 2.16857 (harmonic = 2.19744) maximal distance =0.02521430
next E = -640.643610 (d E = -0.04595)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1952: real time 0.1951
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4466: real time 0.4522
LOOP+: cpu time 27.1072: real time 27.2908
----------------------------------------- Iteration 38( 1) ---------------------------------------
POTLOK: cpu time 0.2163: real time 0.2162
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.2954: real time 2.3091
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1244
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6647: real time 2.6865
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5235494E-03 (-0.1241010E+00)
number of electron 525.9999886 magnetization
augmentation part -22.6615357 magnetization
free energy = -0.640639731111E+03 energy without entropy= -0.640660645624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
POTLOK: cpu time 0.2155: real time 0.2157
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6720: real time 2.6856
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1160: real time 0.1231
MIXING: cpu time 0.0069: real time 0.0070
--------------------------------------------
LOOP: cpu time 3.0401: real time 3.0608
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4088192E-02 (-0.4510833E-02)
number of electron 525.9999886 magnetization
augmentation part -22.6592955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9105
0.9105
free energy = -0.640643819304E+03 energy without entropy= -0.640664808981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
POTLOK: cpu time 0.2162: real time 0.2161
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6552: real time 2.6701
DOS: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.1163: real time 0.1242
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.0242: real time 3.0469
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1106664E-04 (-0.2454875E-03)
number of electron 525.9999886 magnetization
augmentation part -22.6593672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8172
0.8172 0.8172
free energy = -0.640643830370E+03 energy without entropy= -0.640664319780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
POTLOK: cpu time 0.2155: real time 0.2154
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6365: real time 2.6508
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1237
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0053: real time 3.0269
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.6579117E-04 (-0.1402355E-03)
number of electron 525.9999886 magnetization
augmentation part -22.6593498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9785
1.2997 1.2997 0.3360
free energy = -0.640643764579E+03 energy without entropy= -0.640664220107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
POTLOK: cpu time 0.2159: real time 0.2158
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6367: real time 2.6503
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1169: real time 0.1247
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.0068: real time 3.0282
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.3188971E-04 (-0.5968169E-04)
number of electron 525.9999886 magnetization
augmentation part -22.6592765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0589
2.1267 1.0380 0.7775 0.2936
free energy = -0.640643732689E+03 energy without entropy= -0.640665041611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6395: real time 2.6531
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1165: real time 0.1232
MIXING: cpu time 0.0086: real time 0.0086
--------------------------------------------
LOOP: cpu time 3.0118: real time 3.0322
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.9698771E-05 (-0.2340313E-04)
number of electron 525.9999886 magnetization
augmentation part -22.6593397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0525
2.4475 1.0425 1.0425 0.4396 0.2905
free energy = -0.640643722991E+03 energy without entropy= -0.640664251455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
POTLOK: cpu time 0.2169: real time 0.2168
SETDIJ: cpu time 0.0287: real time 0.0286
EDDAV: cpu time 2.1920: real time 2.2053
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.4383: real time 2.4515
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1161563E-05 (-0.7750819E-05)
number of electron 525.9999886 magnetization
augmentation part -22.6593397 magnetization
free energy = -0.640643724152E+03 energy without entropy= -0.640664302227E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
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36 -88.5066 37 -88.1826 38 -88.2936 39 -88.3060 40 -88.9410
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116 -89.4652 117 -88.4496 118 -88.4266 119 -88.3526 120 -88.9988
121 -88.6858 122 -88.3282 123 -88.0295 124 -88.7706 125 -88.8893
126 -88.4906 127 -88.3126 128 -88.9495 129-106.5538
E-fermi : 0.6460 XC(G=0): -5.7583 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
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237 -0.0182 2.00003
238 0.0058 2.00006
239 0.0123 2.00007
240 0.0569 2.00025
241 0.0695 2.00035
242 0.0877 2.00057
243 0.1062 2.00091
244 0.1235 2.00138
245 0.1403 2.00204
246 0.1912 2.00598
247 0.2124 2.00896
248 0.2432 2.01527
249 0.3662 2.06362
250 0.3732 2.06602
251 0.3931 2.07046
252 0.4050 2.07079
253 0.4149 2.06929
254 0.4543 2.04047
255 0.4975 1.94772
256 0.5000 1.93966
257 0.5092 1.90834
258 0.5138 1.89098
259 0.5260 1.83990
260 0.5419 1.76209
261 0.5445 1.74851
262 0.5673 1.61249
263 0.5841 1.49735
264 0.5999 1.37873
265 0.7853 0.08255
266 0.7898 0.06717
267 0.8513 -0.05533
268 1.0042 -0.02954
269 1.1055 -0.00545
270 1.1632 -0.00156
271 1.2764 -0.00008
272 1.2875 -0.00006
273 1.3554 -0.00001
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275 1.3956 -0.00000
276 1.4311 -0.00000
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278 1.4945 -0.00000
279 1.5100 -0.00000
280 1.5266 -0.00000
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283 1.6690 -0.00000
284 1.9047 -0.00000
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294 2.3004 -0.00000
295 2.3580 -0.00000
296 2.3873 -0.00000
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300 2.5745 -0.00000
301 2.5922 -0.00000
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312 2.9023 -0.00000
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320 3.1216 -0.00000
321 3.1276 -0.00000
322 3.1439 -0.00000
323 3.1733 -0.00000
324 3.1811 -0.00000
325 3.2103 -0.00000
326 3.2409 -0.00000
327 3.2725 -0.00000
328 3.3010 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.000 0.001 -0.004 0.000 0.002
26.561 37.067 -0.003 0.000 0.002 -0.005 0.000 0.003
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0.000 0.000 -0.001 7.962 0.001 -0.001 14.856 0.001
0.002 0.003 -0.000 0.001 7.962 -0.001 0.001 14.856
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1161: real time 0.1234
FORLOC: cpu time 0.2403: real time 0.2403
FORNL : cpu time 0.4194: real time 0.4225
STRESS: cpu time 1.2813: real time 1.2859
FORCOR: cpu time 0.4581: real time 0.4581
FORHAR: cpu time 0.2786: real time 0.2786
MIXING: cpu time 0.0090: real time 0.0090
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37429.97812 38764.07738-47925.62272 -4.12938 -99.48505 68.98427
Hartree 41029.88907 41669.41419-39813.63683 -3.76736 -58.45249 16.15518
E(xc) -1670.20148 -1671.65997 -1670.47785 -0.01366 -0.05603 -0.34470
Local -85009.57178-87075.82095 81187.40639 8.10399 157.83435 -92.72255
n-local 5046.60202 5147.85343 5019.17068 0.25338 -2.26069 12.74902
augment -575.39742 -593.41961 -577.67983 -0.02408 0.75777 -1.32961
Kinetic 3598.42522 3680.52064 3649.87707 -0.06920 -0.73609 -3.48718
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.6244727 44.6168839 -7.3113089 0.3536963 -2.3982204 0.0044216
in kB -8.6655039 14.5215187 -2.3796218 0.1151180 -0.7805521 0.0014391
external PRESSURE = 1.1587977 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.124E+02 0.245E+01 -.747E+02 0.192E-12 0.142E-12 0.000E+00 -.124E+02 -.245E+01 0.753E+02 -.210E-02 0.420E-02 -.557E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.93273 2.01164 12.49485 0.016633 0.052407 0.023478
2.88020 1.92013 8.39306 -0.109027 0.012863 0.041622
0.96007 1.92013 7.02047 -0.018150 -0.024274 -0.118897
2.89603 1.96187 13.83043 -0.015248 -0.005646 0.028198
0.95645 0.00443 11.18208 -0.025261 0.019226 -0.001181
2.88020 0.00000 9.74976 -0.427990 -0.020000 -0.041342
0.96007 0.00000 5.64686 0.049804 0.007145 0.108508
1.99746 0.02621 14.76029 -0.019808 -0.003673 0.005078
0.94173 5.76565 12.57861 0.036651 -0.017385 -0.026187
2.88020 5.76040 8.39306 -0.052794 -0.023810 0.049975
0.96007 5.76040 7.02047 -0.026450 -0.037465 0.021963
2.94585 5.76948 13.87383 0.010334 -0.001156 0.028068
0.95907 3.90013 11.11429 0.010214 -0.010732 0.013017
2.88020 3.84027 9.74976 -0.008814 0.018582 -0.073351
0.96007 3.84027 5.64686 0.068362 0.025333 0.056537
3.97204 3.85284 14.67614 0.024376 -0.006315 -0.063267
0.94859 9.59974 12.60559 0.077561 -0.025259 -0.022879
2.88020 9.60067 8.39306 -0.022463 0.014932 0.070226
0.96007 9.60067 7.02047 -0.048244 0.056216 0.079331
2.97338 9.63390 13.86906 -0.036961 -0.037910 0.009227
0.95268 7.68420 11.19180 0.001199 -0.024776 0.012584
2.88020 7.68054 9.74976 -0.353452 0.050993 0.030886
0.96007 7.68054 5.64686 -0.020284 0.009315 -0.110009
4.02702 7.69272 14.60055 -0.001354 -0.001967 -0.045384
0.92553 13.37214 12.51435 0.007222 -0.052312 0.036810
2.88020 13.44094 8.39306 -0.145642 0.012241 0.055268
0.96007 13.44094 7.02047 -0.050159 0.052152 -0.097607
2.88862 13.43501 13.86332 -0.052172 0.005762 -0.031232
0.94689 11.47990 11.14343 -0.008583 0.016607 -0.002246
2.88020 11.52081 9.74976 -0.098184 -0.043604 0.036798
0.96007 11.52081 5.64686 0.060433 0.005868 0.014744
3.97922 11.55359 14.69591 -0.025725 -0.017996 -0.052490
4.82065 1.83443 12.45248 0.007559 -0.046118 0.059724
6.72047 1.92013 8.39306 0.115663 0.019081 0.010495
4.80034 1.92013 7.02047 0.003764 -0.011996 -0.014336
6.69473 2.01766 13.86595 -0.013417 0.011326 0.027037
4.79702 -0.00708 11.04965 0.012086 0.019938 -0.036669
6.72047 0.00000 9.74976 0.303541 -0.054475 -0.050647
4.80034 0.00000 5.64686 0.021368 0.000632 -0.001283
7.63513 0.01033 14.63844 0.041585 -0.005187 -0.063580
4.85167 5.74074 12.38340 -0.005062 0.058902 0.000958
6.72047 5.76040 8.39306 0.047712 -0.005622 0.018646
4.80034 5.76040 7.02047 0.002082 -0.005123 -0.061789
6.61866 5.75631 13.93997 0.012562 0.019594 -0.020406
4.79930 3.78152 11.10848 0.007060 -0.013121 -0.059239
6.72047 3.84027 9.74976 -0.045737 0.005399 -0.068250
4.80034 3.84027 5.64686 0.014136 0.012032 0.003855
6.21169 3.84797 15.32170 0.009087 -0.046385 0.022922
4.85467 9.62850 12.36681 -0.003480 -0.033141 -0.028100
6.72047 9.60067 8.39306 0.002993 -0.012329 0.037924
4.80034 9.60067 7.02047 0.005588 0.011888 -0.030278
6.60072 9.62318 13.94360 0.001140 -0.003476 -0.019890
4.80303 7.68332 11.06374 0.003280 -0.015845 0.067350
6.72047 7.68054 9.74976 0.379962 0.078539 0.008899
4.80034 7.68054 5.64686 0.016226 -0.000080 0.109151
6.23230 7.68936 15.28116 -0.001713 -0.032053 0.027624
4.82505 13.52796 12.47509 0.012586 0.045913 0.046366
6.72047 13.44094 8.39306 0.146874 0.012424 0.010355
4.80034 13.44094 7.02047 0.015190 -0.003271 -0.010677
6.70368 13.35112 13.89669 0.010654 0.023148 -0.051978
4.80131 11.59535 11.11109 -0.005409 -0.036765 -0.063700
6.72047 11.52081 9.74976 0.102563 -0.037802 0.077202
4.80034 11.52081 5.64686 -0.001381 -0.005273 -0.002953
6.20957 11.52858 15.34308 0.061333 -0.012518 0.074575
8.63397 2.00861 12.47409 0.008733 0.059717 0.020198
10.56074 1.92013 8.39306 -0.157122 -0.021694 -0.055593
8.64061 1.92013 7.02047 -0.021603 -0.012063 -0.103530
10.44181 1.77098 13.97296 0.067849 -0.008325 -0.035843
8.63663 -0.00350 11.17362 0.050495 0.027149 0.058582
10.56074 0.00000 9.74976 -0.392824 0.119021 0.051489
8.64061 0.00000 5.64686 -0.005886 0.004595 0.064802
9.83955 -0.00153 15.41462 0.055794 -0.103754 -0.051471
8.59091 5.77024 12.57570 -0.044339 -0.055340 -0.003780
10.56074 5.76040 8.39306 0.035945 -0.033115 0.018604
8.64061 5.76040 7.02047 0.031641 -0.007502 0.021504
10.66156 5.69613 13.71408 0.041782 -0.058283 0.023425
8.64176 3.90718 11.10679 0.011037 -0.022176 0.082844
10.56074 3.84027 9.74976 -0.084357 -0.062419 -0.074076
8.64061 3.84027 5.64686 -0.042731 -0.002299 0.048214
11.53140 3.71702 14.60145 0.110670 0.026936 0.010792
8.60504 9.59934 12.63503 0.007735 -0.002065 0.011056
10.56074 9.60067 8.39306 0.204610 -0.049881 0.062980
8.64061 9.60067 7.02047 0.004234 0.049522 0.074328
10.48156 9.58488 14.20037 -0.006209 0.049761 -0.050356
8.63963 7.69443 11.20180 0.001328 -0.016092 -0.022324
10.56074 7.68054 9.74976 -0.680632 0.108342 0.102672
8.64061 7.68054 5.64686 0.017137 -0.008337 -0.097013
11.29474 7.54345 15.08415 -0.039366 0.061639 0.111014
8.66532 13.37446 12.51822 -0.004481 -0.066472 0.040930
10.56074 13.44094 8.39306 -0.147850 -0.045230 -0.100117
8.64061 13.44094 7.02047 -0.030560 0.104023 -0.101405
10.54073 13.57975 13.97374 -0.047898 -0.009474 -0.062982
8.65351 11.47543 11.14945 0.033211 0.009413 0.038280
10.56074 11.52081 9.74976 -0.400430 0.148399 -0.044929
8.64061 11.52081 5.64686 -0.009328 0.000001 0.049236
11.22633 11.62051 15.27907 -0.057674 -0.011982 -0.101165
12.48128 1.93136 12.65111 -0.015575 -0.057783 -0.019288
14.40101 1.92013 8.39306 0.155327 0.013237 -0.084531
12.48088 1.92013 7.02047 0.025117 -0.010828 0.068620
14.45530 1.92464 13.99128 -0.103044 -0.019410 -0.055771
12.47297 0.24551 11.03842 -0.003723 -0.017478 -0.068321
14.40101 0.00000 9.74976 0.297812 0.167639 0.144708
12.48088 0.00000 5.64686 -0.000224 0.004343 -0.053514
15.11312 0.03246 15.25430 -0.031863 -0.025580 -0.052229
12.52471 5.59248 12.28068 -0.057409 0.129420 0.006182
14.40101 5.76040 8.39306 -0.030648 -0.012432 -0.007311
12.48088 5.76040 7.02047 -0.012410 0.018442 -0.005768
14.28579 5.61473 13.82715 -0.014854 0.017462 0.026305
12.48665 3.69412 11.07412 -0.040731 -0.257135 0.091395
14.40101 3.84027 9.74976 0.141723 -0.110575 -0.105137
12.48088 3.84027 5.64686 -0.023589 0.033284 -0.046493
13.79194 3.80722 15.27489 -0.069225 -0.014042 0.108896
12.49935 8.34676 13.12822 0.018710 0.011739 -0.018288
14.40101 9.60067 8.39306 -0.165033 -0.053546 0.035633
12.48088 9.60067 7.02047 -0.019750 0.006813 -0.011496
14.47610 9.60086 14.19787 -0.018521 0.048543 0.053720
12.48835 7.48671 10.99296 -0.023047 0.021812 0.087009
14.40101 7.68054 9.74976 0.679409 0.149301 0.007267
12.48088 7.68054 5.64686 0.063917 -0.006814 0.046795
13.71005 7.55762 15.08381 0.062372 -0.010099 0.051517
12.47983 13.93589 12.59211 -0.013688 -0.131540 0.052523
14.40101 13.44094 8.39306 0.149426 -0.009062 -0.140949
12.48088 13.44094 7.02047 0.020947 -0.006161 0.102305
14.40793 13.53459 13.96719 0.024217 0.005553 -0.101171
12.48077 12.25002 10.84695 0.012552 -0.039191 0.052033
14.40101 11.52081 9.74976 0.357186 0.126524 -0.037349
12.48088 11.52081 5.64686 0.001835 -0.033266 -0.078275
13.70194 11.61424 15.29264 0.102283 0.007706 -0.052827
12.47605 10.97070 12.97848 -0.054830 -0.062485 -0.038114
-----------------------------------------------------------------------------------
total drift: 0.023067 0.003128 0.029315
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.6437241521 eV
energy without entropy= -640.6643022266 energy(sigma->0) = -640.65058351
d Force = 0.4491850E-02[ 0.197E-03, 0.879E-02] d Energy = 0.4525925E-02-0.341E-04
d Force =-0.3647253E+02[-0.365E+02,-0.365E+02] d Ewald =-0.3647253E+02-0.163E-06
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2485: real time 0.2484
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1949: real time 0.1949
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4462: real time 0.4519
LOOP+: cpu time 23.9422: real time 24.1044
----------------------------------------- Iteration 39( 1) ---------------------------------------
POTLOK: cpu time 0.2168: real time 0.2167
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.3624: real time 2.3758
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1234
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7321: real time 2.7525
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1259396E-01 (-0.3105271E+00)
number of electron 525.9999900 magnetization
augmentation part -22.6624912 magnetization
free energy = -0.640656316951E+03 energy without entropy= -0.640678053408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
POTLOK: cpu time 0.2157: real time 0.2156
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6652: real time 2.6787
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1235
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0337: real time 3.0541
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1056253E-01 (-0.1168424E-01)
number of electron 525.9999900 magnetization
augmentation part -22.6597579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9187
0.9187
free energy = -0.640666879481E+03 energy without entropy= -0.640688759238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
POTLOK: cpu time 0.2157: real time 0.2156
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6242: real time 2.6368
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1159: real time 0.1228
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 2.9926: real time 3.0120
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.2015467E-03 (-0.5207136E-03)
number of electron 525.9999900 magnetization
augmentation part -22.6602454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9694
0.9694 0.9694
free energy = -0.640666677934E+03 energy without entropy= -0.640687125870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
POTLOK: cpu time 0.2160: real time 0.2159
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.6963: real time 2.7098
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1239
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0657: real time 3.0867
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.8910059E-04 (-0.2666197E-03)
number of electron 525.9999900 magnetization
augmentation part -22.6600709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0137
1.3345 1.3031 0.4037
free energy = -0.640666767035E+03 energy without entropy= -0.640688073142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
POTLOK: cpu time 0.2157: real time 0.2157
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6079: real time 2.6209
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1160: real time 0.1238
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 2.9773: real time 2.9980
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1461528E-03 (-0.2010473E-03)
number of electron 525.9999900 magnetization
augmentation part -22.6600835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0682
2.1550 1.0135 0.8074 0.2969
free energy = -0.640666620882E+03 energy without entropy= -0.640688793129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
POTLOK: cpu time 0.2157: real time 0.2157
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.6601: real time 2.6738
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1157: real time 0.1230
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0293: real time 3.0503
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.5472462E-04 (-0.6795505E-04)
number of electron 525.9999900 magnetization
augmentation part -22.6601666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0539
2.4469 1.0190 1.0190 0.4994 0.2854
free energy = -0.640666566157E+03 energy without entropy= -0.640687374856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
POTLOK: cpu time 0.2164: real time 0.2164
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6124: real time 2.6260
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1164: real time 0.1237
MIXING: cpu time 0.0096: real time 0.0096
--------------------------------------------
LOOP: cpu time 2.9842: real time 3.0051
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2094042E-05 (-0.1799460E-04)
number of electron 525.9999900 magnetization
augmentation part -22.6600946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0340
2.5074 1.1143 1.1143 0.7744 0.4029 0.2907
free energy = -0.640666564063E+03 energy without entropy= -0.640687751558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 8) ---------------------------------------
POTLOK: cpu time 0.2164: real time 0.2163
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.9675: real time 1.9805
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 2.2134: real time 2.2264
eigenvalue-minimisations : 504
total energy-change (2. order) : 0.3485206E-05 (-0.4288739E-05)
number of electron 525.9999900 magnetization
augmentation part -22.6600946 magnetization
free energy = -0.640666560578E+03 energy without entropy= -0.640687902294E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5504 2 -88.2843 3 -87.9967 4 -88.6568 5 -88.5795
6 -88.2888 7 -88.3665 8 -88.9807 9 -88.8017 10 -88.2932
11 -87.9894 12 -88.7381 13 -88.3719 14 -88.2801 15 -88.3465
16 -89.1083 17 -89.0334 18 -88.3008 19 -88.0132 20 -88.7612
21 -88.6596 22 -88.3511 23 -88.2941 24 -89.1547 25 -88.6225
26 -88.2990 27 -88.0045 28 -88.6992 29 -88.5096 30 -88.3471
31 -88.3364 32 -89.1328 33 -88.4646 34 -88.2632 35 -88.0049
36 -88.5074 37 -88.1842 38 -88.2962 39 -88.3083 40 -88.9415
41 -88.4972 42 -88.2831 43 -88.0223 44 -88.5215 45 -88.3596
46 -88.2677 47 -88.3118 48 -88.2258 49 -88.4878 50 -88.2841
51 -88.0273 52 -88.5414 53 -88.2670 54 -88.3207 55 -88.4154
56 -88.1344 57 -88.5214 58 -88.2721 59 -88.0189 60 -88.5280
61 -88.3808 62 -88.3314 63 -88.3439 64 -88.2391 65 -88.5084
66 -88.2765 67 -87.9739 68 -88.6353 69 -88.5606 70 -88.3329
71 -88.3330 72 -88.2072 73 -88.6502 74 -88.3130 75 -87.9896
76 -88.6966 77 -88.3612 78 -88.3176 79 -88.3315 80 -88.9353
81 -88.8438 82 -88.3737 83 -88.0295 84 -89.4601 85 -88.5786
86 -88.4311 87 -88.3033 88 -89.0724 89 -88.5469 90 -88.3272
91 -87.9936 92 -88.7249 93 -88.4700 94 -88.4654 95 -88.3632
96 -88.9527 97 -88.5677 98 -88.2724 99 -88.0114 100 -88.5452
101 -88.2557 102 -88.3441 103 -88.3235 104 -88.3368 105 -88.2494
106 -88.3275 107 -88.0013 108 -88.6682 109 -88.2979 110 -88.3069
111 -88.3283 112 -88.1567 113 -89.2760 114 -88.3720 115 -88.0112
116 -89.4598 117 -88.4530 118 -88.4304 119 -88.3528 120 -89.0007
121 -88.6693 122 -88.3273 123 -88.0307 124 -88.7613 125 -88.8746
126 -88.4885 127 -88.3152 128 -88.9461 129-106.5539
E-fermi : 0.6445 XC(G=0): -5.7571 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0400 2.00000
2 -21.0175 2.00000
3 -21.0134 2.00000
4 -20.9743 2.00000
5 -20.9686 2.00000
6 -11.7346 2.00000
7 -11.0620 2.00000
8 -10.8581 2.00000
9 -10.7596 2.00000
10 -10.4914 2.00000
11 -10.4838 2.00000
12 -10.4232 2.00000
13 -10.3279 2.00000
14 -10.0433 2.00000
15 -10.0228 2.00000
16 -9.9995 2.00000
17 -9.9453 2.00000
18 -9.8812 2.00000
19 -9.7514 2.00000
20 -9.5816 2.00000
21 -9.5573 2.00000
22 -9.3978 2.00000
23 -9.3707 2.00000
24 -9.3359 2.00000
25 -9.2858 2.00000
26 -9.2199 2.00000
27 -9.1800 2.00000
28 -9.0080 2.00000
29 -9.0050 2.00000
30 -8.9904 2.00000
31 -8.9206 2.00000
32 -8.8897 2.00000
33 -8.8542 2.00000
34 -8.8118 2.00000
35 -8.7670 2.00000
36 -8.7080 2.00000
37 -8.6655 2.00000
38 -8.6366 2.00000
39 -8.5886 2.00000
40 -8.5361 2.00000
41 -8.4718 2.00000
42 -8.4434 2.00000
43 -8.4385 2.00000
44 -8.4280 2.00000
45 -8.3551 2.00000
46 -8.3407 2.00000
47 -8.2875 2.00000
48 -8.2227 2.00000
49 -8.2113 2.00000
50 -8.2057 2.00000
51 -8.1588 2.00000
52 -8.1280 2.00000
53 -7.9279 2.00000
54 -7.8910 2.00000
55 -7.8044 2.00000
56 -7.8002 2.00000
57 -7.7411 2.00000
58 -7.6997 2.00000
59 -7.6000 2.00000
60 -7.4868 2.00000
61 -7.3274 2.00000
62 -7.2960 2.00000
63 -7.2475 2.00000
64 -7.2191 2.00000
65 -7.1213 2.00000
66 -7.0718 2.00000
67 -7.0526 2.00000
68 -6.9676 2.00000
69 -6.8405 2.00000
70 -6.7957 2.00000
71 -6.6205 2.00000
72 -6.6013 2.00000
73 -6.5762 2.00000
74 -6.4710 2.00000
75 -6.3951 2.00000
76 -6.2883 2.00000
77 -6.2453 2.00000
78 -6.1961 2.00000
79 -6.1570 2.00000
80 -6.1412 2.00000
81 -6.1320 2.00000
82 -6.0293 2.00000
83 -5.9338 2.00000
84 -5.9200 2.00000
85 -5.8814 2.00000
86 -5.7903 2.00000
87 -5.7467 2.00000
88 -5.7309 2.00000
89 -5.7173 2.00000
90 -5.7037 2.00000
91 -5.6900 2.00000
92 -5.6458 2.00000
93 -5.6072 2.00000
94 -5.5640 2.00000
95 -5.5490 2.00000
96 -5.5253 2.00000
97 -5.5143 2.00000
98 -5.4480 2.00000
99 -5.3809 2.00000
100 -5.2956 2.00000
101 -5.2604 2.00000
102 -5.2524 2.00000
103 -5.2277 2.00000
104 -5.0906 2.00000
105 -4.9905 2.00000
106 -4.9166 2.00000
107 -4.7853 2.00000
108 -4.6317 2.00000
109 -4.5145 2.00000
110 -4.5001 2.00000
111 -4.4679 2.00000
112 -4.4001 2.00000
113 -4.3780 2.00000
114 -4.3421 2.00000
115 -4.3148 2.00000
116 -4.2539 2.00000
117 -4.2101 2.00000
118 -4.1951 2.00000
119 -4.0255 2.00000
120 -4.0127 2.00000
121 -3.9256 2.00000
122 -3.8430 2.00000
123 -3.8143 2.00000
124 -3.6916 2.00000
125 -3.5380 2.00000
126 -3.5018 2.00000
127 -3.4315 2.00000
128 -3.3583 2.00000
129 -3.2720 2.00000
130 -3.2632 2.00000
131 -3.2334 2.00000
132 -3.2150 2.00000
133 -3.1733 2.00000
134 -3.1460 2.00000
135 -3.1314 2.00000
136 -3.0845 2.00000
137 -3.0538 2.00000
138 -3.0448 2.00000
139 -3.0096 2.00000
140 -2.9992 2.00000
141 -2.9865 2.00000
142 -2.9581 2.00000
143 -2.9437 2.00000
144 -2.9222 2.00000
145 -2.8866 2.00000
146 -2.8534 2.00000
147 -2.8040 2.00000
148 -2.7513 2.00000
149 -2.7378 2.00000
150 -2.6863 2.00000
151 -2.6599 2.00000
152 -2.6460 2.00000
153 -2.6236 2.00000
154 -2.6139 2.00000
155 -2.6047 2.00000
156 -2.5817 2.00000
157 -2.5576 2.00000
158 -2.5451 2.00000
159 -2.4492 2.00000
160 -2.4400 2.00000
161 -2.4186 2.00000
162 -2.3944 2.00000
163 -2.3655 2.00000
164 -2.3492 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.000 0.001 -0.004 0.000 0.002
26.561 37.067 -0.003 0.000 0.002 -0.005 0.000 0.003
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1164: real time 0.1237
FORLOC: cpu time 0.2393: real time 0.2392
FORNL : cpu time 0.4142: real time 0.4167
STRESS: cpu time 1.2805: real time 1.2848
FORCOR: cpu time 0.4575: real time 0.4575
FORHAR: cpu time 0.2784: real time 0.2784
MIXING: cpu time 0.0094: real time 0.0094
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37479.81588 38814.74275-47977.18697 -5.56050 -101.72727 70.35731
Hartree 41077.41280 41717.78063-39861.46075 -4.39808 -59.85825 16.45930
E(xc) -1670.31173 -1671.77115 -1670.60433 -0.00959 -0.06537 -0.34731
Local -85107.08885-87175.41118 81286.62843 10.10295 161.38203 -94.36905
n-local 5046.93989 5148.21319 5019.59730 0.13640 -2.27294 12.90310
augment -575.35157 -593.46556 -577.68519 -0.02197 0.77361 -1.33436
Kinetic 3598.40593 3681.19080 3650.59417 0.04171 -0.31940 -3.67238
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.5258696 44.9312555 -6.4655707 0.2909171 -2.0875913 -0.0033886
in kB -8.6334114 14.6238377 -2.1043582 0.0946852 -0.6794512 -0.0011029
external PRESSURE = 1.2953560 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.223E+02 -.324E+01 -.132E+03 -.221E+02 0.240E+01 0.131E+03 -.290E+00 0.826E+00 0.211E+00 0.376E-02 0.167E-03 0.624E-02
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0.616E+02 -.251E+02 -.386E+03 -.629E+02 0.256E+02 0.387E+03 0.127E+01 -.583E+00 -.999E+00 -.144E-02 0.125E-02 -.628E-02
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0.410E+01 -.104E+02 -.332E+03 -.412E+01 0.107E+02 0.332E+03 0.513E-02 -.290E+00 0.630E+00 -.633E-03 -.274E-04 -.461E-02
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-.297E+02 0.279E+01 -.333E+03 0.305E+02 -.280E+01 0.335E+03 -.793E+00 -.173E-01 -.124E+01 -.232E-02 0.376E-03 0.568E-03
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0.230E-02 0.151E+01 0.318E+03 0.169E+00 -.153E+01 -.320E+03 -.116E+00 0.253E-01 0.175E+01 0.728E-02 -.361E-02 0.108E-02
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-.137E+01 -.661E+02 -.142E+03 0.131E+01 0.681E+02 0.141E+03 0.579E-01 -.197E+01 0.121E+01 0.171E-02 -.299E-02 -.528E-03
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-.920E+00 -.400E+02 0.613E+02 0.845E+00 0.396E+02 -.616E+02 0.661E-01 0.368E+00 0.185E+00 0.356E-02 0.157E-02 0.739E-02
-.212E+02 0.857E+01 0.792E+02 0.218E+02 -.800E+01 -.802E+02 -.225E+00 -.451E+00 0.101E+01 0.100E-02 0.235E-03 0.377E-02
-.182E+00 0.418E+00 0.319E+03 0.184E+00 -.427E+00 -.322E+03 -.704E-02 -.259E-01 0.228E+01 0.723E-02 0.620E-03 0.178E-02
-.664E+02 -.254E+02 -.388E+03 0.675E+02 0.257E+02 0.389E+03 -.113E+01 -.226E+00 -.114E+01 0.310E-02 -.111E-03 -.631E-02
-.377E+01 0.993E+01 -.488E+03 0.363E+01 -.714E+01 0.481E+03 0.834E-01 -.288E+01 0.704E+01 0.622E-02 0.123E-01 0.139E-02
-----------------------------------------------------------------------------------------------
0.124E+02 0.243E+01 -.752E+02 0.227E-12 0.604E-13 -.114E-12 -.124E+02 -.242E+01 0.749E+02 0.807E-02 -.289E-02 0.302E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.93596 2.01587 12.49327 -0.022495 0.011034 0.037613
2.88020 1.92013 8.39306 -0.108303 0.012670 0.037896
0.96007 1.92013 7.02047 -0.017602 -0.023370 -0.123339
2.89493 1.96022 13.83087 -0.001274 0.002425 0.043044
0.95494 0.00630 11.18081 -0.006030 -0.001078 0.022136
2.88020 0.00000 9.74976 -0.442436 -0.016311 -0.048596
0.96007 0.00000 5.64686 0.050678 0.006575 0.111990
1.99089 0.02376 14.75593 -0.031401 -0.007297 0.006803
0.94327 5.76474 12.57600 0.019971 -0.027734 0.012614
2.88020 5.76040 8.39306 -0.049128 -0.024059 0.048765
0.96007 5.76040 7.02047 -0.025527 -0.036284 0.021696
2.94730 5.76931 13.87391 -0.013061 -0.003121 0.017786
0.95984 3.90018 11.11274 0.007687 0.007046 -0.001742
2.88020 3.84027 9.74976 -0.009404 0.016599 -0.089442
0.96007 3.84027 5.64686 0.068385 0.024199 0.059556
3.97420 3.85243 14.67330 0.031120 -0.020709 -0.055658
0.95397 9.59566 12.60090 0.014984 -0.009570 -0.003517
2.88020 9.60067 8.39306 -0.020563 0.014185 0.069911
0.96007 9.60067 7.02047 -0.046480 0.054537 0.079117
2.97160 9.63197 13.86845 -0.014652 -0.021726 0.017355
0.95223 7.68076 11.18925 0.009557 -0.012309 0.014833
2.88020 7.68054 9.74976 -0.336289 0.045426 0.033228
0.96007 7.68054 5.64686 -0.020481 0.009115 -0.110321
4.02830 7.69283 14.59722 0.008827 -0.009764 -0.033901
0.92613 13.36759 12.51164 0.025504 -0.015601 -0.030219
2.88020 13.44094 8.39306 -0.142808 0.012013 0.053624
0.96007 13.44094 7.02047 -0.049646 0.052128 -0.097330
2.88621 13.43424 13.85787 -0.032261 0.001181 0.001739
0.94658 11.47724 11.14038 0.005850 0.006041 0.006361
2.88020 11.52081 9.74976 -0.108557 -0.043584 0.012679
0.96007 11.52081 5.64686 0.058768 0.005183 0.015186
3.97902 11.55293 14.69270 0.009743 -0.016096 -0.044455
4.82135 1.83059 12.45542 -0.010442 -0.003767 0.023884
6.72047 1.92013 8.39306 0.116016 0.019614 0.008611
4.80034 1.92013 7.02047 0.004501 -0.011770 -0.015676
6.69310 2.01615 13.86787 0.026073 0.003958 0.028445
4.79751 -0.00583 11.04720 0.007287 0.008888 -0.020448
6.72047 0.00000 9.74976 0.345392 -0.051544 -0.039725
4.80034 0.00000 5.64686 0.021264 0.000502 -0.001756
7.64350 0.00758 14.62853 0.039761 0.007338 -0.041754
4.85025 5.74287 12.38226 -0.001013 -0.015724 -0.002324
6.72047 5.76040 8.39306 0.045322 -0.006798 0.019060
4.80034 5.76040 7.02047 0.002971 -0.006294 -0.062732
6.61762 5.75736 13.93656 0.007517 -0.017199 0.005544
4.79949 3.77965 11.10455 0.004203 -0.005107 0.007281
6.72047 3.84027 9.74976 -0.021195 0.000965 -0.066446
4.80034 3.84027 5.64686 0.014183 0.012042 0.005101
6.21388 3.84607 15.32177 -0.005204 -0.015231 0.015228
4.85180 9.62679 12.36484 0.012436 0.001274 -0.004503
6.72047 9.60067 8.39306 0.002117 -0.011698 0.037379
4.80034 9.60067 7.02047 0.005581 0.012899 -0.029176
6.60034 9.62209 13.93970 -0.006548 -0.002511 0.006276
4.80243 7.68230 11.06895 0.009090 -0.005570 -0.016320
6.72047 7.68054 9.74976 0.347659 0.076117 0.013241
4.80034 7.68054 5.64686 0.016137 0.000135 0.109277
6.23348 7.68666 15.28064 -0.005428 0.001765 0.019988
4.82520 13.53186 12.47591 -0.015328 -0.007036 -0.020554
6.72047 13.44094 8.39306 0.146723 0.011333 0.010869
4.80034 13.44094 7.02047 0.014578 -0.003014 -0.008529
6.70191 13.35324 13.89125 0.035302 -0.030033 0.010447
4.80043 11.59338 11.10760 0.002698 0.004428 -0.010483
6.72047 11.52081 9.74976 0.116097 -0.040617 0.072785
4.80034 11.52081 5.64686 -0.000794 -0.006278 -0.006064
6.21417 11.52749 15.34650 0.024700 0.006827 0.028012
8.63374 2.01333 12.47607 0.009331 -0.003405 0.049656
10.56074 1.92013 8.39306 -0.165004 -0.019270 -0.057420
8.64061 1.92013 7.02047 -0.022791 -0.012475 -0.106406
10.44542 1.77157 13.97115 0.087351 -0.008123 -0.020410
8.64010 -0.00204 11.17735 0.015738 0.001239 0.052607
10.56074 0.00000 9.74976 -0.427130 0.118719 0.010834
8.64061 0.00000 5.64686 -0.004906 0.005374 0.066644
9.85112 -0.01794 15.39950 0.017350 -0.009117 -0.025538
8.58756 5.76634 12.57415 0.026176 -0.018632 0.020937
10.56074 5.76040 8.39306 0.040510 -0.033896 0.022877
8.64061 5.76040 7.02047 0.030225 -0.007293 0.021717
10.66501 5.69089 13.71585 -0.025188 0.013817 0.050807
8.64230 3.90513 11.11002 -0.002541 0.001947 0.009749
10.56074 3.84027 9.74976 -0.055045 -0.071716 -0.035837
8.64061 3.84027 5.64686 -0.042989 -0.002723 0.049928
11.53681 3.71874 14.61134 0.052161 -0.012262 -0.025229
8.60480 9.59531 12.63212 -0.002024 -0.003878 -0.003037
10.56074 9.60067 8.39306 0.202022 -0.044111 0.065257
8.64061 9.60067 7.02047 0.004238 0.046276 0.073880
10.48129 9.58371 14.19301 -0.009726 0.027244 -0.028334
8.63931 7.69096 11.19732 0.004780 -0.019000 0.012944
10.56074 7.68054 9.74976 -0.682488 0.108248 0.086027
8.64061 7.68054 5.64686 0.017608 -0.007957 -0.097063
11.29606 7.54677 15.08986 -0.036309 0.024526 0.085411
8.66590 13.36770 12.51933 -0.047583 -0.008754 -0.018746
10.56074 13.44094 8.39306 -0.152079 -0.042932 -0.095717
8.64061 13.44094 7.02047 -0.030986 0.102330 -0.099940
10.54326 13.57373 13.95756 -0.014922 -0.019598 -0.066994
8.65419 11.47396 11.15045 0.023693 -0.018517 0.005877
10.56074 11.52081 9.74976 -0.405903 0.140649 -0.060839
8.64061 11.52081 5.64686 -0.009775 0.000322 0.048221
11.22079 11.62269 15.25912 0.035621 -0.041095 -0.063360
12.48246 1.91921 12.64656 -0.043505 -0.057826 0.016194
14.40101 1.92013 8.39306 0.159716 0.016192 -0.086767
12.48088 1.92013 7.02047 0.025331 -0.010536 0.064978
14.45144 1.92770 13.98578 -0.072079 -0.031156 -0.005030
12.47256 0.24913 11.02718 0.009794 -0.082387 0.006760
14.40101 0.00000 9.74976 0.321158 0.165455 0.100449
12.48088 0.00000 5.64686 -0.001238 0.002503 -0.050113
15.10355 0.02294 15.24189 -0.015999 0.030811 -0.063172
12.52321 5.59940 12.28159 -0.016376 -0.065548 -0.030774
14.40101 5.76040 8.39306 -0.035177 -0.015825 -0.003560
12.48088 5.76040 7.02047 -0.012302 0.016694 -0.009320
14.28639 5.61427 13.83087 -0.024180 0.013380 -0.002680
12.48472 3.68163 11.08514 -0.011788 -0.077245 0.035140
14.40101 3.84027 9.74976 0.082907 -0.121599 -0.063598
12.48088 3.84027 5.64686 -0.023812 0.032251 -0.041553
13.78807 3.80768 15.28204 0.006714 -0.029313 0.094053
12.50021 8.33441 13.12971 0.037082 0.015719 0.039697
14.40101 9.60067 8.39306 -0.165032 -0.050504 0.036766
12.48088 9.60067 7.02047 -0.019702 0.004682 -0.013880
14.47547 9.59986 14.19492 0.035738 0.009801 0.019657
12.48737 7.48709 10.99304 -0.012025 0.036626 0.034329
14.40101 7.68054 9.74976 0.666478 0.144842 0.001204
12.48088 7.68054 5.64686 0.063124 -0.004789 0.049050
13.71876 7.55640 15.09251 0.008522 0.025510 0.028616
12.47674 13.92375 12.57058 -0.003287 -0.040200 0.054161
14.40101 13.44094 8.39306 0.152665 -0.009213 -0.137837
12.48088 13.44094 7.02047 0.020824 -0.004591 0.098648
14.40440 13.53148 13.94585 0.005198 0.011901 -0.061015
12.48191 12.23863 10.84961 -0.005162 -0.046409 -0.044883
14.40101 11.52081 9.74976 0.367960 0.117537 -0.070336
12.48088 11.52081 5.64686 0.001602 -0.033395 -0.076164
13.70837 11.61623 15.27234 0.004110 0.011082 -0.016349
12.47613 10.95434 12.96651 -0.051007 -0.080026 0.008477
-----------------------------------------------------------------------------------
total drift: 0.025473 0.006428 0.031318
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.6665605782 eV
energy without entropy= -640.6879022942 energy(sigma->0) = -640.67367448
d Force = 0.2283635E-01[ 0.112E-01, 0.345E-01] d Energy = 0.2283643E-01-0.804E-07
d Force =-0.4893879E+02[-0.489E+02,-0.490E+02] d Ewald =-0.4893884E+02 0.492E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2491: real time 0.2492
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.022836 1 .order -0.022836 -0.034472 -0.011201
(g-gl).g = 0.197E-01 g.g = 0.209E-01 gl.gl = 0.414E-01
g(Force) = 0.209E-01 g(Stress)= 0.000E+00 ortho = 0.296E-03
gamma = 0.47545
trial = 1.63619
opt step = 2.42378 (harmonic = 2.42378) maximal distance =0.01714407
next E = -640.669256 (d E = -0.02553)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1952: real time 0.1951
FEWALD: cpu time 0.0143: real time 0.0142
ORTHCH: cpu time 0.4453: real time 0.4514
LOOP+: cpu time 26.7722: real time 26.9492
----------------------------------------- Iteration 40( 1) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2166
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.3336: real time 2.3466
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1159: real time 0.1233
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7031: real time 2.7233
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3571859E-03 (-0.7201846E-01)
number of electron 525.9999913 magnetization
augmentation part -22.6609865 magnetization
free energy = -0.640666921249E+03 energy without entropy= -0.640688657757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
POTLOK: cpu time 0.2163: real time 0.2162
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6578: real time 2.6710
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1163: real time 0.1238
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0271: real time 3.0477
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2475316E-02 (-0.2706744E-02)
number of electron 525.9999913 magnetization
augmentation part -22.6606955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9237
0.9237
free energy = -0.640669396565E+03 energy without entropy= -0.640691149104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
POTLOK: cpu time 0.2161: real time 0.2160
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6897: real time 2.7036
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1165: real time 0.1240
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.0588: real time 3.0802
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.6332732E-05 (-0.1721052E-03)
number of electron 525.9999913 magnetization
augmentation part -22.6606460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8108
0.8108 0.8108
free energy = -0.640669402898E+03 energy without entropy= -0.640690527986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
POTLOK: cpu time 0.2165: real time 0.2164
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6583: real time 2.6717
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1236
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0284: real time 3.0492
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.5275509E-04 (-0.1048797E-03)
number of electron 525.9999913 magnetization
augmentation part -22.6606735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9795
1.3675 1.2499 0.3209
free energy = -0.640669350143E+03 energy without entropy= -0.640690737976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
POTLOK: cpu time 0.2163: real time 0.2162
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6574: real time 2.6721
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1245
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.0271: real time 3.0500
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.2493095E-04 (-0.3953572E-04)
number of electron 525.9999913 magnetization
augmentation part -22.6606076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0740
2.1395 1.0356 0.8296 0.2913
free energy = -0.640669325212E+03 energy without entropy= -0.640691206808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2166
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6579: real time 2.6714
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1238
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0287: real time 3.0497
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4032263E-06 (-0.1409665E-04)
number of electron 525.9999913 magnetization
augmentation part -22.6606476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0485
2.4406 1.0407 1.0407 0.2900 0.4304
free energy = -0.640669325615E+03 energy without entropy= -0.640690620717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2167
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.9934: real time 2.0072
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 2.2396: real time 2.2536
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1181616E-06 (-0.4900496E-05)
number of electron 525.9999913 magnetization
augmentation part -22.6606476 magnetization
free energy = -0.640669325733E+03 energy without entropy= -0.640690742741E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5516 2 -88.2845 3 -87.9971 4 -88.6587 5 -88.5812
6 -88.2892 7 -88.3671 8 -88.9825 9 -88.8025 10 -88.2936
11 -87.9903 12 -88.7376 13 -88.3705 14 -88.2794 15 -88.3478
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21 -88.6591 22 -88.3517 23 -88.2941 24 -89.1561 25 -88.6215
26 -88.2990 27 -88.0047 28 -88.6992 29 -88.5086 30 -88.3462
31 -88.3363 32 -89.1362 33 -88.4673 34 -88.2632 35 -88.0050
36 -88.5084 37 -88.1852 38 -88.2973 39 -88.3081 40 -88.9425
41 -88.4973 42 -88.2839 43 -88.0225 44 -88.5210 45 -88.3614
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51 -88.0269 52 -88.5413 53 -88.2681 54 -88.3217 55 -88.4153
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61 -88.3824 62 -88.3319 63 -88.3430 64 -88.2415 65 -88.5092
66 -88.2758 67 -87.9740 68 -88.6360 69 -88.5633 70 -88.3312
71 -88.3333 72 -88.2067 73 -88.6506 74 -88.3143 75 -87.9906
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91 -87.9937 92 -88.7194 93 -88.4685 94 -88.4643 95 -88.3629
96 -88.9518 97 -88.5601 98 -88.2717 99 -88.0123 100 -88.5475
101 -88.2481 102 -88.3426 103 -88.3243 104 -88.3377 105 -88.2484
106 -88.3284 107 -88.0024 108 -88.6702 109 -88.2962 110 -88.3073
111 -88.3300 112 -88.1540 113 -89.2790 114 -88.3725 115 -88.0111
116 -89.4576 117 -88.4554 118 -88.4325 119 -88.3531 120 -89.0023
121 -88.6625 122 -88.3270 123 -88.0309 124 -88.7577 125 -88.8681
126 -88.4879 127 -88.3150 128 -88.9450 129-106.5550
E-fermi : 0.6441 XC(G=0): -5.7582 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
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235 -0.1387 2.00000
236 -0.0829 2.00000
237 -0.0247 2.00002
238 -0.0017 2.00005
239 0.0101 2.00007
240 0.0551 2.00025
241 0.0670 2.00035
242 0.0837 2.00054
243 0.1027 2.00087
244 0.1198 2.00133
245 0.1381 2.00203
246 0.1880 2.00583
247 0.2083 2.00860
248 0.2417 2.01538
249 0.3656 2.06410
250 0.3716 2.06610
251 0.3911 2.07045
252 0.4031 2.07079
253 0.4145 2.06890
254 0.4478 2.04612
255 0.4964 1.94511
256 0.4980 1.94009
257 0.5079 1.90605
258 0.5115 1.89239
259 0.5240 1.84026
260 0.5403 1.76056
261 0.5425 1.74889
262 0.5656 1.61093
263 0.5823 1.49603
264 0.5974 1.38321
265 0.7843 0.07946
266 0.7871 0.06980
267 0.8531 -0.05841
268 1.0030 -0.02928
269 1.1050 -0.00530
270 1.1648 -0.00144
271 1.2767 -0.00007
272 1.2870 -0.00005
273 1.3534 -0.00001
274 1.3842 -0.00000
275 1.3939 -0.00000
276 1.4297 -0.00000
277 1.4665 -0.00000
278 1.4936 -0.00000
279 1.5083 -0.00000
280 1.5273 -0.00000
281 1.5347 -0.00000
282 1.6153 -0.00000
283 1.6663 -0.00000
284 1.9099 -0.00000
285 1.9481 -0.00000
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287 2.0697 -0.00000
288 2.0829 -0.00000
289 2.1138 -0.00000
290 2.1769 -0.00000
291 2.2276 -0.00000
292 2.2366 -0.00000
293 2.2874 -0.00000
294 2.3044 -0.00000
295 2.3551 -0.00000
296 2.3892 -0.00000
297 2.4143 -0.00000
298 2.4710 -0.00000
299 2.5063 -0.00000
300 2.5777 -0.00000
301 2.5993 -0.00000
302 2.6404 -0.00000
303 2.6659 -0.00000
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305 2.7352 -0.00000
306 2.7480 -0.00000
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308 2.8339 -0.00000
309 2.8680 -0.00000
310 2.8755 -0.00000
311 2.8865 -0.00000
312 2.9011 -0.00000
313 2.9471 -0.00000
314 2.9649 -0.00000
315 3.0216 -0.00000
316 3.0375 -0.00000
317 3.0625 -0.00000
318 3.0803 -0.00000
319 3.0955 -0.00000
320 3.1176 -0.00000
321 3.1286 -0.00000
322 3.1442 -0.00000
323 3.1740 -0.00000
324 3.1819 -0.00000
325 3.2127 -0.00000
326 3.2401 -0.00000
327 3.2709 -0.00000
328 3.3007 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.000 0.001 -0.004 0.000 0.002
26.561 37.068 -0.003 0.000 0.002 -0.005 0.000 0.003
-0.002 -0.003 4.270 -0.000 -0.000 7.961 -0.001 -0.000
0.000 0.000 -0.000 4.271 0.000 -0.001 7.963 0.001
0.001 0.002 -0.000 0.000 4.270 -0.000 0.001 7.962
-0.004 -0.005 7.961 -0.001 -0.000 14.854 -0.001 -0.001
0.000 0.000 -0.001 7.963 0.001 -0.001 14.856 0.001
0.002 0.003 -0.000 0.001 7.962 -0.001 0.001 14.856
total augmentation occupancy for first ion, spin component: 1
5.845 -2.249 0.047 0.020 0.070 -0.012 -0.014 -0.022
-2.249 0.999 -0.002 -0.025 -0.068 -0.003 0.014 0.017
0.047 -0.002 3.311 -0.128 0.022 -0.799 0.038 -0.005
0.020 -0.025 -0.128 3.183 -0.033 0.038 -0.780 0.006
0.070 -0.068 0.022 -0.033 3.124 -0.005 0.007 -0.754
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1235
FORLOC: cpu time 0.2394: real time 0.2394
FORNL : cpu time 0.4157: real time 0.4186
STRESS: cpu time 1.2819: real time 1.2862
FORCOR: cpu time 0.4576: real time 0.4576
FORHAR: cpu time 0.2784: real time 0.2784
MIXING: cpu time 0.0089: real time 0.0089
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37503.76585 38839.09860-48001.95502 -6.24818 -102.80624 71.01897
Hartree 41100.76996 41741.68489-39884.99491 -4.70483 -60.53771 16.58607
E(xc) -1670.36420 -1671.82507 -1670.66538 -0.00762 -0.07016 -0.34866
Local -85154.47189-87223.97420 81334.86358 11.06974 163.08726 -95.14348
n-local 5047.12083 5148.41369 5019.82426 0.07762 -2.27860 12.97897
augment -575.33184 -593.48907 -577.69052 -0.02111 0.78225 -1.33674
Kinetic 3598.40313 3681.53467 3650.94673 0.09759 -0.11675 -3.76033
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.4563772 45.0953011 -6.0194755 0.2632081 -1.9399543 -0.0051943
in kB -8.6107936 14.6772298 -1.9591670 0.0856667 -0.6313996 -0.0016906
external PRESSURE = 1.3690898 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.715E+01 -.108E+02 -.136E+03 0.669E+01 0.116E+02 0.136E+03 0.420E+00 -.823E+00 0.129E+00 0.327E-02 -.298E-03 -.443E-02
-.101E+01 -.105E+01 0.148E+03 0.956E+00 0.111E+01 -.148E+03 -.597E-01 -.448E-01 -.303E+00 0.137E-02 -.161E-02 -.666E-02
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-.100E+02 -.574E+01 0.162E+03 0.103E+02 0.556E+01 -.162E+03 -.938E-01 0.179E+00 -.260E+00 0.766E-02 -.382E-02 -.593E-02
-.205E+00 -.275E+01 0.247E+03 0.213E+00 0.278E+01 -.248E+03 0.769E-02 -.223E-01 0.892E+00 0.552E-02 -.713E-02 -.324E-02
-.343E+02 -.316E+02 -.253E+03 0.350E+02 0.328E+02 0.252E+03 -.710E+00 -.120E+01 0.739E+00 0.280E-02 -.276E-02 -.377E-02
-.931E+00 -.402E+02 0.618E+02 0.859E+00 0.398E+02 -.620E+02 0.560E-01 0.328E+00 0.935E-01 0.263E-02 -.187E-02 -.136E-02
-.214E+02 0.844E+01 0.794E+02 0.220E+02 -.787E+01 -.805E+02 -.215E+00 -.455E+00 0.990E+00 0.472E-02 -.109E-02 -.507E-02
-.176E+00 0.415E+00 0.320E+03 0.179E+00 -.418E+00 -.322E+03 -.665E-02 -.287E-01 0.227E+01 0.543E-02 -.678E-03 -.195E-02
-.662E+02 -.258E+02 -.388E+03 0.674E+02 0.260E+02 0.389E+03 -.120E+01 -.232E+00 -.108E+01 0.282E-02 -.110E-02 -.334E-02
-.390E+01 0.105E+02 -.488E+03 0.377E+01 -.768E+01 0.481E+03 0.781E-01 -.289E+01 0.706E+01 0.383E-02 0.405E-02 -.108E-01
-----------------------------------------------------------------------------------------------
0.124E+02 0.239E+01 -.743E+02 -.483E-12 -.114E-12 0.853E-12 -.124E+02 -.239E+01 0.747E+02 0.334E-02 -.412E-02 -.379E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.93751 2.01791 12.49251 -0.040921 -0.008285 0.043957
2.88020 1.92013 8.39306 -0.108983 0.012223 0.036075
0.96007 1.92013 7.02047 -0.017329 -0.021923 -0.124879
2.89441 1.95942 13.83107 0.005254 0.005952 0.050313
0.95421 0.00720 11.18020 0.003189 -0.010733 0.033321
2.88020 0.00000 9.74976 -0.448931 -0.014374 -0.052318
0.96007 0.00000 5.64686 0.050699 0.006383 0.113679
1.98772 0.02258 14.75382 -0.036430 -0.009305 0.008540
0.94401 5.76430 12.57474 0.012514 -0.032825 0.030855
2.88020 5.76040 8.39306 -0.048162 -0.023728 0.048142
0.96007 5.76040 7.02047 -0.025195 -0.036234 0.022235
2.94800 5.76923 13.87395 -0.023760 -0.004179 0.012738
0.96020 3.90020 11.11200 0.006757 0.015457 -0.009039
2.88020 3.84027 9.74976 -0.009335 0.015781 -0.097085
0.96007 3.84027 5.64686 0.068022 0.023536 0.060024
3.97524 3.85224 14.67193 0.033624 -0.027901 -0.051440
0.95655 9.59370 12.59865 -0.015136 -0.002071 0.006151
2.88020 9.60067 8.39306 -0.020276 0.014092 0.069490
0.96007 9.60067 7.02047 -0.045637 0.053684 0.078811
2.97075 9.63104 13.86816 -0.003812 -0.013486 0.021233
0.95201 7.67910 11.18803 0.013908 -0.005714 0.016060
2.88020 7.68054 9.74976 -0.327750 0.042756 0.034292
0.96007 7.68054 5.64686 -0.020867 0.009150 -0.110522
4.02892 7.69288 14.59561 0.013953 -0.013506 -0.028640
0.92642 13.36540 12.51034 0.034435 0.001843 -0.062534
2.88020 13.44094 8.39306 -0.142125 0.011792 0.052570
0.96007 13.44094 7.02047 -0.049287 0.052069 -0.097490
2.88504 13.43387 13.85524 -0.021833 -0.001053 0.018194
0.94642 11.47595 11.13892 0.013112 0.000996 0.010459
2.88020 11.52081 9.74976 -0.113330 -0.043540 0.000958
0.96007 11.52081 5.64686 0.057772 0.005042 0.015722
3.97893 11.55262 14.69116 0.025692 -0.015231 -0.040506
4.82169 1.82874 12.45683 -0.020273 0.015639 0.006921
6.72047 1.92013 8.39306 0.116387 0.019506 0.007462
4.80034 1.92013 7.02047 0.004769 -0.011574 -0.016748
6.69231 2.01542 13.86879 0.045221 0.000155 0.029582
4.79774 -0.00523 11.04602 0.004718 0.003794 -0.012366
6.72047 0.00000 9.74976 0.365141 -0.049976 -0.034811
4.80034 0.00000 5.64686 0.021151 0.000342 -0.001034
7.64753 0.00625 14.62377 0.038017 0.012888 -0.031840
4.84957 5.74389 12.38172 0.001024 -0.051058 -0.003659
6.72047 5.76040 8.39306 0.044503 -0.006774 0.019004
4.80034 5.76040 7.02047 0.003343 -0.006824 -0.063591
6.61712 5.75786 13.93492 0.005192 -0.034231 0.017635
4.79958 3.77875 11.10266 0.002451 -0.001192 0.038728
6.72047 3.84027 9.74976 -0.009537 -0.001132 -0.065496
4.80034 3.84027 5.64686 0.014122 0.012238 0.006160
6.21494 3.84516 15.32181 -0.012098 -0.000002 0.011647
4.85042 9.62597 12.36390 0.019746 0.017575 0.006570
6.72047 9.60067 8.39306 0.001893 -0.011134 0.036641
4.80034 9.60067 7.02047 0.005473 0.013567 -0.029782
6.60015 9.62156 13.93782 -0.010381 -0.002191 0.018212
4.80214 7.68181 11.07145 0.011951 -0.000142 -0.055876
6.72047 7.68054 9.74976 0.332261 0.074951 0.015061
4.80034 7.68054 5.64686 0.016167 0.000448 0.110300
6.23405 7.68536 15.28039 -0.007009 0.017354 0.016301
4.82527 13.53373 12.47630 -0.028973 -0.031613 -0.052359
6.72047 13.44094 8.39306 0.146670 0.010812 0.010556
4.80034 13.44094 7.02047 0.014145 -0.002766 -0.008645
6.70106 13.35427 13.88863 0.047434 -0.054257 0.040115
4.80001 11.59244 11.10592 0.006011 0.024097 0.014915
6.72047 11.52081 9.74976 0.122646 -0.042025 0.070511
4.80034 11.52081 5.64686 -0.000398 -0.006809 -0.006108
6.21639 11.52697 15.34814 0.007131 0.016354 0.005692
8.63363 2.01560 12.47703 0.009219 -0.033145 0.064402
10.56074 1.92013 8.39306 -0.167642 -0.018776 -0.057986
8.64061 1.92013 7.02047 -0.023025 -0.011270 -0.108124
10.44716 1.77185 13.97028 0.096013 -0.009251 -0.012695
8.64178 -0.00133 11.17914 -0.001151 -0.009716 0.049340
10.56074 0.00000 9.74976 -0.444336 0.118762 -0.009298
8.64061 0.00000 5.64686 -0.004237 0.005809 0.068705
9.85669 -0.02583 15.39223 -0.001431 0.036065 -0.013828
8.58595 5.76446 12.57340 0.058911 -0.001392 0.032497
10.56074 5.76040 8.39306 0.043794 -0.033723 0.024926
8.64061 5.76040 7.02047 0.029905 -0.007622 0.021711
10.66667 5.68836 13.71671 -0.057483 0.048540 0.063234
8.64257 3.90415 11.11158 -0.009834 0.013782 -0.026116
10.56074 3.84027 9.74976 -0.041896 -0.076480 -0.017422
8.64061 3.84027 5.64686 -0.042823 -0.002785 0.050731
11.53942 3.71957 14.61611 0.024932 -0.030396 -0.042521
8.60469 9.59336 12.63073 -0.006872 -0.004936 -0.009928
10.56074 9.60067 8.39306 0.201263 -0.040569 0.066089
8.64061 9.60067 7.02047 0.004636 0.044616 0.072777
10.48116 9.58315 14.18947 -0.010869 0.016462 -0.016927
8.63916 7.68928 11.19516 0.006948 -0.020434 0.029885
10.56074 7.68054 9.74976 -0.683709 0.108112 0.078077
8.64061 7.68054 5.64686 0.018007 -0.007473 -0.096362
11.29669 7.54837 15.09261 -0.035232 0.007403 0.074100
8.66618 13.36445 12.51986 -0.068492 0.018532 -0.047188
10.56074 13.44094 8.39306 -0.153343 -0.041766 -0.093704
8.64061 13.44094 7.02047 -0.030765 0.100659 -0.100324
10.54447 13.57084 13.94977 0.000621 -0.024699 -0.069736
8.65452 11.47325 11.15093 0.019052 -0.032091 -0.009530
10.56074 11.52081 9.74976 -0.408846 0.136638 -0.068782
8.64061 11.52081 5.64686 -0.010262 0.000553 0.048792
11.21813 11.62375 15.24952 0.078583 -0.055858 -0.045904
12.48303 1.91337 12.64437 -0.057710 -0.059259 0.033037
14.40101 1.92013 8.39306 0.161590 0.016819 -0.087519
12.48088 1.92013 7.02047 0.025544 -0.009024 0.064129
14.44958 1.92917 13.98312 -0.057908 -0.037231 0.019324
12.47236 0.25087 11.02177 0.017461 -0.113199 0.043140
14.40101 0.00000 9.74976 0.332764 0.164722 0.078585
12.48088 0.00000 5.64686 -0.001373 0.001735 -0.048647
15.09894 0.01836 15.23592 -0.009117 0.057218 -0.069012
12.52249 5.60273 12.28203 0.002921 -0.158231 -0.046395
14.40101 5.76040 8.39306 -0.037656 -0.016929 -0.001600
12.48088 5.76040 7.02047 -0.012141 0.015675 -0.010006
14.28668 5.61404 13.83265 -0.028926 0.011303 -0.015837
12.48380 3.67562 11.09045 0.003027 0.009852 0.005591
14.40101 3.84027 9.74976 0.055980 -0.127070 -0.044067
12.48088 3.84027 5.64686 -0.023905 0.031399 -0.040452
13.78621 3.80790 15.28548 0.043839 -0.036530 0.088054
12.50063 8.32847 13.13042 0.046475 0.017008 0.067691
14.40101 9.60067 8.39306 -0.165038 -0.048196 0.037233
12.48088 9.60067 7.02047 -0.019634 0.002302 -0.015366
14.47517 9.59938 14.19350 0.062166 -0.008636 0.003267
12.48689 7.48727 10.99308 -0.006822 0.044144 0.009090
14.40101 7.68054 9.74976 0.660454 0.142561 -0.001726
12.48088 7.68054 5.64686 0.062925 -0.003860 0.049892
13.72295 7.55581 15.09670 -0.015021 0.042722 0.018798
12.47526 13.91790 12.56022 0.000775 0.006341 0.056553
14.40101 13.44094 8.39306 0.154289 -0.009509 -0.136357
12.48088 13.44094 7.02047 0.020679 -0.002871 0.096232
14.40270 13.52999 13.93558 -0.003130 0.014627 -0.042188
12.48246 12.23315 10.85088 -0.013673 -0.051157 -0.093832
14.40101 11.52081 9.74976 0.373309 0.112920 -0.086587
12.48088 11.52081 5.64686 0.001745 -0.033212 -0.074142
13.71147 11.61719 15.26257 -0.042167 0.011887 0.001719
12.47617 10.94646 12.96075 -0.050087 -0.094564 0.033440
-----------------------------------------------------------------------------------
total drift: 0.021615 -0.003318 0.015783
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.6693257330 eV
energy without entropy= -640.6907427406 energy(sigma->0) = -640.67646474
d Force = 0.2736495E-02[ 0.813E-04, 0.539E-02] d Energy = 0.2765155E-02-0.287E-04
d Force =-0.2353778E+02[-0.235E+02,-0.235E+02] d Ewald =-0.2353779E+02 0.521E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2490: real time 0.2490
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1961: real time 0.1960
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4457: real time 0.4515
LOOP+: cpu time 23.8604: real time 24.0212
----------------------------------------- Iteration 41( 1) ---------------------------------------
POTLOK: cpu time 0.2168: real time 0.2168
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3602: real time 2.3749
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1230
MIXING: cpu time 0.0067: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.7298: real time 2.7513
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.6477891E-02 (-0.2567899E+00)
number of electron 525.9999908 magnetization
augmentation part -22.6641801 magnetization
free energy = -0.640675803506E+03 energy without entropy= -0.640697961208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
POTLOK: cpu time 0.2164: real time 0.2163
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6302: real time 2.6439
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1160: real time 0.1230
MIXING: cpu time 0.0070: real time 0.0070
--------------------------------------------
LOOP: cpu time 2.9991: real time 3.0197
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.8143744E-02 (-0.8798643E-02)
number of electron 525.9999907 magnetization
augmentation part -22.6606989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9048
0.9048
free energy = -0.640683947250E+03 energy without entropy= -0.640705637222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
POTLOK: cpu time 0.2163: real time 0.2162
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.8423: real time 2.8555
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1232
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.2115: real time 3.2316
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.9763593E-04 (-0.3406309E-03)
number of electron 525.9999907 magnetization
augmentation part -22.6610840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1363
1.1363 1.1363
free energy = -0.640683849614E+03 energy without entropy= -0.640705231059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
POTLOK: cpu time 0.2165: real time 0.2164
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.8073: real time 2.8206
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1234
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.1770: real time 3.1974
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.8704154E-04 (-0.1164069E-03)
number of electron 525.9999907 magnetization
augmentation part -22.6611232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1124
1.4496 1.3529 0.5349
free energy = -0.640683936656E+03 energy without entropy= -0.640705770247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
POTLOK: cpu time 0.2166: real time 0.2165
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7132: real time 2.7264
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1161: real time 0.1231
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.0833: real time 3.1036
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.9143433E-04 (-0.1332903E-03)
number of electron 525.9999907 magnetization
augmentation part -22.6610894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
2.3620 0.9866 0.9866 0.3227
free energy = -0.640683845221E+03 energy without entropy= -0.640705523550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2179
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7174: real time 2.7298
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1232
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 3.0896: real time 3.1089
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.2951048E-05 (-0.5293111E-04)
number of electron 525.9999907 magnetization
augmentation part -22.6611458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0647
2.5009 1.0199 1.0199 0.4950 0.2881
free energy = -0.640683842270E+03 energy without entropy= -0.640705427626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
POTLOK: cpu time 0.2169: real time 0.2168
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.4811: real time 2.4944
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1161: real time 0.1236
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 2.8525: real time 2.8733
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2346983E-04 (-0.1273627E-04)
number of electron 525.9999907 magnetization
augmentation part -22.6611275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0931
2.5172 1.2353 1.2353 0.8944 0.3844 0.2918
free energy = -0.640683818800E+03 energy without entropy= -0.640705392901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 8) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7270: real time 1.7406
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 1.9737: real time 1.9872
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.3241803E-06 (-0.2149026E-05)
number of electron 525.9999907 magnetization
augmentation part -22.6611275 magnetization
free energy = -0.640683819125E+03 energy without entropy= -0.640705490754E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5561 2 -88.2842 3 -87.9968 4 -88.6621 5 -88.5807
6 -88.2878 7 -88.3678 8 -88.9849 9 -88.8002 10 -88.2945
11 -87.9915 12 -88.7379 13 -88.3681 14 -88.2800 15 -88.3482
16 -89.1116 17 -89.0336 18 -88.3009 19 -88.0136 20 -88.7632
21 -88.6594 22 -88.3513 23 -88.2955 24 -89.1573 25 -88.6184
26 -88.2993 27 -88.0049 28 -88.7010 29 -88.5103 30 -88.3469
31 -88.3376 32 -89.1444 33 -88.4748 34 -88.2635 35 -88.0056
36 -88.5097 37 -88.1859 38 -88.2981 39 -88.3083 40 -88.9405
41 -88.4990 42 -88.2848 43 -88.0238 44 -88.5221 45 -88.3637
46 -88.2688 47 -88.3146 48 -88.2280 49 -88.4932 50 -88.2850
51 -88.0279 52 -88.5428 53 -88.2707 54 -88.3227 55 -88.4176
56 -88.1354 57 -88.5260 58 -88.2737 59 -88.0192 60 -88.5243
61 -88.3842 62 -88.3334 63 -88.3436 64 -88.2445 65 -88.5111
66 -88.2753 67 -87.9742 68 -88.6228 69 -88.5660 70 -88.3307
71 -88.3350 72 -88.2063 73 -88.6485 74 -88.3156 75 -87.9917
76 -88.6981 77 -88.3579 78 -88.3179 79 -88.3316 80 -88.9357
81 -88.8429 82 -88.3718 83 -88.0294 84 -89.4604 85 -88.5794
86 -88.4326 87 -88.3043 88 -89.0693 89 -88.5414 90 -88.3269
91 -87.9941 92 -88.7132 93 -88.4669 94 -88.4595 95 -88.3632
96 -88.9492 97 -88.5469 98 -88.2712 99 -88.0126 100 -88.5426
101 -88.2368 102 -88.3402 103 -88.3247 104 -88.3396 105 -88.2499
106 -88.3293 107 -88.0027 108 -88.6716 109 -88.2961 110 -88.3092
111 -88.3309 112 -88.1465 113 -89.2864 114 -88.3712 115 -88.0116
116 -89.4600 117 -88.4601 118 -88.4335 119 -88.3536 120 -89.0029
121 -88.6525 122 -88.3264 123 -88.0318 124 -88.7535 125 -88.8599
126 -88.4838 127 -88.3156 128 -88.9458 129-106.5533
E-fermi : 0.6435 XC(G=0): -5.7583 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0420 2.00000
2 -21.0184 2.00000
3 -21.0138 2.00000
4 -20.9765 2.00000
5 -20.9702 2.00000
6 -11.7401 2.00000
7 -11.0670 2.00000
8 -10.8612 2.00000
9 -10.7636 2.00000
10 -10.4963 2.00000
11 -10.4905 2.00000
12 -10.4250 2.00000
13 -10.3314 2.00000
14 -10.0493 2.00000
15 -10.0262 2.00000
16 -10.0031 2.00000
17 -9.9437 2.00000
18 -9.8868 2.00000
19 -9.7515 2.00000
20 -9.5817 2.00000
21 -9.5597 2.00000
22 -9.4012 2.00000
23 -9.3728 2.00000
24 -9.3379 2.00000
25 -9.2923 2.00000
26 -9.2226 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1237
FORLOC: cpu time 0.2401: real time 0.2401
FORNL : cpu time 0.4170: real time 0.4197
STRESS: cpu time 1.2815: real time 1.2857
FORCOR: cpu time 0.4588: real time 0.4588
FORHAR: cpu time 0.2785: real time 0.2784
MIXING: cpu time 0.0094: real time 0.0094
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37532.68411 38866.09701-48031.16624 -5.82130 -102.00018 70.82091
Hartree 41126.35268 41767.53809-39910.36770 -4.84776 -60.90486 16.76225
E(xc) -1670.43537 -1671.88715 -1670.72991 -0.01122 -0.08920 -0.34878
Local -85208.95022-87277.08648 81389.17775 10.80779 162.64826 -95.14790
n-local 5047.57637 5148.58769 5019.79979 0.20588 -1.94493 12.91992
augment -575.33040 -593.50483 -577.64717 -0.03347 0.74348 -1.30796
Kinetic 3598.28012 3681.91152 3651.47244 0.02045 0.02786 -3.86025
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.1709371 45.3076354 -5.8092686 0.3203615 -1.5195818 -0.1618076
in kB -8.5178910 14.7463386 -1.8907507 0.1042685 -0.4945804 -0.0526637
external PRESSURE = 1.4458990 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
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length of vectors
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-----------------------------------------------------------------------------------------------
0.124E+02 0.248E+01 -.747E+02 -.988E-12 0.817E-13 0.853E-12 -.124E+02 -.248E+01 0.746E+02 -.748E-03 -.610E-02 0.199E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.93598 2.01983 12.49533 -0.037712 -0.014653 0.031970
2.88020 1.92013 8.39306 -0.109137 0.010730 0.035183
0.96007 1.92013 7.02047 -0.018135 -0.020937 -0.124703
2.89418 1.95891 13.83570 -0.027950 -0.025186 0.036745
0.95354 0.00743 11.18229 0.016272 0.008519 0.010197
2.88020 0.00000 9.74976 -0.466059 -0.009289 -0.052710
0.96007 0.00000 5.64686 0.053085 0.006284 0.113821
1.98046 0.02024 14.75183 -0.005512 0.007540 0.002558
0.94605 5.76089 12.57578 -0.026897 -0.004965 0.032717
2.88020 5.76040 8.39306 -0.046366 -0.023444 0.047570
0.96007 5.76040 7.02047 -0.024466 -0.036360 0.023170
2.94685 5.76876 13.87510 0.004140 -0.024181 0.014767
0.96127 3.90157 11.11025 -0.001661 -0.014112 0.006211
2.88020 3.84027 9.74976 0.005110 0.013541 -0.099897
0.96007 3.84027 5.64686 0.067314 0.022254 0.059823
3.97950 3.84957 14.66570 0.020759 0.008836 -0.033109
0.95861 9.59098 12.59625 -0.016055 0.008978 0.005088
2.88020 9.60067 8.39306 -0.019680 0.013638 0.068572
0.96007 9.60067 7.02047 -0.044802 0.052718 0.078303
2.96931 9.62867 13.86962 0.008054 -0.005409 0.008694
0.95293 7.67646 11.18783 0.008589 -0.014575 0.017740
2.88020 7.68054 9.74976 -0.324926 0.041645 0.027744
0.96007 7.68054 5.64686 -0.019860 0.008696 -0.110448
4.03092 7.69178 14.59105 0.018859 -0.018696 -0.017488
0.92977 13.36272 12.50323 0.013143 0.020629 -0.038622
2.88020 13.44094 8.39306 -0.141910 0.013752 0.053215
0.96007 13.44094 7.02047 -0.049312 0.051319 -0.097255
2.88165 13.43330 13.85341 0.008353 -0.016265 0.020969
0.94736 11.47438 11.13792 0.007036 -0.026137 -0.008877
2.88020 11.52081 9.74976 -0.110272 -0.047024 -0.012751
0.96007 11.52081 5.64686 0.055395 0.004594 0.016080
3.98103 11.55088 14.68565 0.035496 0.000938 -0.030950
4.82037 1.82770 12.45926 0.009933 0.008543 0.009073
6.72047 1.92013 8.39306 0.117157 0.018436 0.007393
4.80034 1.92013 7.02047 0.004882 -0.010324 -0.016717
6.69520 2.01449 13.87255 0.003050 0.003775 0.014487
4.79845 -0.00412 11.04342 -0.006613 0.004772 0.012666
6.72047 0.00000 9.74976 0.407113 -0.044838 -0.021383
4.80034 0.00000 5.64686 0.021193 0.000368 -0.002217
7.65605 0.00565 14.61482 0.018598 -0.009740 -0.011195
4.84876 5.74080 12.38069 0.002470 -0.012499 0.005986
6.72047 5.76040 8.39306 0.041277 -0.007096 0.017685
4.80034 5.76040 7.02047 0.003991 -0.007960 -0.063926
6.61693 5.75555 13.93432 0.009284 -0.018437 0.017350
4.79991 3.77748 11.10355 -0.004051 -0.017724 0.026898
6.72047 3.84027 9.74976 -0.011987 -0.001049 -0.061339
4.80034 3.84027 5.64686 0.013819 0.012330 0.006400
6.21526 3.84397 15.32286 -0.006286 0.007533 0.017750
4.85034 9.62641 12.36324 0.007703 0.009657 0.001408
6.72047 9.60067 8.39306 0.000820 -0.008808 0.035729
4.80034 9.60067 7.02047 0.004864 0.011688 -0.029531
6.59901 9.62068 13.93696 0.006475 0.008523 0.028283
4.80280 7.68116 11.06987 0.003403 -0.007452 -0.029798
6.72047 7.68054 9.74976 0.343314 0.070345 0.010293
4.80034 7.68054 5.64686 0.016047 0.001106 0.110310
6.23418 7.68517 15.28147 -0.006155 0.004010 0.005481
4.82285 13.53343 12.47229 0.009693 -0.017033 0.001797
6.72047 13.44094 8.39306 0.147253 0.011000 0.012266
4.80034 13.44094 7.02047 0.013363 -0.003358 -0.007552
6.70406 13.35090 13.88871 -0.013373 -0.021352 0.012801
4.79998 11.59329 11.10503 0.002799 0.004678 0.014818
6.72047 11.52081 9.74976 0.138155 -0.046438 0.068494
4.80034 11.52081 5.64686 0.000323 -0.007062 -0.008417
6.21988 11.52770 15.35076 -0.017574 -0.008876 -0.001572
8.63429 2.01568 12.48384 0.042454 -0.010443 0.026535
10.56074 1.92013 8.39306 -0.169387 -0.016631 -0.055379
8.64061 1.92013 7.02047 -0.023861 -0.011454 -0.109079
10.45772 1.77142 13.96805 0.010414 -0.034642 0.004865
8.64385 -0.00125 11.18574 -0.029695 0.000351 -0.008117
10.56074 0.00000 9.74976 -0.460987 0.114938 -0.009719
8.64061 0.00000 5.64686 -0.004927 0.006034 0.070014
9.86380 -0.03296 15.38159 0.005354 0.040369 -0.017388
8.58896 5.76190 12.57524 0.023098 0.006383 0.029123
10.56074 5.76040 8.39306 0.048875 -0.035571 0.027269
8.64061 5.76040 7.02047 0.029487 -0.006656 0.022224
10.66385 5.68929 13.72329 0.034895 0.029130 0.058649
8.64206 3.90406 11.11134 -0.002380 -0.018233 -0.011124
10.56074 3.84027 9.74976 -0.024112 -0.083372 0.002950
8.64061 3.84027 5.64686 -0.041813 -0.003593 0.050836
11.54496 3.71801 14.61861 0.012865 0.026853 -0.043150
8.60395 9.59041 12.62805 -0.020772 -0.006212 -0.006078
10.56074 9.60067 8.39306 0.194253 -0.038729 0.063032
8.64061 9.60067 7.02047 0.005290 0.043178 0.072049
10.48004 9.58385 14.18340 -0.027202 -0.048362 0.021282
8.63956 7.68535 11.19494 0.004428 -0.011987 0.028388
10.56074 7.68054 9.74976 -0.689001 0.113085 0.073734
8.64061 7.68054 5.64686 0.016483 -0.007449 -0.095063
11.29447 7.55109 15.10258 -0.023308 0.008556 0.045400
8.66061 13.36183 12.51647 -0.035145 -0.003761 -0.058399
10.56074 13.44094 8.39306 -0.158716 -0.037540 -0.092911
8.64061 13.44094 7.02047 -0.030865 0.099368 -0.101553
10.54610 13.56494 13.93363 -0.021557 -0.016579 -0.007820
8.65659 11.46956 11.15073 -0.010052 -0.020230 -0.027529
10.56074 11.52081 9.74976 -0.437008 0.111786 -0.109902
8.64061 11.52081 5.64686 -0.009421 0.000770 0.049362
11.22147 11.62028 15.23308 0.060068 -0.012994 0.002557
12.47877 1.90065 12.64438 -0.014080 -0.047786 -0.026497
14.40101 1.92013 8.39306 0.163194 0.018852 -0.085925
12.48088 1.92013 7.02047 0.026011 -0.009886 0.062768
14.44215 1.92786 13.98135 -0.039942 0.026232 0.024330
12.47362 0.24334 11.01848 0.003485 -0.077335 0.042710
14.40101 0.00000 9.74976 0.360124 0.158542 0.063175
12.48088 0.00000 5.64686 -0.001852 0.001546 -0.047860
15.09216 0.01736 15.22220 -0.010365 0.013225 -0.048989
12.52181 5.59336 12.27859 -0.030332 0.003461 0.022002
14.40101 5.76040 8.39306 -0.042543 -0.017136 0.000869
12.48088 5.76040 7.02047 -0.012014 0.016730 -0.012387
14.28456 5.61473 13.83360 -0.032238 -0.018025 0.008496
12.48286 3.66867 11.09782 0.008980 -0.047463 -0.088949
14.40101 3.84027 9.74976 0.025447 -0.133590 -0.018388
12.48088 3.84027 5.64686 -0.024616 0.030504 -0.038563
13.78758 3.80503 15.29757 0.066645 -0.009172 0.037956
12.50519 8.32223 13.13720 0.031823 -0.066620 0.048504
14.40101 9.60067 8.39306 -0.158364 -0.046579 0.035232
12.48088 9.60067 7.02047 -0.019640 0.002094 -0.015553
14.48016 9.59801 14.19194 0.048628 0.003551 0.010977
12.48569 7.49133 10.99391 0.013609 -0.043914 0.066018
14.40101 7.68054 9.74976 0.654404 0.141505 0.006415
12.48088 7.68054 5.64686 0.062854 -0.003972 0.051582
13.72710 7.55874 15.10376 -0.028804 0.004712 0.011776
12.47339 13.91086 12.55166 0.007942 -0.037357 0.010581
14.40101 13.44094 8.39306 0.158196 -0.007551 -0.135427
12.48088 13.44094 7.02047 0.020686 -0.004372 0.095802
14.40022 13.52931 13.91860 0.017440 0.004252 0.006971
12.48199 12.22160 10.84442 -0.003706 -0.029112 0.019830
14.40101 11.52081 9.74976 0.407489 0.091729 -0.118669
12.48088 11.52081 5.64686 0.001275 -0.032825 -0.073974
13.71184 11.61947 15.25003 -0.039723 0.004676 0.005348
12.47189 10.92804 12.95616 0.000397 0.014625 -0.083266
-----------------------------------------------------------------------------------
total drift: 0.022062 -0.002918 0.019827
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.6838191246 eV
energy without entropy= -640.7054907535 energy(sigma->0) = -640.69104300
d Force = 0.1442750E-01[ 0.689E-02, 0.220E-01] d Energy = 0.1449339E-01-0.659E-04
d Force =-0.2670525E+02[-0.267E+02,-0.267E+02] d Ewald =-0.2670533E+02 0.798E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2498: real time 0.2498
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.014493 1 .order -0.014428 -0.021966 -0.006889
(g-gl).g = 0.119E-01 g.g = 0.122E-01 gl.gl = 0.209E-01
g(Force) = 0.122E-01 g(Stress)= 0.000E+00 ortho = 0.103E-03
gamma = 0.57014
trial = 1.79371
opt step = 2.58351 (harmonic = 2.61334) maximal distance =0.01741485
next E = -640.685341 (d E = -0.01602)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1951: real time 0.1957
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4440: real time 0.4498
LOOP+: cpu time 26.8652: real time 27.0424
----------------------------------------- Iteration 42( 1) ---------------------------------------
POTLOK: cpu time 0.2168: real time 0.2167
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3322: real time 2.3455
DOS: cpu time 0.0005: real time 0.0006
CHARGE: cpu time 0.1159: real time 0.1235
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7015: real time 2.7225
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.8736668E-04 (-0.4982816E-01)
number of electron 525.9999899 magnetization
augmentation part -22.6621965 magnetization
free energy = -0.640683906167E+03 energy without entropy= -0.640705787740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2167
SETDIJ: cpu time 0.0287: real time 0.0286
EDDAV: cpu time 2.6490: real time 2.6629
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1235
MIXING: cpu time 0.0071: real time 0.0071
--------------------------------------------
LOOP: cpu time 3.0186: real time 3.0397
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1554142E-02 (-0.1673294E-02)
number of electron 525.9999898 magnetization
augmentation part -22.6613314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9164
0.9164
free energy = -0.640685460309E+03 energy without entropy= -0.640707069846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2169
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.8170: real time 2.8306
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1166: real time 0.1235
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.1874: real time 3.2079
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.4581336E-05 (-0.7397347E-04)
number of electron 525.9999898 magnetization
augmentation part -22.6613909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9546
0.9546 0.9546
free energy = -0.640685455728E+03 energy without entropy= -0.640707105408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
POTLOK: cpu time 0.2169: real time 0.2168
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7505: real time 2.7638
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1238
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.1206: real time 3.1414
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1361461E-04 (-0.4264914E-04)
number of electron 525.9999898 magnetization
augmentation part -22.6613600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0110
1.3464 1.3464 0.3401
free energy = -0.640685469342E+03 energy without entropy= -0.640706956773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5845: real time 2.5986
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1166: real time 0.1246
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 2.9558: real time 2.9778
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.3394664E-04 (-0.2264041E-04)
number of electron 525.9999898 magnetization
augmentation part -22.6613771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1733
2.3838 1.0112 1.0112 0.2868
free energy = -0.640685435396E+03 energy without entropy= -0.640707167851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2172
SETDIJ: cpu time 0.0287: real time 0.0286
EDDAV: cpu time 2.1172: real time 2.1308
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 2.3640: real time 2.3778
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.6335205E-05 (-0.5848198E-05)
number of electron 525.9999898 magnetization
augmentation part -22.6613771 magnetization
free energy = -0.640685441731E+03 energy without entropy= -0.640707046227E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5583 2 -88.2841 3 -87.9970 4 -88.6639 5 -88.5809
6 -88.2873 7 -88.3692 8 -88.9867 9 -88.7994 10 -88.2941
11 -87.9913 12 -88.7382 13 -88.3671 14 -88.2800 15 -88.3481
16 -89.1126 17 -89.0344 18 -88.3005 19 -88.0131 20 -88.7640
21 -88.6594 22 -88.3507 23 -88.2944 24 -89.1581 25 -88.6173
26 -88.2998 27 -88.0054 28 -88.7022 29 -88.5112 30 -88.3470
31 -88.3377 32 -89.1482 33 -88.4784 34 -88.2635 35 -88.0055
36 -88.5105 37 -88.1864 38 -88.2987 39 -88.3092 40 -88.9404
41 -88.4998 42 -88.2845 43 -88.0228 44 -88.5227 45 -88.3646
46 -88.2692 47 -88.3134 48 -88.2289 49 -88.4953 50 -88.2849
51 -88.0274 52 -88.5437 53 -88.2717 54 -88.3229 55 -88.4156
56 -88.1358 57 -88.5273 58 -88.2743 59 -88.0198 60 -88.5240
61 -88.3850 62 -88.3339 63 -88.3435 64 -88.2463 65 -88.5122
66 -88.2752 67 -87.9742 68 -88.6177 69 -88.5677 70 -88.3310
71 -88.3346 72 -88.2067 73 -88.6477 74 -88.3160 75 -87.9920
76 -88.6992 77 -88.3574 78 -88.3181 79 -88.3324 80 -88.9360
81 -88.8432 82 -88.3711 83 -88.0291 84 -89.4610 85 -88.5796
86 -88.4327 87 -88.3036 88 -89.0692 89 -88.5398 90 -88.3272
91 -87.9943 92 -88.7107 93 -88.4663 94 -88.4576 95 -88.3639
96 -88.9486 97 -88.5422 98 -88.2713 99 -88.0126 100 -88.5412
101 -88.2330 102 -88.3396 103 -88.3249 104 -88.3409 105 -88.2512
106 -88.3293 107 -88.0023 108 -88.6729 109 -88.2968 110 -88.3103
111 -88.3303 112 -88.1443 113 -89.2900 114 -88.3705 115 -88.0117
116 -89.4614 117 -88.4624 118 -88.4339 119 -88.3532 120 -89.0036
121 -88.6489 122 -88.3266 123 -88.0325 124 -88.7520 125 -88.8566
126 -88.4823 127 -88.3159 128 -88.9467 129-106.5533
E-fermi : 0.6434 XC(G=0): -5.7593 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0428 2.00000
2 -21.0188 2.00000
3 -21.0136 2.00000
4 -20.9775 2.00000
5 -20.9710 2.00000
6 -11.7426 2.00000
7 -11.0686 2.00000
8 -10.8609 2.00000
9 -10.7654 2.00000
10 -10.4983 2.00000
11 -10.4925 2.00000
12 -10.4258 2.00000
13 -10.3326 2.00000
14 -10.0514 2.00000
15 -10.0277 2.00000
16 -10.0036 2.00000
17 -9.9434 2.00000
18 -9.8882 2.00000
19 -9.7519 2.00000
20 -9.5824 2.00000
21 -9.5597 2.00000
22 -9.4028 2.00000
23 -9.3735 2.00000
24 -9.3384 2.00000
25 -9.2942 2.00000
26 -9.2231 2.00000
27 -9.1835 2.00000
28 -9.0107 2.00000
29 -9.0076 2.00000
30 -8.9941 2.00000
31 -8.9209 2.00000
32 -8.8952 2.00000
33 -8.8582 2.00000
34 -8.8139 2.00000
35 -8.7685 2.00000
36 -8.7097 2.00000
37 -8.6668 2.00000
38 -8.6478 2.00000
39 -8.5907 2.00000
40 -8.5362 2.00000
41 -8.4745 2.00000
42 -8.4445 2.00000
43 -8.4423 2.00000
44 -8.4262 2.00000
45 -8.3560 2.00000
46 -8.3421 2.00000
47 -8.2879 2.00000
48 -8.2234 2.00000
49 -8.2079 2.00000
50 -8.2040 2.00000
51 -8.1604 2.00000
52 -8.1299 2.00000
53 -7.9306 2.00000
54 -7.8905 2.00000
55 -7.8050 2.00000
56 -7.8012 2.00000
57 -7.7417 2.00000
58 -7.7017 2.00000
59 -7.6015 2.00000
60 -7.4875 2.00000
61 -7.3294 2.00000
62 -7.2954 2.00000
63 -7.2510 2.00000
64 -7.2238 2.00000
65 -7.1225 2.00000
66 -7.0758 2.00000
67 -7.0556 2.00000
68 -6.9693 2.00000
69 -6.8409 2.00000
70 -6.7989 2.00000
71 -6.6219 2.00000
72 -6.6022 2.00000
73 -6.5790 2.00000
74 -6.4718 2.00000
75 -6.4004 2.00000
76 -6.2943 2.00000
77 -6.2499 2.00000
78 -6.1969 2.00000
79 -6.1586 2.00000
80 -6.1432 2.00000
81 -6.1358 2.00000
82 -6.0335 2.00000
83 -5.9360 2.00000
84 -5.9220 2.00000
85 -5.8803 2.00000
86 -5.7895 2.00000
87 -5.7471 2.00000
88 -5.7309 2.00000
89 -5.7160 2.00000
90 -5.7045 2.00000
91 -5.6898 2.00000
92 -5.6476 2.00000
93 -5.6101 2.00000
94 -5.5685 2.00000
95 -5.5475 2.00000
96 -5.5272 2.00000
97 -5.5136 2.00000
98 -5.4492 2.00000
99 -5.3806 2.00000
100 -5.2979 2.00000
101 -5.2620 2.00000
102 -5.2523 2.00000
103 -5.2280 2.00000
104 -5.0951 2.00000
105 -4.9900 2.00000
106 -4.9202 2.00000
107 -4.7861 2.00000
108 -4.6344 2.00000
109 -4.5147 2.00000
110 -4.4977 2.00000
111 -4.4690 2.00000
112 -4.3986 2.00000
113 -4.3790 2.00000
114 -4.3428 2.00000
115 -4.3146 2.00000
116 -4.2523 2.00000
117 -4.2134 2.00000
118 -4.1971 2.00000
119 -4.0264 2.00000
120 -4.0116 2.00000
121 -3.9246 2.00000
122 -3.8453 2.00000
123 -3.8144 2.00000
124 -3.6918 2.00000
125 -3.5403 2.00000
126 -3.5073 2.00000
127 -3.4380 2.00000
128 -3.3635 2.00000
129 -3.2723 2.00000
130 -3.2619 2.00000
131 -3.2382 2.00000
132 -3.2173 2.00000
133 -3.1763 2.00000
134 -3.1496 2.00000
135 -3.1349 2.00000
136 -3.0882 2.00000
137 -3.0597 2.00000
138 -3.0461 2.00000
139 -3.0100 2.00000
140 -2.9985 2.00000
141 -2.9921 2.00000
142 -2.9592 2.00000
143 -2.9444 2.00000
144 -2.9246 2.00000
145 -2.8874 2.00000
146 -2.8527 2.00000
147 -2.8091 2.00000
148 -2.7523 2.00000
149 -2.7422 2.00000
150 -2.6902 2.00000
151 -2.6622 2.00000
152 -2.6472 2.00000
153 -2.6234 2.00000
154 -2.6154 2.00000
155 -2.6044 2.00000
156 -2.5832 2.00000
157 -2.5583 2.00000
158 -2.5483 2.00000
159 -2.4461 2.00000
160 -2.4378 2.00000
161 -2.4195 2.00000
162 -2.3933 2.00000
163 -2.3677 2.00000
164 -2.3489 2.00000
165 -2.3421 2.00000
166 -2.2780 2.00000
167 -2.2608 2.00000
168 -2.2257 2.00000
169 -2.2052 2.00000
170 -2.1823 2.00000
171 -2.1527 2.00000
172 -2.1389 2.00000
173 -2.0992 2.00000
174 -2.0858 2.00000
175 -2.0587 2.00000
176 -2.0474 2.00000
177 -2.0224 2.00000
178 -1.9856 2.00000
179 -1.9718 2.00000
180 -1.9276 2.00000
181 -1.8846 2.00000
182 -1.8512 2.00000
183 -1.8366 2.00000
184 -1.7798 2.00000
185 -1.7126 2.00000
186 -1.6709 2.00000
187 -1.6486 2.00000
188 -1.6411 2.00000
189 -1.6196 2.00000
190 -1.5680 2.00000
191 -1.5489 2.00000
192 -1.5435 2.00000
193 -1.5167 2.00000
194 -1.5095 2.00000
195 -1.4787 2.00000
196 -1.4243 2.00000
197 -1.4050 2.00000
198 -1.3895 2.00000
199 -1.3601 2.00000
200 -1.3433 2.00000
201 -1.3160 2.00000
202 -1.3013 2.00000
203 -1.2791 2.00000
204 -1.2589 2.00000
205 -1.2354 2.00000
206 -1.2099 2.00000
207 -1.1316 2.00000
208 -1.1164 2.00000
209 -1.0767 2.00000
210 -1.0337 2.00000
211 -1.0260 2.00000
212 -0.9810 2.00000
213 -0.9462 2.00000
214 -0.9372 2.00000
215 -0.8949 2.00000
216 -0.8432 2.00000
217 -0.8320 2.00000
218 -0.8078 2.00000
219 -0.7591 2.00000
220 -0.7558 2.00000
221 -0.7247 2.00000
222 -0.6918 2.00000
223 -0.5986 2.00000
224 -0.5546 2.00000
225 -0.5503 2.00000
226 -0.5273 2.00000
227 -0.4508 2.00000
228 -0.4346 2.00000
229 -0.4157 2.00000
230 -0.3119 2.00000
231 -0.2767 2.00000
232 -0.2295 2.00000
233 -0.2094 2.00000
234 -0.1444 2.00000
235 -0.1390 2.00000
236 -0.0811 2.00000
237 -0.0259 2.00002
238 -0.0059 2.00004
239 0.0090 2.00007
240 0.0545 2.00025
241 0.0658 2.00034
242 0.0788 2.00049
243 0.1017 2.00087
244 0.1171 2.00126
245 0.1363 2.00197
246 0.1851 2.00558
247 0.2055 2.00827
248 0.2399 2.01509
249 0.3653 2.06422
250 0.3725 2.06658
251 0.3897 2.07035
252 0.4024 2.07079
253 0.4137 2.06894
254 0.4474 2.04595
255 0.4962 1.94360
256 0.4978 1.93882
257 0.5074 1.90537
258 0.5104 1.89433
259 0.5234 1.84011
260 0.5391 1.76355
261 0.5421 1.74778
262 0.5650 1.61046
263 0.5811 1.50018
264 0.5970 1.38158
265 0.7837 0.07949
266 0.7859 0.07165
267 0.8569 -0.06158
268 1.0011 -0.02978
269 1.1065 -0.00507
270 1.1637 -0.00146
271 1.2795 -0.00007
272 1.2872 -0.00005
273 1.3513 -0.00001
274 1.3853 -0.00000
275 1.3937 -0.00000
276 1.4283 -0.00000
277 1.4637 -0.00000
278 1.4929 -0.00000
279 1.5086 -0.00000
280 1.5286 -0.00000
281 1.5375 -0.00000
282 1.6170 -0.00000
283 1.6707 -0.00000
284 1.9112 -0.00000
285 1.9447 -0.00000
286 2.0342 -0.00000
287 2.0662 -0.00000
288 2.0862 -0.00000
289 2.1062 -0.00000
290 2.1728 -0.00000
291 2.2336 -0.00000
292 2.2375 -0.00000
293 2.2876 -0.00000
294 2.3084 -0.00000
295 2.3543 -0.00000
296 2.3885 -0.00000
297 2.4145 -0.00000
298 2.4729 -0.00000
299 2.5011 -0.00000
300 2.5771 -0.00000
301 2.6024 -0.00000
302 2.6442 -0.00000
303 2.6709 -0.00000
304 2.7276 -0.00000
305 2.7329 -0.00000
306 2.7462 -0.00000
307 2.8103 -0.00000
308 2.8358 -0.00000
309 2.8710 -0.00000
310 2.8803 -0.00000
311 2.8886 -0.00000
312 2.9025 -0.00000
313 2.9470 -0.00000
314 2.9644 -0.00000
315 3.0187 -0.00000
316 3.0378 -0.00000
317 3.0618 -0.00000
318 3.0814 -0.00000
319 3.0963 -0.00000
320 3.1165 -0.00000
321 3.1300 -0.00000
322 3.1442 -0.00000
323 3.1739 -0.00000
324 3.1827 -0.00000
325 3.2135 -0.00000
326 3.2376 -0.00000
327 3.2686 -0.00000
328 3.3006 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.036 26.562 -0.002 0.000 0.001 -0.004 0.000 0.002
26.562 37.068 -0.003 0.000 0.002 -0.005 0.001 0.003
-0.002 -0.003 4.270 -0.000 -0.000 7.961 -0.001 -0.000
0.000 0.000 -0.000 4.270 0.000 -0.001 7.962 0.001
0.001 0.002 -0.000 0.000 4.270 -0.000 0.001 7.962
-0.004 -0.005 7.961 -0.001 -0.000 14.853 -0.001 -0.001
0.000 0.001 -0.001 7.962 0.001 -0.001 14.856 0.001
0.002 0.003 -0.000 0.001 7.962 -0.001 0.001 14.855
total augmentation occupancy for first ion, spin component: 1
5.816 -2.233 0.041 0.016 0.069 -0.010 -0.013 -0.022
-2.233 0.992 0.002 -0.022 -0.067 -0.004 0.013 0.017
0.041 0.002 3.291 -0.130 0.023 -0.793 0.038 -0.005
0.016 -0.022 -0.130 3.166 -0.033 0.039 -0.774 0.006
0.069 -0.067 0.023 -0.033 3.112 -0.005 0.007 -0.751
-0.010 -0.004 -0.793 0.039 -0.005 0.200 -0.012 0.001
-0.013 0.013 0.038 -0.774 0.007 -0.012 0.197 -0.001
-0.022 0.017 -0.005 0.006 -0.751 0.001 -0.001 0.189
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1239
FORLOC: cpu time 0.2394: real time 0.2393
FORNL : cpu time 0.4148: real time 0.4175
STRESS: cpu time 1.2812: real time 1.2851
FORCOR: cpu time 0.4575: real time 0.4574
FORHAR: cpu time 0.2786: real time 0.2786
MIXING: cpu time 0.0085: real time 0.0085
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37545.39620 38877.94936-48043.98310 -5.64110 -101.64103 70.72473
Hartree 41137.91044 41779.25849-39921.81264 -4.91293 -61.08267 16.84255
E(xc) -1670.46632 -1671.91463 -1670.75783 -0.01291 -0.09774 -0.34882
Local -85233.20984-87300.79503 81413.33107 10.70132 162.45750 -95.14642
n-local 5047.79569 5148.68340 5019.80119 0.26005 -1.79627 12.89328
augment -575.33019 -593.51122 -577.62860 -0.03927 0.72595 -1.29519
Kinetic 3598.22637 3682.09434 3651.70305 -0.01331 0.09251 -3.90022
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.0258866 45.4164969 -5.6950842 0.3418508 -1.3417577 -0.2301017
in kB -8.4706812 14.7817699 -1.8535869 0.1112627 -0.4367037 -0.0748915
external PRESSURE = 1.4858339 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.735E+01 -.111E+02 -.136E+03 0.688E+01 0.119E+02 0.136E+03 0.436E+00 -.822E+00 0.132E+00 -.227E-03 0.373E-02 -.122E-02
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-.315E+01 0.174E+02 -.106E+03 0.328E+01 -.185E+02 0.105E+03 -.166E+00 0.109E+01 0.121E+01 0.403E-04 0.333E-03 -.586E-02
-.518E+01 0.265E+01 0.154E+03 0.528E+01 -.292E+01 -.154E+03 -.142E+00 0.252E+00 -.936E-01 0.544E-03 0.244E-02 -.105E-01
-.205E+00 0.186E+01 0.241E+03 0.167E+00 -.193E+01 -.242E+03 0.240E-01 0.856E-01 0.683E+00 0.264E-02 0.549E-03 -.718E-02
-.476E+02 0.137E+02 -.238E+03 0.460E+02 -.150E+02 0.237E+03 0.155E+01 0.125E+01 0.679E+00 0.101E-02 0.229E-02 -.295E-02
-.572E+00 0.116E+02 -.267E+02 0.603E+00 -.949E+01 0.276E+02 -.189E-01 -.214E+01 -.101E+01 -.279E-03 0.530E-02 -.502E-02
-.763E+01 0.231E+00 0.587E+02 0.757E+01 -.461E+00 -.591E+02 0.804E-01 0.844E-01 0.380E+00 0.368E-03 0.845E-02 -.777E-02
-.143E+00 -.938E-01 0.316E+03 0.162E+00 0.430E-01 -.319E+03 -.457E-01 0.695E-01 0.208E+01 0.204E-02 0.112E-01 -.145E-02
-.303E+02 0.276E+01 -.333E+03 0.310E+02 -.277E+01 0.335E+03 -.668E+00 0.117E-01 -.142E+01 -.136E-02 0.524E-03 0.123E-02
-.282E+01 0.685E+02 -.157E+03 0.289E+01 -.691E+02 0.156E+03 -.478E-01 0.533E+00 0.182E+01 0.564E-03 0.666E-03 -.284E-02
-.669E+01 0.459E+01 0.158E+03 0.681E+01 -.481E+01 -.159E+03 -.281E+00 0.187E+00 0.800E-01 0.737E-03 -.115E-01 -.427E-02
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0.321E+00 0.683E+01 0.197E+01 -.108E+00 -.920E+01 -.196E+01 -.191E+00 0.229E+01 0.929E-01 0.546E-03 -.108E-02 -.734E-02
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0.603E-02 0.160E+01 0.318E+03 0.172E+00 -.163E+01 -.320E+03 -.117E+00 0.275E-01 0.173E+01 0.242E-02 -.937E-02 -.737E-03
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-.132E+01 -.401E+02 0.614E+02 0.124E+01 0.397E+02 -.616E+02 0.790E-01 0.352E+00 0.297E+00 -.420E-03 -.494E-02 0.958E-04
-.220E+02 0.821E+01 0.796E+02 0.225E+02 -.764E+01 -.806E+02 -.694E-01 -.480E+00 0.930E+00 -.108E-02 -.870E-02 0.689E-03
-.177E+00 0.405E+00 0.320E+03 0.184E+00 -.396E+00 -.322E+03 -.628E-02 -.309E-01 0.227E+01 0.506E-03 -.113E-01 -.650E-03
-.666E+02 -.270E+02 -.388E+03 0.677E+02 0.273E+02 0.389E+03 -.118E+01 -.267E+00 -.104E+01 -.289E-03 -.233E-02 -.119E-02
-.527E+01 0.902E+01 -.485E+03 0.522E+01 -.600E+01 0.478E+03 0.803E-01 -.293E+01 0.710E+01 -.607E-02 -.168E-01 0.406E-02
-----------------------------------------------------------------------------------------------
0.124E+02 0.249E+01 -.743E+02 0.142E-12 0.320E-13 0.114E-12 -.124E+02 -.248E+01 0.745E+02 -.607E-02 -.149E-01 -.208E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.93531 2.02068 12.49657 -0.036368 -0.017460 0.026878
2.88020 1.92013 8.39306 -0.109779 0.010940 0.034851
0.96007 1.92013 7.02047 -0.018493 -0.021859 -0.123934
2.89408 1.95868 13.83773 -0.042555 -0.038258 0.030856
0.95324 0.00754 11.18321 0.022065 0.017152 0.000261
2.88020 0.00000 9.74976 -0.473317 -0.007074 -0.052846
0.96007 0.00000 5.64686 0.054029 0.006085 0.112919
1.97726 0.01921 14.75095 0.009081 0.014643 -0.000033
0.94695 5.75939 12.57624 -0.043885 0.006924 0.033398
2.88020 5.76040 8.39306 -0.046356 -0.022928 0.046857
0.96007 5.76040 7.02047 -0.024349 -0.037365 0.022938
2.94635 5.76855 13.87560 0.016455 -0.033093 0.015792
0.96174 3.90217 11.10948 -0.006080 -0.026889 0.012853
2.88020 3.84027 9.74976 0.011428 0.012277 -0.101192
0.96007 3.84027 5.64686 0.066849 0.021368 0.059939
3.98138 3.84839 14.66296 0.015028 0.024900 -0.025609
0.95951 9.58978 12.59520 -0.016113 0.013637 0.004625
2.88020 9.60067 8.39306 -0.019724 0.012828 0.067900
0.96007 9.60067 7.02047 -0.044632 0.053251 0.077503
2.96868 9.62763 13.87026 0.013153 -0.001544 0.003302
0.95334 7.67529 11.18774 0.006101 -0.018561 0.018056
2.88020 7.68054 9.74976 -0.323592 0.041264 0.024613
0.96007 7.68054 5.64686 -0.019568 0.008686 -0.109350
4.03181 7.69130 14.58905 0.021054 -0.020385 -0.012797
0.93124 13.36153 12.50011 0.003533 0.028285 -0.028995
2.88020 13.44094 8.39306 -0.141952 0.014024 0.053647
0.96007 13.44094 7.02047 -0.049236 0.052329 -0.096609
2.88015 13.43305 13.85260 0.021742 -0.022482 0.022752
0.94777 11.47368 11.13748 0.004206 -0.037377 -0.016858
2.88020 11.52081 9.74976 -0.109013 -0.048240 -0.018654
0.96007 11.52081 5.64686 0.054209 0.004771 0.016288
3.98196 11.55012 14.68322 0.039468 0.007298 -0.027370
4.81979 1.82724 12.46033 0.022580 0.005227 0.009965
6.72047 1.92013 8.39306 0.117677 0.018148 0.007432
4.80034 1.92013 7.02047 0.004767 -0.012506 -0.016736
6.69647 2.01408 13.87421 -0.014771 0.005062 0.008209
4.79876 -0.00363 11.04228 -0.011414 0.005125 0.023357
6.72047 0.00000 9.74976 0.424686 -0.042585 -0.015552
4.80034 0.00000 5.64686 0.020833 0.000148 -0.003580
7.65981 0.00538 14.61088 0.010819 -0.019559 -0.002781
4.84841 5.73944 12.38024 0.003110 0.004206 0.009582
6.72047 5.76040 8.39306 0.040982 -0.006474 0.016773
4.80034 5.76040 7.02047 0.004149 -0.009193 -0.065708
6.61684 5.75453 13.93406 0.010768 -0.011839 0.017362
4.80006 3.77692 11.10395 -0.006826 -0.024673 0.021835
6.72047 3.84027 9.74976 -0.013246 -0.001204 -0.059489
4.80034 3.84027 5.64686 0.013820 0.012014 0.007793
6.21541 3.84345 15.32332 -0.003739 0.010767 0.020633
4.85031 9.62661 12.36294 0.002702 0.006252 -0.000612
6.72047 9.60067 8.39306 0.000831 -0.008559 0.035134
4.80034 9.60067 7.02047 0.004467 0.013189 -0.030395
6.59850 9.62030 13.93658 0.013902 0.012726 0.032445
4.80309 7.68088 11.06918 -0.000979 -0.010046 -0.018481
6.72047 7.68054 9.74976 0.347593 0.068346 0.008001
4.80034 7.68054 5.64686 0.016189 0.001743 0.112274
6.23424 7.68509 15.28195 -0.005705 -0.001531 0.001005
4.82179 13.53330 12.47052 0.026638 -0.010785 0.025793
6.72047 13.44094 8.39306 0.147090 0.011070 0.013181
4.80034 13.44094 7.02047 0.012875 -0.002619 -0.006464
6.70538 13.34942 13.88874 -0.039565 -0.006723 0.000464
4.79997 11.59367 11.10464 0.001151 -0.003863 0.014820
6.72047 11.52081 9.74976 0.144909 -0.048210 0.067671
4.80034 11.52081 5.64686 0.000600 -0.006752 -0.009484
6.22142 11.52802 15.35192 -0.028531 -0.019768 -0.004344
8.63458 2.01572 12.48683 0.056845 -0.000607 0.009195
10.56074 1.92013 8.39306 -0.170323 -0.015916 -0.054064
8.64061 1.92013 7.02047 -0.024071 -0.009482 -0.109019
10.46237 1.77123 13.96707 -0.027309 -0.045676 0.014013
8.64477 -0.00122 11.18865 -0.042011 0.005243 -0.031701
10.56074 0.00000 9.74976 -0.467782 0.112993 -0.010070
8.64061 0.00000 5.64686 -0.005311 0.006101 0.070534
9.86693 -0.03610 15.37690 0.008771 0.041983 -0.018852
8.59028 5.76077 12.57605 0.007350 0.009449 0.028140
10.56074 5.76040 8.39306 0.050806 -0.035979 0.028229
8.64061 5.76040 7.02047 0.029667 -0.008277 0.022432
10.66261 5.68969 13.72619 0.074308 0.020890 0.056272
8.64183 3.90402 11.11123 0.001054 -0.031843 -0.004284
10.56074 3.84027 9.74976 -0.016736 -0.086365 0.011770
8.64061 3.84027 5.64686 -0.041570 -0.003938 0.050343
11.54740 3.71733 14.61972 0.008762 0.051449 -0.042531
8.60362 9.58912 12.62687 -0.026977 -0.006911 -0.004295
10.56074 9.60067 8.39306 0.191200 -0.038126 0.061626
8.64061 9.60067 7.02047 0.005837 0.043977 0.071511
10.47955 9.58416 14.18073 -0.035311 -0.076804 0.039077
8.63974 7.68361 11.19484 0.003393 -0.008711 0.027825
10.56074 7.68054 9.74976 -0.691134 0.115171 0.071743
8.64061 7.68054 5.64686 0.015777 -0.007293 -0.093757
11.29349 7.55229 15.10698 -0.018409 0.009219 0.033039
8.65816 13.36068 12.51497 -0.021289 -0.013353 -0.063338
10.56074 13.44094 8.39306 -0.160818 -0.035253 -0.092188
8.64061 13.44094 7.02047 -0.030817 0.097210 -0.101871
10.54682 13.56234 13.92652 -0.031111 -0.013427 0.018192
8.65751 11.46793 11.15065 -0.022899 -0.015370 -0.035430
10.56074 11.52081 9.74976 -0.449641 0.100670 -0.128120
8.64061 11.52081 5.64686 -0.009352 0.000998 0.049310
11.22294 11.61875 15.22584 0.052808 0.005155 0.023960
12.47690 1.89505 12.64439 0.006719 -0.041902 -0.054510
14.40101 1.92013 8.39306 0.164315 0.020132 -0.085165
12.48088 1.92013 7.02047 0.026199 -0.010937 0.062102
14.43889 1.92729 13.98057 -0.033236 0.053493 0.026234
12.47417 0.24002 11.01703 -0.002847 -0.062242 0.042978
14.40101 0.00000 9.74976 0.372075 0.155749 0.056319
12.48088 0.00000 5.64686 -0.001736 0.001242 -0.047905
15.08918 0.01692 15.21616 -0.012102 -0.006150 -0.040752
12.52150 5.58924 12.27707 -0.044130 0.073804 0.052055
14.40101 5.76040 8.39306 -0.044908 -0.017084 0.001654
12.48088 5.76040 7.02047 -0.011988 0.017637 -0.014033
14.28362 5.61504 13.83402 -0.034067 -0.030626 0.019220
12.48245 3.66560 11.10107 0.011679 -0.072205 -0.129985
14.40101 3.84027 9.74976 0.012641 -0.136453 -0.007374
12.48088 3.84027 5.64686 -0.025098 0.029886 -0.036912
13.78819 3.80377 15.30290 0.075834 0.001471 0.018336
12.50719 8.31948 13.14019 0.026098 -0.104094 0.041203
14.40101 9.60067 8.39306 -0.155788 -0.045950 0.034211
12.48088 9.60067 7.02047 -0.019628 0.002328 -0.015951
14.48236 9.59741 14.19125 0.041876 0.008762 0.015055
12.48516 7.49312 10.99428 0.022714 -0.082377 0.090637
14.40101 7.68054 9.74976 0.651800 0.141121 0.009676
12.48088 7.68054 5.64686 0.062688 -0.003841 0.053191
13.72892 7.56003 15.10688 -0.034512 -0.011845 0.009106
12.47257 13.90775 12.54788 0.010914 -0.057224 -0.011146
14.40101 13.44094 8.39306 0.160044 -0.006987 -0.134792
12.48088 13.44094 7.02047 0.020681 -0.005066 0.095842
14.39912 13.52901 13.91112 0.027468 -0.000011 0.027198
12.48178 12.21651 10.84158 0.001293 -0.020065 0.068316
14.40101 11.52081 9.74976 0.422550 0.082319 -0.132945
12.48088 11.52081 5.64686 0.000990 -0.032377 -0.073973
13.71200 11.62047 15.24451 -0.038805 0.002045 0.006654
12.47000 10.91994 12.95414 0.024807 0.065987 -0.134316
-----------------------------------------------------------------------------------
total drift: 0.026950 -0.005203 0.009062
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.6854417308 eV
energy without entropy= -640.7070462268 energy(sigma->0) = -640.69264323
d Force = 0.1604293E-02[ 0.175E-03, 0.303E-02] d Energy = 0.1622606E-02-0.183E-04
d Force =-0.1174759E+02[-0.117E+02,-0.118E+02] d Ewald =-0.1174759E+02 0.633E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2497: real time 0.2497
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1954: real time 0.1954
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4431: real time 0.4489
LOOP+: cpu time 21.0908: real time 21.2296
----------------------------------------- Iteration 43( 1) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2175
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3611: real time 2.3746
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1236
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.7313: real time 2.7523
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2853668E-02 (-0.2531875E+00)
number of electron 525.9999948 magnetization
augmentation part -22.6627559 magnetization
free energy = -0.640688289064E+03 energy without entropy= -0.640710341436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
POTLOK: cpu time 0.2166: real time 0.2166
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6653: real time 2.6793
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1235
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0347: real time 3.0556
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.8027706E-02 (-0.8850020E-02)
number of electron 525.9999947 magnetization
augmentation part -22.6606395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9192
0.9192
free energy = -0.640696316770E+03 energy without entropy= -0.640718359378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
POTLOK: cpu time 0.2164: real time 0.2164
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7684: real time 2.7814
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1160: real time 0.1234
MIXING: cpu time 0.0074: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.1378: real time 3.1581
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.8251031E-04 (-0.3734433E-03)
number of electron 525.9999947 magnetization
augmentation part -22.6609996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
1.0766 1.0766
free energy = -0.640696234260E+03 energy without entropy= -0.640717701217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7515: real time 2.7649
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1234
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.1217: real time 3.1423
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1512578E-03 (-0.2106241E-03)
number of electron 525.9999947 magnetization
augmentation part -22.6610763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0502
1.3689 1.3689 0.4128
free energy = -0.640696385517E+03 energy without entropy= -0.640718507500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
POTLOK: cpu time 0.2169: real time 0.2168
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7197: real time 2.7339
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1168: real time 0.1239
MIXING: cpu time 0.0081: real time 0.0081
--------------------------------------------
LOOP: cpu time 3.0908: real time 3.1121
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1925029E-03 (-0.1805672E-03)
number of electron 525.9999947 magnetization
augmentation part -22.6610287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1360
2.3110 0.9664 0.9664 0.3003
free energy = -0.640696193015E+03 energy without entropy= -0.640718183535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2167
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6801: real time 2.6937
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1159: real time 0.1236
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0505: real time 3.0718
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.4633388E-05 (-0.4719292E-04)
number of electron 525.9999947 magnetization
augmentation part -22.6611233 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0549
2.4693 1.0126 1.0126 0.4942 0.2857
free energy = -0.640696188381E+03 energy without entropy= -0.640717804034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2171
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.5683: real time 2.5811
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1160: real time 0.1235
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 2.9398: real time 2.9600
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1451866E-04 (-0.1197824E-04)
number of electron 525.9999947 magnetization
augmentation part -22.6611061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0551
2.4838 1.1500 1.1500 0.8535 0.2924 0.4008
free energy = -0.640696173862E+03 energy without entropy= -0.640717910590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 8) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2174
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7622: real time 1.7755
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.0089: real time 2.0221
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.1166401E-05 (-0.2369957E-05)
number of electron 525.9999947 magnetization
augmentation part -22.6611061 magnetization
free energy = -0.640696172696E+03 energy without entropy= -0.640717995025E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5602 2 -88.2837 3 -87.9966 4 -88.6667 5 -88.5776
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1164: real time 0.1240
FORLOC: cpu time 0.2395: real time 0.2394
FORNL : cpu time 0.4143: real time 0.4163
STRESS: cpu time 1.2817: real time 1.2861
FORCOR: cpu time 0.4573: real time 0.4572
FORHAR: cpu time 0.2786: real time 0.2786
MIXING: cpu time 0.0093: real time 0.0093
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37563.82349 38900.63744-48063.67107 -6.04963 -107.93230 70.75959
Hartree 41157.44874 41800.83198-39941.86044 -5.03634 -63.36990 16.96646
E(xc) -1670.51407 -1671.97170 -1670.82338 -0.00688 -0.08187 -0.35099
Local -85271.28128-87345.17885 81453.01924 11.26340 170.75316 -95.37477
n-local 5047.55083 5148.76634 5020.11377 0.14098 -2.43940 12.91286
augment -575.25672 -593.49749 -577.66131 -0.02613 0.80317 -1.28878
Kinetic 3598.41279 3682.41983 3651.87015 -0.07899 0.47496 -3.95908
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.1644461 45.6593208 -5.3612689 0.2064010 -1.7921836 -0.3347123
in kB -8.5157784 14.8608021 -1.7449396 0.0671776 -0.5833045 -0.1089393
external PRESSURE = 1.5333614 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.123E+02 0.223E+01 -.743E+02 -.611E-12 -.174E-12 0.125E-11 -.123E+02 -.223E+01 0.741E+02 0.392E-02 0.103E-02 0.182E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.93073 2.02075 12.50139 -0.019528 -0.015800 0.010858
2.88020 1.92013 8.39306 -0.108697 0.008302 0.033239
0.96007 1.92013 7.02047 -0.018511 -0.017971 -0.124597
2.89004 1.95479 13.84445 0.001961 0.017301 -0.009286
0.95466 0.00928 11.18501 0.006108 0.031891 -0.029820
2.88020 0.00000 9.74976 -0.475939 0.000607 -0.052071
0.96007 0.00000 5.64686 0.056269 0.004822 0.114613
1.97190 0.01854 14.74926 0.014467 -0.037248 0.012363
0.94474 5.75711 12.58013 -0.042165 0.003823 0.022568
2.88020 5.76040 8.39306 -0.044959 -0.022508 0.047283
0.96007 5.76040 7.02047 -0.024086 -0.037159 0.025005
2.94686 5.76517 13.87801 -0.009514 -0.003486 -0.005246
0.96209 3.90091 11.10915 -0.014925 -0.024575 0.038304
2.88020 3.84027 9.74976 0.019718 0.007993 -0.093635
0.96007 3.84027 5.64686 0.065164 0.019888 0.059398
3.98636 3.84837 14.65536 -0.002294 -0.020032 -0.002325
0.95980 9.58869 12.59358 0.018038 -0.006607 0.007242
2.88020 9.60067 8.39306 -0.017597 0.012378 0.067507
0.96007 9.60067 7.02047 -0.043147 0.050241 0.078806
2.96865 9.62547 13.87180 0.015754 0.002645 -0.012314
0.95468 7.67137 11.18920 -0.005145 -0.006394 0.010187
2.88020 7.68054 9.74976 -0.329268 0.037713 0.021136
0.96007 7.68054 5.64686 -0.017942 0.008141 -0.111151
4.03542 7.68852 14.58401 0.006689 -0.014828 -0.007043
0.93441 13.36180 12.49145 0.006549 -0.003652 0.007971
2.88020 13.44094 8.39306 -0.142636 0.014810 0.054414
0.96007 13.44094 7.02047 -0.048855 0.050584 -0.096392
2.87922 13.43053 13.85309 0.009123 0.005468 0.005211
0.94895 11.46897 11.13511 -0.007174 -0.007052 -0.012966
2.88020 11.52081 9.74976 -0.096748 -0.053762 -0.030362
0.96007 11.52081 5.64686 0.051213 0.003779 0.015243
3.98731 11.54931 14.67606 0.012190 -0.009511 -0.018139
4.82071 1.82682 12.46329 -0.005035 -0.015083 0.031921
6.72047 1.92013 8.39306 0.116394 0.016279 0.005870
4.80034 1.92013 7.02047 0.005361 -0.009094 -0.016797
6.69760 2.01374 13.87815 0.006298 -0.002625 -0.003401
4.79834 -0.00223 11.04217 -0.002270 -0.008515 0.032336
6.72047 0.00000 9.74976 0.421100 -0.035158 -0.010544
4.80034 0.00000 5.64686 0.020934 0.000029 -0.004432
7.66803 0.00311 14.60302 -0.024407 -0.015615 0.006958
4.84801 5.73719 12.38023 0.014299 0.025275 0.005572
6.72047 5.76040 8.39306 0.039286 -0.006035 0.016638
4.80034 5.76040 7.02047 0.004954 -0.009956 -0.065302
6.61764 5.75150 13.93511 0.010388 0.010550 0.011688
4.79972 3.77361 11.10668 -0.004376 -0.006570 -0.003684
6.72047 3.84027 9.74976 -0.025279 -0.006088 -0.049187
4.80034 3.84027 5.64686 0.013361 0.011796 0.007341
6.21535 3.84341 15.32608 0.004621 0.003950 0.026857
4.85048 9.62756 12.36233 0.006286 -0.026122 0.005723
6.72047 9.60067 8.39306 -0.000475 -0.007262 0.033931
4.80034 9.60067 7.02047 0.003833 0.009864 -0.030267
6.59879 9.62070 13.93877 0.004251 0.001917 0.007199
4.80357 7.67942 11.06617 -0.006136 -0.000611 0.025708
6.72047 7.68054 9.74976 0.369503 0.060680 0.008950
4.80034 7.68054 5.64686 0.015696 0.001792 0.112237
6.23384 7.68479 15.28297 0.007862 -0.016183 -0.003931
4.82213 13.53208 12.46943 0.012695 0.020786 0.040702
6.72047 13.44094 8.39306 0.147947 0.010540 0.013948
4.80034 13.44094 7.02047 0.012324 -0.002920 -0.004517
6.70436 13.34595 13.88884 -0.016409 0.014081 -0.013591
4.80005 11.59405 11.10522 0.001417 -0.011875 0.001257
6.72047 11.52081 9.74976 0.135503 -0.053246 0.053732
4.80034 11.52081 5.64686 0.001227 -0.008212 -0.011342
6.22182 11.52686 15.35376 -0.016728 -0.013598 0.004545
8.64026 2.01573 12.49346 0.011310 0.001789 -0.027052
10.56074 1.92013 8.39306 -0.171780 -0.015550 -0.054550
8.64061 1.92013 7.02047 -0.023745 -0.009343 -0.111273
10.46890 1.76674 13.96643 -0.006696 0.040009 -0.000307
8.64274 -0.00068 11.19141 -0.024641 0.017161 -0.056570
10.56074 0.00000 9.74976 -0.482289 0.108831 -0.002567
8.64061 0.00000 5.64686 -0.006596 0.005502 0.073169
9.87377 -0.03838 15.36615 0.000687 -0.015857 0.012765
8.59351 5.75944 12.58016 0.020454 -0.021156 0.022698
10.56074 5.76040 8.39306 0.054467 -0.035493 0.030824
8.64061 5.76040 7.02047 0.029283 -0.008606 0.023768
10.66692 5.69236 13.73687 0.008378 0.032665 0.016364
8.64149 3.90107 11.11064 0.015315 -0.013646 0.032464
10.56074 3.84027 9.74976 -0.027374 -0.093117 -0.000534
8.64061 3.84027 5.64686 -0.039612 -0.004638 0.050325
11.55290 3.72065 14.61801 0.049842 -0.016464 -0.004667
8.60055 9.58598 12.62421 -0.021144 0.000466 0.012436
10.56074 9.60067 8.39306 0.191589 -0.035486 0.064562
8.64061 9.60067 7.02047 0.005540 0.040623 0.071881
10.47542 9.57782 14.17909 0.018272 -0.020819 0.021816
8.64039 7.67948 11.19717 -0.006850 -0.002112 0.000616
10.56074 7.68054 9.74976 -0.652300 0.112206 0.111975
8.64061 7.68054 5.64686 0.014235 -0.006796 -0.093874
11.28994 7.55543 15.11845 0.003748 -0.002168 0.046438
8.65151 13.35725 12.50637 0.000987 -0.021825 -0.019785
10.56074 13.44094 8.39306 -0.165075 -0.030856 -0.089276
8.64061 13.44094 7.02047 -0.030228 0.095678 -0.102792
10.54540 13.55611 13.91442 -0.039170 -0.003881 0.042468
8.65721 11.46340 11.14728 -0.026740 -0.014589 -0.030463
10.56074 11.52081 9.74976 -0.464095 0.086009 -0.162476
8.64061 11.52081 5.64686 -0.008516 0.000942 0.047989
11.23055 11.61627 15.21401 0.002246 -0.007541 -0.003710
12.47388 1.88045 12.63948 0.026552 0.003736 -0.067133
14.40101 1.92013 8.39306 0.164517 0.018937 -0.085356
12.48088 1.92013 7.02047 0.026373 -0.007813 0.058739
14.42957 1.93100 13.98143 -0.017273 0.056232 -0.004345
12.47498 0.22800 11.01810 -0.008720 -0.023436 -0.018719
14.40101 0.00000 9.74976 0.393235 0.149720 0.055119
12.48088 0.00000 5.64686 -0.002017 -0.000181 -0.045331
15.08232 0.01552 15.20080 0.008767 -0.006405 -0.013393
12.51694 5.58793 12.27884 -0.018578 -0.112508 0.006066
14.40101 5.76040 8.39306 -0.049494 -0.016616 0.003330
12.48088 5.76040 7.02047 -0.011785 0.016723 -0.016400
14.27874 5.61286 13.83657 -0.020648 -0.034999 0.036299
12.48270 3.65317 11.09562 -0.001619 0.049552 -0.009615
14.40101 3.84027 9.74976 0.029238 -0.140023 -0.017614
12.48088 3.84027 5.64686 -0.025254 0.028449 -0.034559
13.79620 3.80145 15.31484 0.018123 0.037775 0.003457
12.51343 8.30478 13.14968 -0.002308 -0.016371 0.040720
14.40101 9.60067 8.39306 -0.157710 -0.042751 0.037229
12.48088 9.60067 7.02047 -0.020158 -0.001110 -0.017926
14.49038 9.59703 14.19128 -0.049709 0.021014 0.023180
12.48618 7.48914 11.00317 0.001293 -0.041227 -0.033553
14.40101 7.68054 9.74976 0.634115 0.129877 0.046369
12.48088 7.68054 5.64686 0.062737 -0.002914 0.054734
13.72934 7.56146 15.11371 0.002651 -0.025049 0.026875
12.47198 13.89660 12.53959 0.004217 -0.066882 0.027912
14.40101 13.44094 8.39306 0.164193 -0.005193 -0.130742
12.48088 13.44094 7.02047 0.020676 -0.004620 0.092737
14.39949 13.52843 13.89912 0.022284 -0.035076 0.035541
12.48149 12.20488 10.84224 0.010568 0.043850 -0.031875
14.40101 11.52081 9.74976 0.440807 0.070235 -0.160445
12.48088 11.52081 5.64686 0.001329 -0.032757 -0.072489
13.70881 11.62259 15.23444 -0.004918 -0.014990 -0.029560
12.46860 10.91022 12.93813 0.040482 -0.089691 0.055962
-----------------------------------------------------------------------------------
total drift: 0.022013 0.001759 0.019650
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.6961726961 eV
energy without entropy= -640.7179950255 energy(sigma->0) = -640.70344681
d Force = 0.1064495E-01[ 0.197E-02, 0.193E-01] d Energy = 0.1073097E-01-0.860E-04
d Force =-0.2142746E+02[-0.214E+02,-0.215E+02] d Ewald =-0.2142738E+02-0.799E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2497: real time 0.2496
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.010731 1 .order -0.010645 -0.019324 -0.001966
(g-gl).g = 0.995E-02 g.g = 0.102E-01 gl.gl = 0.122E-01
g(Force) = 0.102E-01 g(Stress)= 0.000E+00 ortho = 0.222E-03
gamma = 0.81624
trial = 1.86971
opt step = 2.07465 (harmonic = 2.08141) maximal distance =0.01325007
next E = -640.696281 (d E = -0.01084)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1952: real time 0.1951
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4445: real time 0.4503
LOOP+: cpu time 26.8606: real time 27.0388
----------------------------------------- Iteration 44( 1) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2179
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3537: real time 2.3674
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1226
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7244: real time 2.7445
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1661609E-04 (-0.3061521E-02)
number of electron 525.9999954 magnetization
augmentation part -22.6609550 magnetization
free energy = -0.640696190479E+03 energy without entropy= -0.640718050596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2179
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6928: real time 2.7064
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1158: real time 0.1240
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0630: real time 3.0847
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1093117E-03 (-0.1156635E-03)
number of electron 525.9999954 magnetization
augmentation part -22.6611106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8838
0.8838
free energy = -0.640696299790E+03 energy without entropy= -0.640718023857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3174: real time 2.3309
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1161: real time 0.1229
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 2.6874: real time 2.7076
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9193005E-05 (-0.1569173E-04)
number of electron 525.9999954 magnetization
augmentation part -22.6610988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6585
0.9190 0.3981
free energy = -0.640696308983E+03 energy without entropy= -0.640718181150E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2170
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.9049: real time 1.9185
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1227
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 2.2749: real time 2.2955
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1516408E-04 (-0.6857935E-05)
number of electron 525.9999954 magnetization
augmentation part -22.6610741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
1.8560 1.1127 0.2949
free energy = -0.640696293819E+03 energy without entropy= -0.640718058720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.6734: real time 1.6879
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 1.9205: real time 1.9348
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1944478E-05 (-0.1277803E-05)
number of electron 525.9999954 magnetization
augmentation part -22.6610741 magnetization
free energy = -0.640696295764E+03 energy without entropy= -0.640718078889E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5605 2 -88.2837 3 -87.9967 4 -88.6671 5 -88.5773
6 -88.2861 7 -88.3681 8 -88.9861 9 -88.7985 10 -88.2959
11 -87.9930 12 -88.7375 13 -88.3667 14 -88.2831 15 -88.3489
16 -89.1159 17 -89.0341 18 -88.3005 19 -88.0140 20 -88.7625
21 -88.6582 22 -88.3496 23 -88.2954 24 -89.1581 25 -88.6157
26 -88.3004 27 -88.0045 28 -88.7028 29 -88.5122 30 -88.3489
31 -88.3372 32 -89.1530 33 -88.4860 34 -88.2634 35 -88.0054
36 -88.5129 37 -88.1876 38 -88.2977 39 -88.3077 40 -88.9426
41 -88.5046 42 -88.2860 43 -88.0249 44 -88.5244 45 -88.3687
46 -88.2726 47 -88.3158 48 -88.2302 49 -88.4977 50 -88.2857
51 -88.0280 52 -88.5458 53 -88.2739 54 -88.3230 55 -88.4186
56 -88.1356 57 -88.5266 58 -88.2755 59 -88.0197 60 -88.5243
61 -88.3879 62 -88.3347 63 -88.3426 64 -88.2477 65 -88.5120
66 -88.2734 67 -87.9749 68 -88.6092 69 -88.5682 70 -88.3301
71 -88.3359 72 -88.2057 73 -88.6494 74 -88.3172 75 -87.9936
76 -88.6991 77 -88.3581 78 -88.3159 79 -88.3329 80 -88.9442
81 -88.8439 82 -88.3705 83 -88.0294 84 -89.4607 85 -88.5782
86 -88.4365 87 -88.3045 88 -89.0668 89 -88.5373 90 -88.3259
91 -87.9943 92 -88.7095 93 -88.4656 94 -88.4575 95 -88.3630
96 -88.9460 97 -88.5267 98 -88.2701 99 -88.0129 100 -88.5348
101 -88.2176 102 -88.3365 103 -88.3253 104 -88.3469 105 -88.2524
106 -88.3307 107 -88.0036 108 -88.6730 109 -88.3058 110 -88.3113
111 -88.3318 112 -88.1336 113 -89.2901 114 -88.3711 115 -88.0116
116 -89.4626 117 -88.4614 118 -88.4375 119 -88.3546 120 -88.9980
121 -88.6341 122 -88.3244 123 -88.0324 124 -88.7475 125 -88.8495
126 -88.4813 127 -88.3164 128 -88.9443 129-106.5547
E-fermi : 0.6429 XC(G=0): -5.7601 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0436 2.00000
2 -21.0179 2.00000
3 -21.0174 2.00000
4 -20.9774 2.00000
5 -20.9717 2.00000
6 -11.7362 2.00000
7 -11.0716 2.00000
8 -10.8695 2.00000
9 -10.7643 2.00000
10 -10.5003 2.00000
11 -10.4953 2.00000
12 -10.4320 2.00000
13 -10.3331 2.00000
14 -10.0541 2.00000
15 -10.0301 2.00000
16 -10.0024 2.00000
17 -9.9439 2.00000
18 -9.8881 2.00000
19 -9.7509 2.00000
20 -9.5823 2.00000
21 -9.5643 2.00000
22 -9.4025 2.00000
23 -9.3767 2.00000
24 -9.3415 2.00000
25 -9.2974 2.00000
26 -9.2230 2.00000
27 -9.1816 2.00000
28 -9.0112 2.00000
29 -9.0090 2.00000
30 -8.9973 2.00000
31 -8.9202 2.00000
32 -8.8938 2.00000
33 -8.8617 2.00000
34 -8.8142 2.00000
35 -8.7689 2.00000
36 -8.7107 2.00000
37 -8.6683 2.00000
38 -8.6529 2.00000
39 -8.5909 2.00000
40 -8.5374 2.00000
41 -8.4740 2.00000
42 -8.4444 2.00000
43 -8.4416 2.00000
44 -8.4267 2.00000
45 -8.3568 2.00000
46 -8.3439 2.00000
47 -8.2895 2.00000
48 -8.2240 2.00000
49 -8.2081 2.00000
50 -8.2017 2.00000
51 -8.1604 2.00000
52 -8.1317 2.00000
53 -7.9332 2.00000
54 -7.8933 2.00000
55 -7.8055 2.00000
56 -7.8019 2.00000
57 -7.7425 2.00000
58 -7.7004 2.00000
59 -7.6039 2.00000
60 -7.4909 2.00000
61 -7.3342 2.00000
62 -7.2948 2.00000
63 -7.2507 2.00000
64 -7.2233 2.00000
65 -7.1206 2.00000
66 -7.0753 2.00000
67 -7.0555 2.00000
68 -6.9696 2.00000
69 -6.8410 2.00000
70 -6.7987 2.00000
71 -6.6233 2.00000
72 -6.6030 2.00000
73 -6.5814 2.00000
74 -6.4726 2.00000
75 -6.3992 2.00000
76 -6.2928 2.00000
77 -6.2518 2.00000
78 -6.1987 2.00000
79 -6.1584 2.00000
80 -6.1470 2.00000
81 -6.1325 2.00000
82 -6.0349 2.00000
83 -5.9364 2.00000
84 -5.9247 2.00000
85 -5.8833 2.00000
86 -5.7897 2.00000
87 -5.7475 2.00000
88 -5.7303 2.00000
89 -5.7151 2.00000
90 -5.7048 2.00000
91 -5.6905 2.00000
92 -5.6465 2.00000
93 -5.6114 2.00000
94 -5.5681 2.00000
95 -5.5480 2.00000
96 -5.5273 2.00000
97 -5.5144 2.00000
98 -5.4472 2.00000
99 -5.3817 2.00000
100 -5.3000 2.00000
101 -5.2617 2.00000
102 -5.2522 2.00000
103 -5.2277 2.00000
104 -5.0954 2.00000
105 -4.9905 2.00000
106 -4.9216 2.00000
107 -4.7857 2.00000
108 -4.6333 2.00000
109 -4.5151 2.00000
110 -4.4986 2.00000
111 -4.4706 2.00000
112 -4.3983 2.00000
113 -4.3782 2.00000
114 -4.3423 2.00000
115 -4.3146 2.00000
116 -4.2553 2.00000
117 -4.2133 2.00000
118 -4.1987 2.00000
119 -4.0259 2.00000
120 -4.0115 2.00000
121 -3.9218 2.00000
122 -3.8468 2.00000
123 -3.8156 2.00000
124 -3.6928 2.00000
125 -3.5398 2.00000
126 -3.5097 2.00000
127 -3.4399 2.00000
128 -3.3671 2.00000
129 -3.2720 2.00000
130 -3.2643 2.00000
131 -3.2373 2.00000
132 -3.2186 2.00000
133 -3.1765 2.00000
134 -3.1525 2.00000
135 -3.1360 2.00000
136 -3.0883 2.00000
137 -3.0645 2.00000
138 -3.0455 2.00000
139 -3.0101 2.00000
140 -2.9986 2.00000
141 -2.9936 2.00000
142 -2.9594 2.00000
143 -2.9440 2.00000
144 -2.9221 2.00000
145 -2.8868 2.00000
146 -2.8518 2.00000
147 -2.8105 2.00000
148 -2.7528 2.00000
149 -2.7422 2.00000
150 -2.6887 2.00000
151 -2.6640 2.00000
152 -2.6472 2.00000
153 -2.6241 2.00000
154 -2.6162 2.00000
155 -2.6018 2.00000
156 -2.5849 2.00000
157 -2.5585 2.00000
158 -2.5482 2.00000
159 -2.4452 2.00000
160 -2.4381 2.00000
161 -2.4182 2.00000
162 -2.3939 2.00000
163 -2.3694 2.00000
164 -2.3484 2.00000
165 -2.3423 2.00000
166 -2.2804 2.00000
167 -2.2626 2.00000
168 -2.2274 2.00000
169 -2.2067 2.00000
170 -2.1826 2.00000
171 -2.1535 2.00000
172 -2.1385 2.00000
173 -2.0977 2.00000
174 -2.0874 2.00000
175 -2.0589 2.00000
176 -2.0472 2.00000
177 -2.0228 2.00000
178 -1.9846 2.00000
179 -1.9703 2.00000
180 -1.9279 2.00000
181 -1.8856 2.00000
182 -1.8526 2.00000
183 -1.8369 2.00000
184 -1.7829 2.00000
185 -1.7098 2.00000
186 -1.6682 2.00000
187 -1.6514 2.00000
188 -1.6432 2.00000
189 -1.6209 2.00000
190 -1.5702 2.00000
191 -1.5501 2.00000
192 -1.5448 2.00000
193 -1.5176 2.00000
194 -1.5084 2.00000
195 -1.4803 2.00000
196 -1.4220 2.00000
197 -1.4044 2.00000
198 -1.3897 2.00000
199 -1.3606 2.00000
200 -1.3456 2.00000
201 -1.3171 2.00000
202 -1.3020 2.00000
203 -1.2797 2.00000
204 -1.2589 2.00000
205 -1.2379 2.00000
206 -1.2076 2.00000
207 -1.1278 2.00000
208 -1.1156 2.00000
209 -1.0746 2.00000
210 -1.0348 2.00000
211 -1.0242 2.00000
212 -0.9790 2.00000
213 -0.9458 2.00000
214 -0.9368 2.00000
215 -0.8966 2.00000
216 -0.8431 2.00000
217 -0.8296 2.00000
218 -0.8083 2.00000
219 -0.7571 2.00000
220 -0.7533 2.00000
221 -0.7235 2.00000
222 -0.6852 2.00000
223 -0.6003 2.00000
224 -0.5553 2.00000
225 -0.5502 2.00000
226 -0.5277 2.00000
227 -0.4485 2.00000
228 -0.4347 2.00000
229 -0.4155 2.00000
230 -0.3171 2.00000
231 -0.2778 2.00000
232 -0.2307 2.00000
233 -0.2090 2.00000
234 -0.1457 2.00000
235 -0.1396 2.00000
236 -0.0812 2.00000
237 -0.0254 2.00002
238 -0.0093 2.00004
239 0.0088 2.00007
240 0.0541 2.00025
241 0.0645 2.00034
242 0.0756 2.00045
243 0.1004 2.00085
244 0.1152 2.00122
245 0.1365 2.00201
246 0.1821 2.00531
247 0.2050 2.00827
248 0.2382 2.01483
249 0.3656 2.06453
250 0.3730 2.06690
251 0.3887 2.07030
252 0.4022 2.07077
253 0.4130 2.06898
254 0.4454 2.04750
255 0.4961 1.94231
256 0.4971 1.93919
257 0.5075 1.90301
258 0.5096 1.89496
259 0.5232 1.83863
260 0.5381 1.76552
261 0.5420 1.74464
262 0.5641 1.61278
263 0.5799 1.50451
264 0.5965 1.38067
265 0.7831 0.07932
266 0.7853 0.07203
267 0.8626 -0.06516
268 1.0032 -0.02874
269 1.1091 -0.00476
270 1.1632 -0.00145
271 1.2851 -0.00005
272 1.2887 -0.00005
273 1.3505 -0.00001
274 1.3866 -0.00000
275 1.3933 -0.00000
276 1.4279 -0.00000
277 1.4611 -0.00000
278 1.4930 -0.00000
279 1.5085 -0.00000
280 1.5306 -0.00000
281 1.5409 -0.00000
282 1.6197 -0.00000
283 1.6747 -0.00000
284 1.9116 -0.00000
285 1.9460 -0.00000
286 2.0347 -0.00000
287 2.0664 -0.00000
288 2.0901 -0.00000
289 2.1028 -0.00000
290 2.1697 -0.00000
291 2.2340 -0.00000
292 2.2380 -0.00000
293 2.2860 -0.00000
294 2.3096 -0.00000
295 2.3528 -0.00000
296 2.3877 -0.00000
297 2.4144 -0.00000
298 2.4727 -0.00000
299 2.5033 -0.00000
300 2.5774 -0.00000
301 2.6038 -0.00000
302 2.6469 -0.00000
303 2.6709 -0.00000
304 2.7246 -0.00000
305 2.7322 -0.00000
306 2.7444 -0.00000
307 2.8109 -0.00000
308 2.8369 -0.00000
309 2.8693 -0.00000
310 2.8794 -0.00000
311 2.8899 -0.00000
312 2.9036 -0.00000
313 2.9464 -0.00000
314 2.9619 -0.00000
315 3.0166 -0.00000
316 3.0376 -0.00000
317 3.0616 -0.00000
318 3.0821 -0.00000
319 3.0968 -0.00000
320 3.1158 -0.00000
321 3.1304 -0.00000
322 3.1449 -0.00000
323 3.1748 -0.00000
324 3.1822 -0.00000
325 3.2149 -0.00000
326 3.2366 -0.00000
327 3.2681 -0.00000
328 3.3004 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.000 0.001 -0.004 0.001 0.002
26.561 37.068 -0.003 0.000 0.002 -0.005 0.001 0.003
-0.002 -0.003 4.269 -0.000 -0.000 7.960 -0.001 -0.000
0.000 0.000 -0.000 4.270 0.000 -0.001 7.962 0.001
0.001 0.002 -0.000 0.000 4.270 -0.000 0.001 7.962
-0.004 -0.005 7.960 -0.001 -0.000 14.853 -0.001 -0.001
0.001 0.001 -0.001 7.962 0.001 -0.001 14.855 0.001
0.002 0.003 -0.000 0.001 7.962 -0.001 0.001 14.855
total augmentation occupancy for first ion, spin component: 1
5.800 -2.224 0.037 0.012 0.070 -0.009 -0.012 -0.022
-2.224 0.989 0.005 -0.019 -0.069 -0.005 0.012 0.017
0.037 0.005 3.278 -0.128 0.021 -0.789 0.038 -0.004
0.012 -0.019 -0.128 3.158 -0.035 0.038 -0.772 0.007
0.070 -0.069 0.021 -0.035 3.105 -0.004 0.007 -0.749
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-0.022 0.017 -0.004 0.007 -0.749 0.001 -0.002 0.188
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1158: real time 0.1234
FORLOC: cpu time 0.2393: real time 0.2393
FORNL : cpu time 0.4166: real time 0.4191
STRESS: cpu time 1.2806: real time 1.2843
FORCOR: cpu time 0.4575: real time 0.4574
FORHAR: cpu time 0.2789: real time 0.2789
MIXING: cpu time 0.0084: real time 0.0084
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37565.83561 38903.11358-48065.81580 -6.09296 -108.61692 70.76410
Hartree 41159.70430 41803.35571-39944.17400 -5.04962 -63.62269 16.96979
E(xc) -1670.51883 -1671.97786 -1670.83049 -0.00620 -0.08001 -0.35126
Local -85275.55672-87350.20243 81457.47289 11.32491 171.66351 -95.39008
n-local 5047.53074 5148.78636 5020.15657 0.12731 -2.51137 12.91696
augment -575.24843 -593.49608 -577.66633 -0.02463 0.81126 -1.28814
Kinetic 3598.43529 3682.46373 3651.88933 -0.08573 0.51852 -3.96320
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.1662573 45.6947952 -5.3160378 0.1930802 -1.8377058 -0.3418277
in kB -8.5163679 14.8723480 -1.7302182 0.0628421 -0.5981206 -0.1112551
external PRESSURE = 1.5419207 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.530E+01 0.123E+02 -.484E+03 0.524E+01 -.954E+01 0.477E+03 0.100E+00 -.284E+01 0.717E+01 -.113E-02 0.489E-02 -.638E-02
-----------------------------------------------------------------------------------------------
0.123E+02 0.216E+01 -.741E+02 -.100E-11 0.533E-13 -.455E-12 -.122E+02 -.216E+01 0.741E+02 -.154E-02 0.464E-02 -.307E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.93023 2.02076 12.50192 -0.017689 -0.015771 0.009213
2.88020 1.92013 8.39306 -0.109033 0.007978 0.033086
0.96007 1.92013 7.02047 -0.018603 -0.017051 -0.124431
2.88960 1.95436 13.84519 0.006541 0.023308 -0.013316
0.95482 0.00948 11.18521 0.004302 0.033327 -0.033156
2.88020 0.00000 9.74976 -0.476083 0.001486 -0.051947
0.96007 0.00000 5.64686 0.056383 0.004747 0.114738
1.97131 0.01847 14.74907 0.014933 -0.042518 0.013711
0.94449 5.75686 12.58056 -0.041563 0.003594 0.021546
2.88020 5.76040 8.39306 -0.045329 -0.022252 0.047217
0.96007 5.76040 7.02047 -0.024158 -0.037599 0.025452
2.94691 5.76480 13.87827 -0.011978 -0.000524 -0.007391
0.96213 3.90077 11.10911 -0.015908 -0.024384 0.041068
2.88020 3.84027 9.74976 0.020637 0.007493 -0.092911
0.96007 3.84027 5.64686 0.064839 0.019703 0.058972
3.98691 3.84837 14.65452 -0.004180 -0.024761 0.000319
0.95983 9.58857 12.59340 0.021810 -0.008785 0.007488
2.88020 9.60067 8.39306 -0.017758 0.012192 0.067427
0.96007 9.60067 7.02047 -0.043066 0.050100 0.078919
2.96864 9.62523 13.87197 0.016044 0.003624 -0.014240
0.95482 7.67094 11.18936 -0.006301 -0.005048 0.009314
2.88020 7.68054 9.74976 -0.329631 0.037269 0.020656
0.96007 7.68054 5.64686 -0.017893 0.008002 -0.111354
4.03581 7.68822 14.58346 0.005209 -0.013746 -0.006305
0.93476 13.36183 12.49050 0.006777 -0.007066 0.011777
2.88020 13.44094 8.39306 -0.143018 0.014841 0.054496
0.96007 13.44094 7.02047 -0.048863 0.050182 -0.096377
2.87912 13.43026 13.85314 0.007938 0.008371 0.003119
0.94907 11.46845 11.13485 -0.008369 -0.003589 -0.012646
2.88020 11.52081 9.74976 -0.095541 -0.054423 -0.031486
0.96007 11.52081 5.64686 0.050695 0.003645 0.015006
3.98790 11.54922 14.67528 0.009498 -0.011422 -0.017185
4.82081 1.82677 12.46362 -0.007921 -0.017233 0.034235
6.72047 1.92013 8.39306 0.116345 0.015938 0.005660
4.80034 1.92013 7.02047 0.005350 -0.009003 -0.016938
6.69772 2.01371 13.87858 0.008463 -0.003561 -0.004789
4.79829 -0.00207 11.04216 -0.001234 -0.009894 0.033225
6.72047 0.00000 9.74976 0.420608 -0.034337 -0.009949
4.80034 0.00000 5.64686 0.020819 0.000119 -0.004309
7.66893 0.00286 14.60216 -0.028212 -0.015274 0.008026
4.84797 5.73695 12.38023 0.015402 0.027303 0.005242
6.72047 5.76040 8.39306 0.039343 -0.005674 0.016501
4.80034 5.76040 7.02047 0.004924 -0.010306 -0.065745
6.61773 5.75116 13.93522 0.010500 0.013139 0.011007
4.79969 3.77325 11.10698 -0.003849 -0.004430 -0.006240
6.72047 3.84027 9.74976 -0.026536 -0.006704 -0.048164
4.80034 3.84027 5.64686 0.013225 0.011855 0.007789
6.21534 3.84341 15.32638 0.005388 0.003305 0.027483
4.85050 9.62766 12.36226 0.006643 -0.029553 0.006494
6.72047 9.60067 8.39306 -0.000447 -0.007297 0.033816
4.80034 9.60067 7.02047 0.003630 0.009844 -0.030691
6.59882 9.62075 13.93901 0.003248 0.000763 0.004549
4.80362 7.67926 11.06584 -0.006558 0.000378 0.030053
6.72047 7.68054 9.74976 0.371565 0.059778 0.008986
4.80034 7.68054 5.64686 0.015619 0.001693 0.112979
6.23379 7.68475 15.28308 0.009118 -0.017787 -0.004416
4.82217 13.53194 12.46931 0.011227 0.024018 0.042350
6.72047 13.44094 8.39306 0.148050 0.010558 0.014037
4.80034 13.44094 7.02047 0.012166 -0.002812 -0.004392
6.70424 13.34557 13.88885 -0.013907 0.016010 -0.015357
4.80006 11.59409 11.10528 0.001447 -0.012728 -0.000067
6.72047 11.52081 9.74976 0.134696 -0.053835 0.052394
4.80034 11.52081 5.64686 0.001260 -0.008479 -0.011143
6.22186 11.52674 15.35397 -0.015536 -0.013009 0.005556
8.64088 2.01573 12.49418 0.005780 0.002160 -0.031410
10.56074 1.92013 8.39306 -0.171530 -0.015675 -0.054632
8.64061 1.92013 7.02047 -0.023506 -0.008426 -0.111658
10.46962 1.76625 13.96636 -0.004712 0.048880 -0.002193
8.64252 -0.00062 11.19171 -0.022976 0.018097 -0.059431
10.56074 0.00000 9.74976 -0.483766 0.108262 -0.001978
8.64061 0.00000 5.64686 -0.006598 0.005532 0.074011
9.87452 -0.03863 15.36497 -0.000056 -0.021467 0.016419
8.59386 5.75929 12.58061 0.021836 -0.024519 0.022131
10.56074 5.76040 8.39306 0.055164 -0.035303 0.030994
8.64061 5.76040 7.02047 0.029440 -0.009275 0.023916
10.66739 5.69266 13.73804 0.001509 0.034011 0.012350
8.64146 3.90074 11.11057 0.016927 -0.011817 0.036376
10.56074 3.84027 9.74976 -0.028488 -0.094015 -0.002008
8.64061 3.84027 5.64686 -0.039337 -0.004742 0.050318
11.55351 3.72101 14.61783 0.054121 -0.023666 -0.000403
8.60022 9.58564 12.62392 -0.020689 0.001544 0.014767
10.56074 9.60067 8.39306 0.191833 -0.035051 0.064827
8.64061 9.60067 7.02047 0.005715 0.040662 0.071799
10.47497 9.57713 14.17891 0.023938 -0.014890 0.020002
8.64046 7.67902 11.19742 -0.008178 -0.001004 -0.002267
10.56074 7.68054 9.74976 -0.648311 0.111737 0.116135
8.64061 7.68054 5.64686 0.014139 -0.006794 -0.093603
11.28955 7.55577 15.11970 0.006139 -0.003719 0.048394
8.65078 13.35687 12.50543 0.003502 -0.022786 -0.014841
10.56074 13.44094 8.39306 -0.165172 -0.030133 -0.088994
8.64061 13.44094 7.02047 -0.029943 0.094733 -0.103157
10.54524 13.55543 13.91310 -0.040164 -0.002582 0.045108
8.65717 11.46291 11.14691 -0.027124 -0.014600 -0.030103
10.56074 11.52081 9.74976 -0.465635 0.084233 -0.166063
8.64061 11.52081 5.64686 -0.008456 0.000935 0.047955
11.23138 11.61600 15.21272 -0.003688 -0.008976 -0.006682
12.47355 1.87885 12.63895 0.028680 0.008119 -0.068594
14.40101 1.92013 8.39306 0.164554 0.018685 -0.085375
12.48088 1.92013 7.02047 0.026484 -0.007254 0.058500
14.42855 1.93141 13.98152 -0.015734 0.056397 -0.007603
12.47507 0.22668 11.01822 -0.009203 -0.019694 -0.025352
14.40101 0.00000 9.74976 0.395521 0.149023 0.054832
12.48088 0.00000 5.64686 -0.001855 -0.000299 -0.045261
15.08157 0.01536 15.19912 0.010341 -0.006099 -0.010846
12.51644 5.58778 12.27903 -0.015652 -0.131751 0.001409
14.40101 5.76040 8.39306 -0.049952 -0.016419 0.003401
12.48088 5.76040 7.02047 -0.011634 0.016422 -0.016583
14.27821 5.61262 13.83684 -0.019342 -0.035512 0.038202
12.48273 3.65181 11.09502 -0.003085 0.061535 0.002573
14.40101 3.84027 9.74976 0.031049 -0.140527 -0.018972
12.48088 3.84027 5.64686 -0.025180 0.028157 -0.034563
13.79708 3.80120 15.31615 0.011957 0.041534 0.001817
12.51411 8.30316 13.15072 -0.005147 -0.006909 0.039906
14.40101 9.60067 8.39306 -0.157902 -0.042191 0.037479
12.48088 9.60067 7.02047 -0.020073 -0.001522 -0.018361
14.49126 9.59699 14.19128 -0.059798 0.022434 0.024571
12.48629 7.48870 11.00414 -0.000960 -0.036453 -0.046635
14.40101 7.68054 9.74976 0.632461 0.128477 0.050092
12.48088 7.68054 5.64686 0.062860 -0.002920 0.054952
13.72938 7.56161 15.11446 0.006862 -0.026486 0.029270
12.47191 13.89538 12.53869 0.003272 -0.068228 0.031650
14.40101 13.44094 8.39306 0.164632 -0.004964 -0.130389
12.48088 13.44094 7.02047 0.020742 -0.004421 0.092144
14.39953 13.52837 13.89781 0.021834 -0.038711 0.036050
12.48146 12.20361 10.84231 0.011462 0.050843 -0.042899
14.40101 11.52081 9.74976 0.442714 0.068666 -0.163364
12.48088 11.52081 5.64686 0.001488 -0.032720 -0.072323
13.70846 11.62282 15.23334 -0.000822 -0.016676 -0.033316
12.46845 10.90916 12.93637 0.042234 -0.105588 0.078545
-----------------------------------------------------------------------------------
total drift: 0.019553 0.003715 0.013283
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.6962957637 eV
energy without entropy= -640.7180788894 energy(sigma->0) = -640.70355681
d Force = 0.1129336E-03[ 0.104E-04, 0.215E-03] d Energy = 0.1230676E-03-0.101E-04
d Force =-0.2343531E+01[-0.234E+01,-0.234E+01] d Ewald =-0.2343531E+01-0.200E-06
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2493: real time 0.2493
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1950: real time 0.1950
FEWALD: cpu time 0.0141: real time 0.0141
ORTHCH: cpu time 0.4552: real time 0.4604
LOOP+: cpu time 16.4251: real time 16.5407
----------------------------------------- Iteration 45( 1) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3127: real time 2.3255
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1159: real time 0.1232
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6825: real time 2.7026
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2391597E-02 (-0.1904014E+00)
number of electron 525.9999955 magnetization
augmentation part -22.6640865 magnetization
free energy = -0.640698685417E+03 energy without entropy= -0.640719968095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2169
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6379: real time 2.6521
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1251
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0075: real time 3.0306
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.5508617E-02 (-0.6062617E-02)
number of electron 525.9999955 magnetization
augmentation part -22.6604951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9002
0.9002
free energy = -0.640704194033E+03 energy without entropy= -0.640725511652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2167
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.8004: real time 2.8147
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1240
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.1702: real time 3.1920
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.2510461E-04 (-0.2413075E-03)
number of electron 525.9999955 magnetization
augmentation part -22.6609380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0654
1.0654 1.0654
free energy = -0.640704168929E+03 energy without entropy= -0.640725154408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
POTLOK: cpu time 0.2169: real time 0.2169
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7670: real time 2.7807
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1159: real time 0.1229
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 3.1367: real time 3.1573
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1017687E-03 (-0.1284535E-03)
number of electron 525.9999955 magnetization
augmentation part -22.6609851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0578
1.3775 1.3775 0.4183
free energy = -0.640704270698E+03 energy without entropy= -0.640725396678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2170
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7469: real time 2.7602
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1236
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.1178: real time 3.1383
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1192089E-03 (-0.1208630E-03)
number of electron 525.9999955 magnetization
augmentation part -22.6609915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1288
2.3018 1.0530 0.8636 0.2968
free energy = -0.640704151489E+03 energy without entropy= -0.640725462953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2171
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7124: real time 2.7257
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1158: real time 0.1233
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0831: real time 3.1039
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.9175812E-05 (-0.3659366E-04)
number of electron 525.9999955 magnetization
augmentation part -22.6610262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0359
2.4749 0.9847 0.9847 0.4529 0.2824
free energy = -0.640704142313E+03 energy without entropy= -0.640725174951E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 7) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.1543: real time 2.1679
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1237
MIXING: cpu time 0.0090: real time 0.0089
--------------------------------------------
LOOP: cpu time 2.5268: real time 2.5477
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.1299915E-04 (-0.8671866E-05)
number of electron 525.9999955 magnetization
augmentation part -22.6610191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0241
2.4888 1.0571 1.0571 0.8577 0.3945 0.2893
free energy = -0.640704129314E+03 energy without entropy= -0.640725219589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 8) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7268: real time 1.7405
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 1.9736: real time 1.9872
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.4840622E-06 (-0.1668785E-05)
number of electron 525.9999955 magnetization
augmentation part -22.6610191 magnetization
free energy = -0.640704128830E+03 energy without entropy= -0.640725261675E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5597 2 -88.2834 3 -87.9969 4 -88.6680 5 -88.5760
6 -88.2870 7 -88.3683 8 -88.9833 9 -88.7979 10 -88.2968
11 -87.9931 12 -88.7364 13 -88.3646 14 -88.2847 15 -88.3486
16 -89.1167 17 -89.0358 18 -88.3008 19 -88.0146 20 -88.7598
21 -88.6581 22 -88.3511 23 -88.2960 24 -89.1582 25 -88.6176
26 -88.3015 27 -88.0043 28 -88.7015 29 -88.5116 30 -88.3495
31 -88.3373 32 -89.1539 33 -88.4887 34 -88.2634 35 -88.0054
36 -88.5132 37 -88.1902 38 -88.2984 39 -88.3081 40 -88.9434
41 -88.5072 42 -88.2869 43 -88.0261 44 -88.5241 45 -88.3710
46 -88.2748 47 -88.3168 48 -88.2311 49 -88.4981 50 -88.2863
51 -88.0283 52 -88.5462 53 -88.2741 54 -88.3233 55 -88.4199
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61 -88.3926 62 -88.3347 63 -88.3418 64 -88.2476 65 -88.5115
66 -88.2729 67 -87.9754 68 -88.6072 69 -88.5690 70 -88.3281
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81 -88.8468 82 -88.3692 83 -88.0298 84 -89.4616 85 -88.5778
86 -88.4358 87 -88.3056 88 -89.0629 89 -88.5388 90 -88.3248
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96 -88.9466 97 -88.5124 98 -88.2698 99 -88.0126 100 -88.5355
101 -88.2095 102 -88.3334 103 -88.3255 104 -88.3554 105 -88.2528
106 -88.3304 107 -88.0043 108 -88.6745 109 -88.3022 110 -88.3101
111 -88.3327 112 -88.1247 113 -89.2942 114 -88.3712 115 -88.0113
116 -89.4643 117 -88.4656 118 -88.4367 119 -88.3549 120 -88.9933
121 -88.6269 122 -88.3228 123 -88.0327 124 -88.7467 125 -88.8480
126 -88.4793 127 -88.3169 128 -88.9454 129-106.5508
E-fermi : 0.6423 XC(G=0): -5.7602 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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235 -0.1405 2.00000
236 -0.0813 2.00000
237 -0.0280 2.00002
238 -0.0123 2.00004
239 0.0101 2.00007
240 0.0537 2.00026
241 0.0632 2.00033
242 0.0738 2.00044
243 0.0990 2.00083
244 0.1142 2.00121
245 0.1367 2.00204
246 0.1795 2.00511
247 0.2052 2.00839
248 0.2375 2.01478
249 0.3665 2.06502
250 0.3733 2.06716
251 0.3881 2.07029
252 0.4024 2.07072
253 0.4129 2.06885
254 0.4452 2.04715
255 0.4958 1.94159
256 0.4966 1.93895
257 0.5070 1.90274
258 0.5094 1.89391
259 0.5226 1.83851
260 0.5370 1.76843
261 0.5421 1.74137
262 0.5636 1.61238
263 0.5789 1.50787
264 0.5962 1.37913
265 0.7821 0.08114
266 0.7848 0.07165
267 0.8657 -0.06680
268 1.0056 -0.02762
269 1.1118 -0.00446
270 1.1645 -0.00139
271 1.2889 -0.00005
272 1.2902 -0.00005
273 1.3503 -0.00001
274 1.3868 -0.00000
275 1.3936 -0.00000
276 1.4277 -0.00000
277 1.4598 -0.00000
278 1.4932 -0.00000
279 1.5087 -0.00000
280 1.5313 -0.00000
281 1.5432 -0.00000
282 1.6157 -0.00000
283 1.6784 -0.00000
284 1.9107 -0.00000
285 1.9481 -0.00000
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287 2.0652 -0.00000
288 2.0932 -0.00000
289 2.1011 -0.00000
290 2.1686 -0.00000
291 2.2344 -0.00000
292 2.2386 -0.00000
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294 2.3112 -0.00000
295 2.3518 -0.00000
296 2.3870 -0.00000
297 2.4151 -0.00000
298 2.4733 -0.00000
299 2.5047 -0.00000
300 2.5776 -0.00000
301 2.6048 -0.00000
302 2.6460 -0.00000
303 2.6751 -0.00000
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312 2.9069 -0.00000
313 2.9468 -0.00000
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317 3.0622 -0.00000
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320 3.1138 -0.00000
321 3.1304 -0.00000
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323 3.1766 -0.00000
324 3.1827 -0.00000
325 3.2160 -0.00000
326 3.2362 -0.00000
327 3.2670 -0.00000
328 3.3010 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.000 0.001 -0.004 0.001 0.002
26.561 37.067 -0.003 0.001 0.002 -0.005 0.001 0.003
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0.000 0.001 -0.000 4.270 0.000 -0.001 7.962 0.001
0.001 0.002 -0.000 0.000 4.270 -0.000 0.001 7.962
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0.001 0.001 -0.001 7.962 0.001 -0.001 14.855 0.001
0.002 0.003 -0.000 0.001 7.962 -0.001 0.001 14.855
total augmentation occupancy for first ion, spin component: 1
5.803 -2.226 0.040 0.004 0.069 -0.010 -0.009 -0.022
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0.040 0.003 3.279 -0.124 0.018 -0.789 0.036 -0.003
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1168: real time 0.1246
FORLOC: cpu time 0.2392: real time 0.2391
FORNL : cpu time 0.4162: real time 0.4190
STRESS: cpu time 1.2828: real time 1.2863
FORCOR: cpu time 0.4574: real time 0.4573
FORHAR: cpu time 0.2788: real time 0.2788
MIXING: cpu time 0.0093: real time 0.0093
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37568.88939 38908.80630-48070.38815 -6.37843 -108.49950 72.51184
Hartree 41162.22543 41807.99732-39947.32255 -5.07789 -64.67089 17.31332
E(xc) -1670.55152 -1672.01112 -1670.86768 -0.00419 -0.10229 -0.36066
Local -85281.07941-87360.58038 81464.97901 11.66612 172.59606 -97.52093
n-local 5047.60259 5148.89226 5020.10760 0.05630 -2.09504 13.21304
augment -575.24775 -593.50546 -577.62353 -0.01083 0.76849 -1.31745
Kinetic 3598.45374 3682.69424 3652.07863 -0.11136 0.47567 -4.12624
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.0557702 45.9449410 -5.3848904 0.1397132 -1.5274991 -0.2870873
in kB -8.4804075 14.9537633 -1.7526277 0.0454726 -0.4971573 -0.0934387
external PRESSURE = 1.5735760 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.770E+01 -.112E+02 -.137E+03 0.723E+01 0.120E+02 0.137E+03 0.481E+00 -.829E+00 0.163E+00 -.308E-02 0.102E-03 0.671E-03
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-----------------------------------------------------------------------------------------------
0.121E+02 0.232E+01 -.741E+02 -.110E-11 -.160E-12 0.171E-11 -.121E+02 -.231E+01 0.740E+02 0.617E-02 -.819E-02 0.816E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92551 2.01935 12.50603 0.009672 -0.012721 0.007798
2.88020 1.92013 8.39306 -0.106409 0.007925 0.032269
0.96007 1.92013 7.02047 -0.018218 -0.015224 -0.123452
2.88748 1.95388 13.84850 -0.014599 -0.006397 -0.016432
0.95617 0.01373 11.18337 -0.015251 -0.002242 -0.016631
2.88020 0.00000 9.74976 -0.457114 0.008139 -0.050376
0.96007 0.00000 5.64686 0.057721 0.003539 0.114847
1.96907 0.01410 14.74919 0.018115 -0.009710 0.019115
0.93916 5.75565 12.58517 -0.019206 -0.010082 0.006306
2.88020 5.76040 8.39306 -0.045402 -0.023015 0.048690
0.96007 5.76040 7.02047 -0.023469 -0.037266 0.025388
2.94615 5.76247 13.87921 -0.019318 0.002634 -0.016217
0.96091 3.89767 11.11267 -0.008277 0.003856 0.024802
2.88020 3.84027 9.74976 0.003120 0.004302 -0.071545
0.96007 3.84027 5.64686 0.064251 0.018450 0.058775
3.98989 3.84607 14.64941 -0.001340 -0.009731 0.020660
0.96204 9.58702 12.59299 0.002757 -0.007666 0.016027
2.88020 9.60067 8.39306 -0.015926 0.012477 0.067892
0.96007 9.60067 7.02047 -0.041342 0.048548 0.079351
2.97010 9.62411 13.87170 0.012554 -0.012064 -0.012766
0.95514 7.66782 11.19120 -0.015245 0.003002 0.001968
2.88020 7.68054 9.74976 -0.332718 0.032279 0.029581
0.96007 7.68054 5.64686 -0.017658 0.007706 -0.110807
4.03873 7.68508 14.57948 -0.009658 -0.005322 -0.000401
0.93753 13.36136 12.48574 0.009852 -0.006111 0.009087
2.88020 13.44094 8.39306 -0.142695 0.014027 0.055234
0.96007 13.44094 7.02047 -0.047809 0.049579 -0.097353
2.87923 13.42933 13.85376 0.005846 -0.006607 -0.009122
0.94910 11.46494 11.13208 -0.003158 0.013803 0.011230
2.88020 11.52081 9.74976 -0.086169 -0.057243 -0.039138
0.96007 11.52081 5.64686 0.049408 0.003975 0.014748
3.99238 11.54761 14.66886 -0.016073 -0.008502 -0.009133
4.82070 1.82490 12.46878 -0.011508 -0.003957 0.016983
6.72047 1.92013 8.39306 0.114079 0.016809 0.004254
4.80034 1.92013 7.02047 0.005881 -0.007451 -0.017437
6.69926 2.01315 13.88080 0.026107 0.002547 -0.003041
4.79789 -0.00204 11.04515 0.004798 -0.006986 0.008815
6.72047 0.00000 9.74976 0.382516 -0.027083 -0.016156
4.80034 0.00000 5.64686 0.020727 0.000227 -0.005437
7.67189 -0.00009 14.59758 -0.019022 0.000202 0.020857
4.84911 5.73795 12.38071 0.012590 -0.004660 0.004810
6.72047 5.76040 8.39306 0.038655 -0.006121 0.017081
4.80034 5.76040 7.02047 0.005034 -0.011148 -0.066697
6.61924 5.75033 13.93695 0.012142 0.002229 0.001283
4.79910 3.77061 11.10825 0.005566 0.012833 0.000542
6.72047 3.84027 9.74976 -0.017737 -0.010467 -0.025368
4.80034 3.84027 5.64686 0.013407 0.011190 0.008399
6.21580 3.84368 15.33078 0.005260 -0.007715 0.014610
4.85123 9.62558 12.36244 0.013431 -0.013717 0.006236
6.72047 9.60067 8.39306 -0.002585 -0.008126 0.031892
4.80034 9.60067 7.02047 0.002967 0.009607 -0.030491
6.59931 9.62109 13.94092 -0.011143 -0.016670 -0.001256
4.80333 7.67831 11.06657 0.002021 0.004711 0.011409
6.72047 7.68054 9.74976 0.369926 0.054916 0.017836
4.80034 7.68054 5.64686 0.016082 0.001590 0.113723
6.23436 7.68291 15.28336 0.014641 -0.004058 -0.000403
4.82344 13.53333 12.47247 -0.021521 0.002365 0.006508
6.72047 13.44094 8.39306 0.147026 0.009042 0.013081
4.80034 13.44094 7.02047 0.011646 -0.002359 -0.001553
6.70227 13.34470 13.88751 0.026732 -0.007330 0.004512
4.80025 11.59317 11.10567 0.000860 -0.000842 0.018143
6.72047 11.52081 9.74976 0.108774 -0.056383 0.029067
4.80034 11.52081 5.64686 0.002223 -0.009544 -0.013833
6.22070 11.52475 15.35572 0.006080 0.012440 0.003872
8.64525 2.01594 12.49576 -0.032567 -0.023916 -0.023136
10.56074 1.92013 8.39306 -0.168700 -0.014326 -0.054574
8.64061 1.92013 7.02047 -0.022806 -0.008527 -0.112012
10.47359 1.76772 13.96573 0.024406 0.041688 -0.016421
8.63904 0.00141 11.18809 0.017849 -0.003308 -0.020960
10.56074 0.00000 9.74976 -0.504510 0.101426 -0.017409
8.64061 0.00000 5.64686 -0.006934 0.005529 0.075288
9.87914 -0.04215 15.35922 -0.022514 -0.008545 0.025313
8.59805 5.75614 12.58543 0.012609 -0.013053 0.006790
10.56074 5.76040 8.39306 0.054081 -0.033430 0.031350
8.64061 5.76040 7.02047 0.029607 -0.009973 0.023533
10.67044 5.69760 13.74639 -0.015253 -0.012213 0.008926
8.64279 3.89766 11.11353 0.007467 0.022378 0.010814
10.56074 3.84027 9.74976 -0.044007 -0.094508 -0.009185
8.64061 3.84027 5.64686 -0.040189 -0.005368 0.050136
11.56221 3.72107 14.61664 0.034980 -0.004825 0.010455
8.59624 9.58367 12.62348 0.012238 0.003014 0.012739
10.56074 9.60067 8.39306 0.191938 -0.032595 0.064903
8.64061 9.60067 7.02047 0.006195 0.039375 0.071841
10.47439 9.57148 14.17965 0.014550 0.017066 0.010541
8.64014 7.67614 11.19878 -0.007046 -0.009756 -0.001189
10.56074 7.68054 9.74976 -0.637017 0.112464 0.135759
8.64061 7.68054 5.64686 0.013173 -0.006453 -0.091823
11.28772 7.55755 15.13191 0.019540 -0.019820 0.057241
8.64661 13.35245 12.49825 0.003031 0.006669 0.005098
10.56074 13.44094 8.39306 -0.168322 -0.025383 -0.088469
8.64061 13.44094 7.02047 -0.029763 0.092513 -0.104590
10.54058 13.55099 13.90909 -0.013346 -0.011754 0.017134
8.65447 11.45850 11.14186 -0.001563 -0.015761 0.001343
10.56074 11.52081 9.74976 -0.473550 0.071218 -0.185145
8.64061 11.52081 5.64686 -0.009679 0.001770 0.046877
11.23618 11.61349 15.20411 -0.040083 -0.017508 -0.001002
12.47416 1.86973 12.62931 0.007243 0.032726 -0.048719
14.40101 1.92013 8.39306 0.160640 0.018873 -0.084591
12.48088 1.92013 7.02047 0.026598 -0.005833 0.055100
14.42081 1.93911 13.98140 0.005250 0.012862 -0.013914
12.47477 0.21675 11.01661 0.004494 -0.037062 0.004893
14.40101 0.00000 9.74976 0.406691 0.142788 0.040590
12.48088 0.00000 5.64686 -0.001983 -0.001265 -0.043020
15.07789 0.01385 15.18775 0.017925 0.023209 -0.006997
12.51192 5.57475 12.28035 0.017075 0.003785 0.020547
14.40101 5.76040 8.39306 -0.048458 -0.016320 0.003207
12.48088 5.76040 7.02047 -0.011706 0.015896 -0.017539
14.27313 5.60788 13.84208 -0.012536 0.007302 -0.004582
12.48262 3.64909 11.09158 -0.007600 -0.012219 -0.002373
14.40101 3.84027 9.74976 0.048659 -0.136221 -0.021516
12.48088 3.84027 5.64686 -0.024734 0.026596 -0.031768
13.80359 3.80347 15.32438 -0.015449 0.014781 0.037300
12.51785 8.29260 13.16080 -0.030180 -0.052341 -0.038881
14.40101 9.60067 8.39306 -0.158561 -0.040408 0.037800
12.48088 9.60067 7.02047 -0.020809 -0.004693 -0.019986
14.49117 9.59881 14.19356 -0.015460 -0.034638 0.024567
12.48690 7.48266 11.00585 -0.010602 -0.060971 0.012699
14.40101 7.68054 9.74976 0.630634 0.124355 0.065988
12.48088 7.68054 5.64686 0.063182 -0.001750 0.056669
13.73029 7.56014 15.12177 0.025970 -0.021124 0.044099
12.47181 13.88156 12.53600 -0.012488 -0.009685 0.030722
14.40101 13.44094 8.39306 0.170246 -0.001833 -0.129409
12.48088 13.44094 7.02047 0.020770 -0.005806 0.090880
14.40179 13.52441 13.89303 0.011711 -0.036799 0.014336
12.48233 12.20043 10.83881 -0.002609 -0.000264 0.017460
14.40101 11.52081 9.74976 0.455848 0.056522 -0.191148
12.48088 11.52081 5.64686 0.001918 -0.032004 -0.071145
13.70624 11.62272 15.22347 0.013958 -0.009633 0.008534
12.47139 10.89286 12.93279 0.018653 -0.043343 -0.022604
-----------------------------------------------------------------------------------
total drift: 0.018721 0.000968 0.011025
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7041288296 eV
energy without entropy= -640.7252616752 energy(sigma->0) = -640.71117311
d Force = 0.7805062E-02[ 0.300E-02, 0.126E-01] d Energy = 0.7833066E-02-0.280E-04
d Force =-0.4174053E+01[-0.415E+01,-0.420E+01] d Ewald =-0.4174114E+01 0.611E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2491: real time 0.2491
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007833 1 .order -0.007805 -0.012608 -0.003002
(g-gl).g = 0.671E-02 g.g = 0.656E-02 gl.gl = 0.102E-01
g(Force) = 0.656E-02 g(Stress)= 0.000E+00 ortho = 0.509E-04
gamma = 0.66096
trial = 1.91070
opt step = 2.50791 (harmonic = 2.50791) maximal distance =0.01602330
next E = -640.704570 (d E = -0.00827)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1950: real time 0.1950
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4472: real time 0.4525
LOOP+: cpu time 26.4486: real time 26.6291
----------------------------------------- Iteration 46( 1) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3441: real time 2.3580
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1242
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7142: real time 2.7359
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.4683355E-04 (-0.1861732E-01)
number of electron 525.9999959 magnetization
augmentation part -22.6615385 magnetization
free energy = -0.640704082480E+03 energy without entropy= -0.640725076552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2172
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6630: real time 2.6765
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1159: real time 0.1225
MIXING: cpu time 0.0070: real time 0.0070
--------------------------------------------
LOOP: cpu time 3.0327: real time 3.0528
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.5335765E-03 (-0.5815811E-03)
number of electron 525.9999959 magnetization
augmentation part -22.6609410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9196
0.9196
free energy = -0.640704616057E+03 energy without entropy= -0.640725499601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.8246: real time 2.8381
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1165: real time 0.1240
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.1956: real time 3.2165
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1370346E-04 (-0.3316724E-04)
number of electron 525.9999959 magnetization
augmentation part -22.6610038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8179
0.8179 0.8179
free energy = -0.640704629760E+03 energy without entropy= -0.640725616362E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2175
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.2647: real time 2.2785
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1237
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 2.6353: real time 2.6567
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1322124E-04 (-0.1834072E-04)
number of electron 525.9999959 magnetization
augmentation part -22.6609812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0209
1.3747 1.3747 0.3132
free energy = -0.640704616539E+03 energy without entropy= -0.640725426840E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2179
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.8528: real time 1.8660
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 2.1002: real time 2.1133
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.5738679E-05 (-0.5810679E-05)
number of electron 525.9999959 magnetization
augmentation part -22.6609812 magnetization
free energy = -0.640704610800E+03 energy without entropy= -0.640725546010E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5595 2 -88.2832 3 -87.9970 4 -88.6681 5 -88.5756
6 -88.2871 7 -88.3679 8 -88.9824 9 -88.7976 10 -88.2972
11 -87.9934 12 -88.7359 13 -88.3638 14 -88.2851 15 -88.3489
16 -89.1166 17 -89.0362 18 -88.3007 19 -88.0147 20 -88.7588
21 -88.6580 22 -88.3515 23 -88.2964 24 -89.1579 25 -88.6179
26 -88.3014 27 -88.0040 28 -88.7010 29 -88.5114 30 -88.3495
31 -88.3370 32 -89.1540 33 -88.4895 34 -88.2634 35 -88.0051
36 -88.5132 37 -88.1909 38 -88.2985 39 -88.3073 40 -88.9437
41 -88.5080 42 -88.2875 43 -88.0264 44 -88.5239 45 -88.3716
46 -88.2755 47 -88.3169 48 -88.2314 49 -88.4979 50 -88.2864
51 -88.0281 52 -88.5464 53 -88.2742 54 -88.3233 55 -88.4201
56 -88.1343 57 -88.5254 58 -88.2776 59 -88.0201 60 -88.5226
61 -88.3939 62 -88.3346 63 -88.3406 64 -88.2477 65 -88.5113
66 -88.2732 67 -87.9758 68 -88.6066 69 -88.5692 70 -88.3278
71 -88.3368 72 -88.2067 73 -88.6488 74 -88.3178 75 -87.9951
76 -88.6993 77 -88.3567 78 -88.3146 79 -88.3335 80 -88.9543
81 -88.8478 82 -88.3689 83 -88.0299 84 -89.4619 85 -88.5775
86 -88.4357 87 -88.3063 88 -89.0621 89 -88.5391 90 -88.3245
91 -87.9946 92 -88.7090 93 -88.4661 94 -88.4573 95 -88.3619
96 -88.9470 97 -88.5082 98 -88.2700 99 -88.0131 100 -88.5360
101 -88.2071 102 -88.3326 103 -88.3259 104 -88.3579 105 -88.2534
106 -88.3307 107 -88.0052 108 -88.6751 109 -88.3019 110 -88.3100
111 -88.3343 112 -88.1231 113 -89.2957 114 -88.3713 115 -88.0115
116 -89.4648 117 -88.4665 118 -88.4365 119 -88.3557 120 -88.9921
121 -88.6248 122 -88.3223 123 -88.0329 124 -88.7467 125 -88.8477
126 -88.4789 127 -88.3169 128 -88.9461 129-106.5501
E-fermi : 0.6421 XC(G=0): -5.7605 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0398 2.00000
2 -21.0135 2.00000
3 -21.0115 2.00000
4 -20.9744 2.00000
5 -20.9683 2.00000
6 -11.7438 2.00000
7 -11.0745 2.00000
8 -10.8728 2.00000
9 -10.7689 2.00000
10 -10.5013 2.00000
11 -10.4948 2.00000
12 -10.4358 2.00000
13 -10.3341 2.00000
14 -10.0517 2.00000
15 -10.0335 2.00000
16 -10.0017 2.00000
17 -9.9456 2.00000
18 -9.8873 2.00000
19 -9.7512 2.00000
20 -9.5864 2.00000
21 -9.5647 2.00000
22 -9.4009 2.00000
23 -9.3768 2.00000
24 -9.3416 2.00000
25 -9.2986 2.00000
26 -9.2216 2.00000
27 -9.1822 2.00000
28 -9.0123 2.00000
29 -9.0087 2.00000
30 -8.9997 2.00000
31 -8.9215 2.00000
32 -8.8947 2.00000
33 -8.8637 2.00000
34 -8.8127 2.00000
35 -8.7695 2.00000
36 -8.7135 2.00000
37 -8.6689 2.00000
38 -8.6520 2.00000
39 -8.5905 2.00000
40 -8.5374 2.00000
41 -8.4735 2.00000
42 -8.4440 2.00000
43 -8.4410 2.00000
44 -8.4290 2.00000
45 -8.3577 2.00000
46 -8.3440 2.00000
47 -8.2921 2.00000
48 -8.2243 2.00000
49 -8.2083 2.00000
50 -8.2039 2.00000
51 -8.1619 2.00000
52 -8.1334 2.00000
53 -7.9364 2.00000
54 -7.8929 2.00000
55 -7.8059 2.00000
56 -7.8024 2.00000
57 -7.7427 2.00000
58 -7.6994 2.00000
59 -7.6028 2.00000
60 -7.4932 2.00000
61 -7.3348 2.00000
62 -7.2935 2.00000
63 -7.2495 2.00000
64 -7.2229 2.00000
65 -7.1210 2.00000
66 -7.0745 2.00000
67 -7.0541 2.00000
68 -6.9701 2.00000
69 -6.8413 2.00000
70 -6.8011 2.00000
71 -6.6241 2.00000
72 -6.6034 2.00000
73 -6.5811 2.00000
74 -6.4726 2.00000
75 -6.4024 2.00000
76 -6.2929 2.00000
77 -6.2538 2.00000
78 -6.1980 2.00000
79 -6.1576 2.00000
80 -6.1517 2.00000
81 -6.1310 2.00000
82 -6.0347 2.00000
83 -5.9365 2.00000
84 -5.9260 2.00000
85 -5.8803 2.00000
86 -5.7930 2.00000
87 -5.7481 2.00000
88 -5.7302 2.00000
89 -5.7155 2.00000
90 -5.7050 2.00000
91 -5.6903 2.00000
92 -5.6459 2.00000
93 -5.6114 2.00000
94 -5.5673 2.00000
95 -5.5477 2.00000
96 -5.5270 2.00000
97 -5.5158 2.00000
98 -5.4470 2.00000
99 -5.3820 2.00000
100 -5.3016 2.00000
101 -5.2635 2.00000
102 -5.2525 2.00000
103 -5.2288 2.00000
104 -5.0940 2.00000
105 -4.9910 2.00000
106 -4.9222 2.00000
107 -4.7875 2.00000
108 -4.6310 2.00000
109 -4.5166 2.00000
110 -4.4990 2.00000
111 -4.4723 2.00000
112 -4.3981 2.00000
113 -4.3784 2.00000
114 -4.3422 2.00000
115 -4.3147 2.00000
116 -4.2547 2.00000
117 -4.2151 2.00000
118 -4.1987 2.00000
119 -4.0238 2.00000
120 -4.0098 2.00000
121 -3.9219 2.00000
122 -3.8474 2.00000
123 -3.8160 2.00000
124 -3.6930 2.00000
125 -3.5399 2.00000
126 -3.5095 2.00000
127 -3.4404 2.00000
128 -3.3685 2.00000
129 -3.2726 2.00000
130 -3.2619 2.00000
131 -3.2363 2.00000
132 -3.2171 2.00000
133 -3.1749 2.00000
134 -3.1539 2.00000
135 -3.1378 2.00000
136 -3.0888 2.00000
137 -3.0664 2.00000
138 -3.0434 2.00000
139 -3.0110 2.00000
140 -3.0001 2.00000
141 -2.9928 2.00000
142 -2.9593 2.00000
143 -2.9417 2.00000
144 -2.9251 2.00000
145 -2.8849 2.00000
146 -2.8525 2.00000
147 -2.8128 2.00000
148 -2.7542 2.00000
149 -2.7419 2.00000
150 -2.6886 2.00000
151 -2.6636 2.00000
152 -2.6493 2.00000
153 -2.6238 2.00000
154 -2.6168 2.00000
155 -2.6006 2.00000
156 -2.5862 2.00000
157 -2.5592 2.00000
158 -2.5489 2.00000
159 -2.4447 2.00000
160 -2.4376 2.00000
161 -2.4175 2.00000
162 -2.3943 2.00000
163 -2.3702 2.00000
164 -2.3496 2.00000
165 -2.3413 2.00000
166 -2.2816 2.00000
167 -2.2649 2.00000
168 -2.2276 2.00000
169 -2.2076 2.00000
170 -2.1829 2.00000
171 -2.1547 2.00000
172 -2.1380 2.00000
173 -2.0959 2.00000
174 -2.0883 2.00000
175 -2.0592 2.00000
176 -2.0485 2.00000
177 -2.0240 2.00000
178 -1.9826 2.00000
179 -1.9692 2.00000
180 -1.9273 2.00000
181 -1.8869 2.00000
182 -1.8549 2.00000
183 -1.8359 2.00000
184 -1.7849 2.00000
185 -1.7090 2.00000
186 -1.6674 2.00000
187 -1.6531 2.00000
188 -1.6429 2.00000
189 -1.6200 2.00000
190 -1.5731 2.00000
191 -1.5504 2.00000
192 -1.5448 2.00000
193 -1.5161 2.00000
194 -1.5082 2.00000
195 -1.4817 2.00000
196 -1.4220 2.00000
197 -1.4035 2.00000
198 -1.3912 2.00000
199 -1.3610 2.00000
200 -1.3451 2.00000
201 -1.3188 2.00000
202 -1.3009 2.00000
203 -1.2796 2.00000
204 -1.2586 2.00000
205 -1.2387 2.00000
206 -1.2061 2.00000
207 -1.1259 2.00000
208 -1.1158 2.00000
209 -1.0723 2.00000
210 -1.0402 2.00000
211 -1.0235 2.00000
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253 0.4131 2.06876
254 0.4450 2.04718
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256 0.4963 1.93924
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258 0.5093 1.89361
259 0.5225 1.83839
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.000 0.001 -0.004 0.001 0.002
26.561 37.067 -0.003 0.001 0.002 -0.005 0.001 0.003
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0.001 0.001 -0.001 7.962 0.001 -0.001 14.855 0.001
0.002 0.003 -0.000 0.001 7.962 -0.001 0.001 14.855
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1161: real time 0.1238
FORLOC: cpu time 0.2403: real time 0.2402
FORNL : cpu time 0.4154: real time 0.4185
STRESS: cpu time 1.2800: real time 1.2851
FORCOR: cpu time 0.4575: real time 0.4575
FORHAR: cpu time 0.2785: real time 0.2785
MIXING: cpu time 0.0081: real time 0.0081
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37569.82550 38910.56564-48071.78892 -6.46735 -108.45441 73.05888
Hartree 41163.00597 41809.54944-39948.31177 -5.08620 -64.99041 17.42223
E(xc) -1670.56130 -1672.02107 -1670.87887 -0.00344 -0.10952 -0.36379
Local -85282.78144-87363.91150 81467.30935 11.77513 172.86242 -98.19213
n-local 5047.62989 5148.92977 5020.09157 0.03207 -1.96514 13.30678
augment -575.24726 -593.50794 -577.61083 -0.00623 0.75379 -1.32659
Kinetic 3598.46161 3682.76593 3652.14102 -0.11963 0.45778 -4.17736
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.0152548 46.0220469 -5.3966653 0.1243531 -1.4455007 -0.2719642
in kB -8.4672209 14.9788591 -1.7564601 0.0404734 -0.4704691 -0.0885166
external PRESSURE = 1.5850594 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.664E+02 -.285E+02 -.387E+03 0.675E+02 0.287E+02 0.388E+03 -.103E+01 -.282E+00 -.851E+00 0.289E-03 0.944E-03 0.686E-03
-.443E+01 0.117E+02 -.481E+03 0.431E+01 -.891E+01 0.474E+03 0.123E+00 -.282E+01 0.722E+01 0.165E-02 -.205E-02 0.592E-02
-----------------------------------------------------------------------------------------------
0.120E+02 0.230E+01 -.741E+02 -.995E-13 -.924E-13 0.199E-11 -.120E+02 -.231E+01 0.740E+02 0.835E-03 0.428E-02 0.748E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92403 2.01891 12.50731 0.017950 -0.011859 0.007235
2.88020 1.92013 8.39306 -0.106124 0.007698 0.031845
0.96007 1.92013 7.02047 -0.018315 -0.013767 -0.123011
2.88681 1.95373 13.84953 -0.020044 -0.015051 -0.017980
0.95659 0.01506 11.18279 -0.021347 -0.013630 -0.011679
2.88020 0.00000 9.74976 -0.451277 0.010423 -0.049788
0.96007 0.00000 5.64686 0.057917 0.003281 0.115063
1.96837 0.01273 14.74922 0.018990 0.000825 0.020825
0.93750 5.75528 12.58662 -0.012421 -0.014695 0.001850
2.88020 5.76040 8.39306 -0.045916 -0.022963 0.048954
0.96007 5.76040 7.02047 -0.023447 -0.037528 0.025685
2.94591 5.76174 13.87951 -0.021310 0.003487 -0.018654
0.96053 3.89670 11.11379 -0.006274 0.012412 0.020436
2.88020 3.84027 9.74976 -0.001887 0.003276 -0.065127
0.96007 3.84027 5.64686 0.063835 0.018233 0.058275
3.99082 3.84535 14.64782 -0.000460 -0.005475 0.026728
0.96273 9.58654 12.59287 -0.002690 -0.007522 0.018364
2.88020 9.60067 8.39306 -0.015802 0.012785 0.067857
0.96007 9.60067 7.02047 -0.041026 0.047776 0.079278
2.97055 9.62376 13.87161 0.012351 -0.017078 -0.012807
0.95524 7.66685 11.19177 -0.018265 0.005883 -0.000584
2.88020 7.68054 9.74976 -0.333401 0.030541 0.032269
0.96007 7.68054 5.64686 -0.017784 0.007556 -0.110664
4.03964 7.68409 14.57823 -0.013757 -0.002843 0.001896
0.93839 13.36121 12.48425 0.010452 -0.005666 0.008685
2.88020 13.44094 8.39306 -0.143082 0.013691 0.055173
0.96007 13.44094 7.02047 -0.047736 0.049240 -0.098006
2.87926 13.42904 13.85395 0.005404 -0.011192 -0.012941
0.94910 11.46384 11.13122 -0.001505 0.019248 0.018434
2.88020 11.52081 9.74976 -0.083411 -0.058291 -0.041431
0.96007 11.52081 5.64686 0.048893 0.003979 0.014950
3.99379 11.54711 14.66685 -0.023378 -0.007715 -0.007045
4.82067 1.82432 12.47039 -0.012576 0.000291 0.011768
6.72047 1.92013 8.39306 0.113968 0.016798 0.003705
4.80034 1.92013 7.02047 0.006060 -0.006462 -0.018069
6.69974 2.01298 13.88149 0.031023 0.004207 -0.002736
4.79777 -0.00203 11.04609 0.006831 -0.006372 0.001785
6.72047 0.00000 9.74976 0.370809 -0.024683 -0.017956
4.80034 0.00000 5.64686 0.020698 0.000531 -0.004873
7.67281 -0.00101 14.59616 -0.016816 0.005132 0.025024
4.84947 5.73826 12.38086 0.011603 -0.014528 0.004193
6.72047 5.76040 8.39306 0.039029 -0.005989 0.017176
4.80034 5.76040 7.02047 0.005078 -0.011408 -0.067343
6.61971 5.75006 13.93749 0.012756 -0.001227 -0.001554
4.79892 3.76978 11.10865 0.008109 0.017965 0.002805
6.72047 3.84027 9.74976 -0.015429 -0.011685 -0.018511
4.80034 3.84027 5.64686 0.013401 0.011270 0.009071
6.21594 3.84377 15.33215 0.005390 -0.011028 0.010700
4.85146 9.62493 12.36250 0.015448 -0.009064 0.006213
6.72047 9.60067 8.39306 -0.002723 -0.008118 0.031332
4.80034 9.60067 7.02047 0.002687 0.009156 -0.030925
6.59946 9.62120 13.94151 -0.015630 -0.021780 -0.003095
4.80325 7.67801 11.06680 0.004624 0.005849 0.006046
6.72047 7.68054 9.74976 0.369040 0.053238 0.020583
4.80034 7.68054 5.64686 0.016274 0.001335 0.114603
6.23454 7.68234 15.28344 0.015562 0.000105 0.000724
4.82384 13.53376 12.47346 -0.031432 -0.003813 -0.003845
6.72047 13.44094 8.39306 0.147229 0.008624 0.012641
4.80034 13.44094 7.02047 0.011413 -0.002124 -0.001245
6.70166 13.34443 13.88709 0.039009 -0.014618 0.010174
4.80031 11.59288 11.10579 0.000692 0.002932 0.023673
6.72047 11.52081 9.74976 0.100853 -0.057356 0.022066
4.80034 11.52081 5.64686 0.002628 -0.010186 -0.013809
6.22034 11.52413 15.35627 0.012171 0.020268 0.003216
8.64662 2.01600 12.49626 -0.044194 -0.031591 -0.020764
10.56074 1.92013 8.39306 -0.167218 -0.014234 -0.054471
8.64061 1.92013 7.02047 -0.022338 -0.007476 -0.112026
10.47483 1.76818 13.96554 0.033650 0.039187 -0.021336
8.63795 0.00205 11.18696 0.030728 -0.010393 -0.009235
10.56074 0.00000 9.74976 -0.511211 0.099294 -0.022576
8.64061 0.00000 5.64686 -0.006852 0.005771 0.076045
9.88058 -0.04325 15.35742 -0.028573 -0.005013 0.027893
8.59936 5.75515 12.58693 0.010031 -0.009650 0.002711
10.56074 5.76040 8.39306 0.054198 -0.032704 0.031647
8.64061 5.76040 7.02047 0.029783 -0.010576 0.023923
10.67139 5.69914 13.74900 -0.019896 -0.026167 0.007921
8.64320 3.89670 11.11445 0.005344 0.032665 0.003553
10.56074 3.84027 9.74976 -0.048666 -0.094624 -0.011294
8.64061 3.84027 5.64686 -0.040234 -0.005416 0.049643
11.56494 3.72109 14.61627 0.029351 0.001929 0.014303
8.59500 9.58305 12.62334 0.021612 0.003087 0.011923
10.56074 9.60067 8.39306 0.192197 -0.031307 0.064974
8.64061 9.60067 7.02047 0.006528 0.038539 0.071949
10.47420 9.56971 14.17988 0.012197 0.026951 0.008022
8.64004 7.67523 11.19921 -0.006657 -0.011807 -0.000773
10.56074 7.68054 9.74976 -0.633659 0.112408 0.141558
8.64061 7.68054 5.64686 0.013114 -0.006515 -0.091457
11.28714 7.55811 15.13573 0.023649 -0.024635 0.060897
8.64530 13.35107 12.49601 0.002404 0.015533 0.010807
10.56074 13.44094 8.39306 -0.168951 -0.023713 -0.088255
8.64061 13.44094 7.02047 -0.029428 0.091602 -0.105316
10.53912 13.54960 13.90783 -0.004868 -0.014819 0.008860
8.65362 11.45712 11.14028 0.006313 -0.016395 0.010610
10.56074 11.52081 9.74976 -0.476146 0.066910 -0.191343
8.64061 11.52081 5.64686 -0.010034 0.001968 0.046717
11.23768 11.61271 15.20142 -0.051105 -0.020614 -0.000074
12.47435 1.86688 12.62630 0.000589 0.040693 -0.042788
14.40101 1.92013 8.39306 0.158729 0.018612 -0.084287
12.48088 1.92013 7.02047 0.026723 -0.004222 0.054618
14.41839 1.94152 13.98137 0.011528 -0.001119 -0.015997
12.47468 0.21364 11.01611 0.008732 -0.043120 0.013747
14.40101 0.00000 9.74976 0.410341 0.140911 0.035870
12.48088 0.00000 5.64686 -0.001978 -0.001309 -0.042740
15.07674 0.01338 15.18420 0.020271 0.031650 -0.006183
12.51050 5.57068 12.28076 0.026568 0.045232 0.027632
14.40101 5.76040 8.39306 -0.048543 -0.016058 0.003258
12.48088 5.76040 7.02047 -0.011622 0.015267 -0.017094
14.27154 5.60640 13.84372 -0.010335 0.020123 -0.017510
12.48258 3.64824 11.09050 -0.009533 -0.035538 -0.003814
14.40101 3.84027 9.74976 0.054020 -0.134765 -0.022357
12.48088 3.84027 5.64686 -0.024665 0.025944 -0.031898
13.80563 3.80418 15.32695 -0.024082 0.006918 0.047478
12.51902 8.28929 13.16396 -0.037734 -0.066353 -0.061235
14.40101 9.60067 8.39306 -0.159090 -0.039369 0.037827
12.48088 9.60067 7.02047 -0.020959 -0.006333 -0.020380
14.49114 9.59937 14.19428 -0.001927 -0.052050 0.024571
12.48708 7.48077 11.00638 -0.013764 -0.068946 0.029982
14.40101 7.68054 9.74976 0.630285 0.122764 0.070614
12.48088 7.68054 5.64686 0.063247 -0.001607 0.056588
13.73058 7.55967 15.12405 0.031790 -0.019468 0.049210
12.47177 13.87723 12.53516 -0.017829 0.007838 0.029895
14.40101 13.44094 8.39306 0.171630 -0.000858 -0.129112
12.48088 13.44094 7.02047 0.020828 -0.005949 0.090253
14.40250 13.52317 13.89153 0.008902 -0.036157 0.007368
12.48260 12.19944 10.83771 -0.007428 -0.015847 0.036211
14.40101 11.52081 9.74976 0.460008 0.052545 -0.199892
12.48088 11.52081 5.64686 0.002096 -0.031703 -0.070850
13.70554 11.62268 15.22038 0.018220 -0.007880 0.020891
12.47231 10.88777 12.93167 0.011005 -0.020358 -0.052534
-----------------------------------------------------------------------------------
total drift: 0.018284 -0.003238 0.007606
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7046108002 eV
energy without entropy= -640.7255460098 energy(sigma->0) = -640.71158920
d Force = 0.4827921E-03[ 0.272E-04, 0.938E-03] d Energy = 0.4819706E-03 0.822E-06
d Force =-0.1294706E+01[-0.129E+01,-0.130E+01] d Ewald =-0.1294707E+01 0.100E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2495: real time 0.2494
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1955: real time 0.1955
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4442: real time 0.4498
LOOP+: cpu time 17.4216: real time 17.5400
----------------------------------------- Iteration 47( 1) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2178
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.3193: real time 2.3318
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1161: real time 0.1229
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6900: real time 2.7092
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.6209582E-03 (-0.1521314E+00)
number of electron 525.9999998 magnetization
augmentation part -22.6623655 magnetization
free energy = -0.640705237497E+03 energy without entropy= -0.640726662080E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6749: real time 2.6888
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1163: real time 0.1237
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0450: real time 3.0663
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4405196E-02 (-0.4845848E-02)
number of electron 525.9999998 magnetization
augmentation part -22.6608045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8896
0.8896
free energy = -0.640709642693E+03 energy without entropy= -0.640731348432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2169
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6930: real time 2.7063
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1161: real time 0.1234
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.0628: real time 3.0833
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2430830E-04 (-0.1935478E-03)
number of electron 525.9999998 magnetization
augmentation part -22.6611831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9481
0.9481 0.9481
free energy = -0.640709618384E+03 energy without entropy= -0.640730928186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6945: real time 2.7072
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1163: real time 0.1238
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0652: real time 3.0853
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2651519E-05 (-0.6397610E-04)
number of electron 525.9999998 magnetization
augmentation part -22.6611908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0653
1.3730 1.3730 0.4500
free energy = -0.640709621036E+03 energy without entropy= -0.640730918904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.6564: real time 2.6696
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1161: real time 0.1232
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.0273: real time 3.0475
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.2266233E-04 (-0.5442171E-04)
number of electron 525.9999998 magnetization
augmentation part -22.6612781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
2.1563 1.1277 0.7641 0.3433
free energy = -0.640709598374E+03 energy without entropy= -0.640731227823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7135: real time 2.7271
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1161: real time 0.1236
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0847: real time 3.1057
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1320379E-04 (-0.4068369E-04)
number of electron 525.9999998 magnetization
augmentation part -22.6612729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0344
2.4443 1.0068 1.0068 0.4224 0.2919
free energy = -0.640709585170E+03 energy without entropy= -0.640730830648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 7) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.2100: real time 2.2234
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1158: real time 0.1225
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 2.5817: real time 2.6022
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.1646182E-04 (-0.1205992E-04)
number of electron 525.9999998 magnetization
augmentation part -22.6613013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0024
2.4859 1.0491 1.0491 0.7621 0.3775 0.2909
free energy = -0.640709568708E+03 energy without entropy= -0.640730850578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 8) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.7093: real time 1.7223
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 1.9566: real time 1.9696
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.9506984E-06 (-0.1384875E-05)
number of electron 525.9999998 magnetization
augmentation part -22.6613013 magnetization
free energy = -0.640709567757E+03 energy without entropy= -0.640730932022E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5568 2 -88.2834 3 -87.9976 4 -88.6664 5 -88.5746
6 -88.2875 7 -88.3694 8 -88.9765 9 -88.7959 10 -88.2970
11 -87.9936 12 -88.7378 13 -88.3611 14 -88.2861 15 -88.3490
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31 -88.3374 32 -89.1539 33 -88.4915 34 -88.2645 35 -88.0061
36 -88.5123 37 -88.1934 38 -88.2998 39 -88.3085 40 -88.9389
41 -88.5102 42 -88.2875 43 -88.0271 44 -88.5240 45 -88.3720
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101 -88.2008 102 -88.3297 103 -88.3264 104 -88.3658 105 -88.2539
106 -88.3305 107 -88.0053 108 -88.6746 109 -88.2997 110 -88.3094
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116 -89.4605 117 -88.4671 118 -88.4379 119 -88.3563 120 -88.9892
121 -88.6195 122 -88.3205 123 -88.0329 124 -88.7477 125 -88.8449
126 -88.4786 127 -88.3174 128 -88.9475 129-106.5471
E-fermi : 0.6413 XC(G=0): -5.7613 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
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237 -0.0319 2.00002
238 -0.0146 2.00004
239 0.0125 2.00008
240 0.0529 2.00026
241 0.0614 2.00032
242 0.0720 2.00043
243 0.0977 2.00083
244 0.1142 2.00124
245 0.1368 2.00209
246 0.1757 2.00482
247 0.2047 2.00847
248 0.2367 2.01483
249 0.3677 2.06576
250 0.3729 2.06732
251 0.3864 2.07021
252 0.4021 2.07065
253 0.4124 2.06871
254 0.4430 2.04842
255 0.4950 1.94070
256 0.4958 1.93836
257 0.5060 1.90285
258 0.5088 1.89200
259 0.5216 1.83866
260 0.5351 1.77327
261 0.5418 1.73735
262 0.5627 1.61149
263 0.5770 1.51433
264 0.5957 1.37488
265 0.7804 0.08346
266 0.7847 0.06871
267 0.8665 -0.06750
268 1.0051 -0.02742
269 1.1142 -0.00415
270 1.1635 -0.00139
271 1.2908 -0.00004
272 1.2915 -0.00004
273 1.3496 -0.00001
274 1.3861 -0.00000
275 1.3935 -0.00000
276 1.4270 -0.00000
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278 1.4924 -0.00000
279 1.5086 -0.00000
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283 1.6810 -0.00000
284 1.9107 -0.00000
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287 2.0673 -0.00000
288 2.0958 -0.00000
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293 2.2900 -0.00000
294 2.3138 -0.00000
295 2.3504 -0.00000
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299 2.5066 -0.00000
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301 2.6052 -0.00000
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310 2.8823 -0.00000
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312 2.9110 -0.00000
313 2.9464 -0.00000
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320 3.1119 -0.00000
321 3.1297 -0.00000
322 3.1465 -0.00000
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324 3.1835 -0.00000
325 3.2175 -0.00000
326 3.2358 -0.00000
327 3.2652 -0.00000
328 3.3003 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.000 0.001 -0.004 0.001 0.002
26.561 37.067 -0.003 0.001 0.002 -0.005 0.001 0.003
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0.001 0.002 -0.000 0.000 4.270 -0.000 0.001 7.962
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0.001 0.001 -0.001 7.962 0.001 -0.001 14.855 0.001
0.002 0.003 -0.000 0.001 7.962 -0.001 0.001 14.855
total augmentation occupancy for first ion, spin component: 1
5.813 -2.232 0.045 0.004 0.072 -0.012 -0.009 -0.022
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1230
FORLOC: cpu time 0.2396: real time 0.2396
FORNL : cpu time 0.4163: real time 0.4189
STRESS: cpu time 1.2796: real time 1.2839
FORCOR: cpu time 0.4575: real time 0.4574
FORHAR: cpu time 0.2789: real time 0.2788
MIXING: cpu time 0.0094: real time 0.0094
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37564.92168 38907.39845-48067.59837 -6.57259 -109.81442 73.52693
Hartree 41159.50613 41806.93051-39945.69432 -5.30773 -66.00856 17.42043
E(xc) -1670.52679 -1671.98943 -1670.84849 -0.00650 -0.11617 -0.36586
Local -85274.31631-87358.13879 81460.65288 12.09539 175.21049 -98.71547
n-local 5047.42365 5148.85722 5020.08134 0.09416 -1.95407 13.42144
augment -575.25061 -593.55048 -577.59501 -0.00928 0.76666 -1.34246
Kinetic 3598.42134 3682.87573 3651.69287 -0.14390 0.51168 -4.26464
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.1691350 46.0349904 -5.6573416 0.1495554 -1.4044000 -0.3196273
in kB -8.5173045 14.9830718 -1.8413028 0.0486760 -0.4570920 -0.1040295
external PRESSURE = 1.5414882 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.782E+01 -.110E+02 -.137E+03 0.736E+01 0.119E+02 0.137E+03 0.480E+00 -.842E+00 0.144E+00 -.938E-03 -.457E-03 0.111E-02
-.112E+01 -.122E+01 0.148E+03 0.108E+01 0.126E+01 -.148E+03 -.582E-01 -.329E-01 -.319E+00 -.370E-02 -.187E-02 0.229E-03
-.287E+01 -.126E+01 0.237E+03 0.281E+01 0.126E+01 -.238E+03 0.451E-01 -.143E-01 0.402E+00 -.253E-02 -.103E-02 -.672E-03
-.202E+01 -.289E+01 -.248E+03 0.188E+01 0.290E+01 0.247E+03 0.148E+00 -.180E-01 0.953E+00 -.958E-03 -.607E-03 0.235E-03
-.113E+02 -.783E+01 -.412E+02 0.114E+02 0.790E+01 0.404E+02 -.259E-01 -.105E+00 0.742E+00 -.924E-03 -.441E-03 -.482E-03
0.131E+01 -.277E+01 0.542E+02 -.606E+00 0.282E+01 -.549E+02 -.114E+01 -.346E-01 0.612E+00 -.245E-02 -.105E-02 0.195E-03
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-.338E+02 -.487E+01 -.309E+03 0.309E+02 0.491E+01 0.307E+03 0.291E+01 -.381E-01 0.287E+01 -.911E-03 0.172E-03 -.416E-03
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-.182E+00 0.396E+00 0.320E+03 0.189E+00 -.387E+00 -.322E+03 -.630E-02 -.408E-01 0.225E+01 0.151E-02 0.118E-02 0.387E-03
-.659E+02 -.289E+02 -.387E+03 0.669E+02 0.291E+02 0.388E+03 -.106E+01 -.306E+00 -.810E+00 0.130E-02 -.348E-04 -.554E-03
-.462E+01 0.120E+02 -.480E+03 0.453E+01 -.926E+01 0.472E+03 0.102E+00 -.278E+01 0.728E+01 0.127E-02 0.525E-02 -.349E-02
-----------------------------------------------------------------------------------------------
0.120E+02 0.235E+01 -.738E+02 0.128E-12 0.924E-13 0.455E-12 -.120E+02 -.235E+01 0.737E+02 0.307E-02 -.673E-02 0.746E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92258 2.01679 12.51080 0.010243 -0.001681 -0.021937
2.88020 1.92013 8.39306 -0.104420 0.008042 0.033452
0.96007 1.92013 7.02047 -0.018095 -0.012512 -0.122835
2.88341 1.95193 13.85002 0.007019 -0.007670 0.008651
0.95542 0.01661 11.18040 -0.009247 -0.030402 0.012893
2.88020 0.00000 9.74976 -0.440136 0.013192 -0.045204
0.96007 0.00000 5.64686 0.058448 0.001773 0.115982
1.96870 0.00985 14.75134 0.022445 0.006521 0.020775
0.93266 5.75302 12.58993 -0.000267 0.006071 -0.017730
2.88020 5.76040 8.39306 -0.045698 -0.023472 0.051111
0.96007 5.76040 7.02047 -0.022537 -0.035950 0.024817
2.94331 5.76050 13.87832 0.008989 -0.013431 -0.005103
0.95908 3.89581 11.11820 0.008154 0.001973 -0.014108
2.88020 3.84027 9.74976 -0.018939 0.005570 -0.040188
0.96007 3.84027 5.64686 0.062577 0.016772 0.058345
3.99279 3.84326 14.64697 -0.024466 0.005940 0.015034
0.96396 9.58476 12.59439 -0.019737 0.001931 0.015626
2.88020 9.60067 8.39306 -0.015060 0.012666 0.070288
0.96007 9.60067 7.02047 -0.039276 0.046382 0.079125
2.97275 9.62132 13.87018 -0.005659 -0.017940 -0.010993
0.95367 7.66531 11.19297 -0.004102 -0.000175 -0.000899
2.88020 7.68054 9.74976 -0.338854 0.027555 0.046700
0.96007 7.68054 5.64686 -0.017819 0.006691 -0.109997
4.04027 7.68168 14.57572 -0.000784 -0.012961 0.014827
0.94129 13.36034 12.48187 0.001034 0.014689 0.005081
2.88020 13.44094 8.39306 -0.141289 0.014380 0.056937
0.96007 13.44094 7.02047 -0.046926 0.048554 -0.098643
2.87986 13.42732 13.85310 -0.018120 -0.002173 0.000487
0.94897 11.46334 11.13114 0.002956 -0.004290 0.018874
2.88020 11.52081 9.74976 -0.075060 -0.060899 -0.033827
0.96007 11.52081 5.64686 0.046568 0.003963 0.014344
3.99454 11.54527 14.66181 -0.003162 -0.008475 0.011944
4.81936 1.82307 12.47504 0.009889 0.013705 -0.008895
6.72047 1.92013 8.39306 0.113158 0.017658 0.004579
4.80034 1.92013 7.02047 0.006204 -0.005789 -0.018551
6.70383 2.01301 13.88273 -0.017368 0.006458 0.001945
4.79816 -0.00262 11.04829 -0.000982 0.010188 -0.013983
6.72047 0.00000 9.74976 0.358041 -0.023827 -0.019821
4.80034 0.00000 5.64686 0.020803 0.000459 -0.006074
7.67317 -0.00251 14.59551 -0.003929 0.005861 0.031408
4.85139 5.73751 12.38159 0.000987 -0.006315 0.009123
6.72047 5.76040 8.39306 0.036417 -0.006643 0.016999
4.80034 5.76040 7.02047 0.005020 -0.012632 -0.069631
6.62198 5.74938 13.93851 0.005463 -0.016458 0.003152
4.79932 3.76975 11.10978 0.002848 -0.003661 0.002133
6.72047 3.84027 9.74976 -0.000803 -0.007648 -0.002330
4.80034 3.84027 5.64686 0.013809 0.011331 0.009845
6.21678 3.84288 15.33618 0.012622 -0.006594 -0.002142
4.85347 9.62262 12.36323 0.005610 0.012139 -0.006303
6.72047 9.60067 8.39306 -0.004725 -0.008086 0.031221
4.80034 9.60067 7.02047 0.002157 0.009353 -0.031110
6.59826 9.61930 13.94250 0.009989 -0.001160 0.006263
4.80350 7.67794 11.06789 0.005123 -0.012378 -0.012339
6.72047 7.68054 9.74976 0.365075 0.048725 0.026072
4.80034 7.68054 5.64686 0.016561 0.001066 0.116563
6.23645 7.68110 15.28370 -0.003316 -0.003103 0.004652
4.82162 13.53432 12.47523 0.013238 -0.015844 0.000111
6.72047 13.44094 8.39306 0.146201 0.008336 0.012788
4.80034 13.44094 7.02047 0.011010 -0.002831 0.000680
6.70414 13.34241 13.88717 0.001699 -0.007461 -0.004746
4.80050 11.59255 11.10837 -0.002278 -0.002152 0.008861
6.72047 11.52081 9.74976 0.082290 -0.059277 0.019055
4.80034 11.52081 5.64686 0.003423 -0.010494 -0.016073
6.22074 11.52477 15.35778 0.000523 0.000676 -0.005451
8.64526 2.01305 12.49529 0.002257 -0.004911 -0.013927
10.56074 1.92013 8.39306 -0.165620 -0.013528 -0.052275
8.64061 1.92013 7.02047 -0.023085 -0.007180 -0.112085
10.48082 1.77302 13.96302 -0.012432 -0.020574 -0.016743
8.63859 0.00241 11.18361 0.024903 -0.028732 0.013351
10.56074 0.00000 9.74976 -0.500842 0.093365 -0.038302
8.64061 0.00000 5.64686 -0.006879 0.004932 0.076937
9.88091 -0.04613 15.35625 -0.011751 0.034045 -0.009796
8.60318 5.75207 12.59046 -0.011583 0.016574 -0.003612
10.56074 5.76040 8.39306 0.054425 -0.031897 0.031858
8.64061 5.76040 7.02047 0.029212 -0.010446 0.023320
10.67151 5.69993 13.75543 0.013322 -0.031442 0.023027
8.64463 3.89781 11.11680 -0.010836 0.000100 -0.017050
10.56074 3.84027 9.74976 -0.063316 -0.092897 -0.017166
8.64061 3.84027 5.64686 -0.039569 -0.006300 0.049411
11.57372 3.72132 14.61686 -0.009983 0.026829 0.012473
8.59442 9.58201 12.62421 0.023581 -0.016411 0.013090
10.56074 9.60067 8.39306 0.196013 -0.029053 0.067722
8.64061 9.60067 7.02047 0.006816 0.037335 0.072413
10.47500 9.56852 14.18117 0.013792 -0.017783 -0.003419
8.63918 7.67212 11.20006 0.004668 -0.001286 0.007360
10.56074 7.68054 9.74976 -0.627787 0.105251 0.161208
8.64061 7.68054 5.64686 0.012639 -0.006794 -0.090156
11.28822 7.55690 15.14997 0.018314 -0.004037 0.010037
8.64271 13.34960 12.49220 0.016877 0.008085 -0.001029
10.56074 13.44094 8.39306 -0.172767 -0.021155 -0.086846
8.64061 13.44094 7.02047 -0.029838 0.088988 -0.105898
10.53548 13.54513 13.90598 -0.000616 -0.005773 0.011926
8.65241 11.45253 11.13790 0.017420 0.010911 0.029593
10.56074 11.52081 9.74976 -0.479588 0.060555 -0.199435
8.64061 11.52081 5.64686 -0.010062 0.003077 0.045141
11.23592 11.60899 15.19558 -0.012392 -0.006547 -0.012476
12.47482 1.86469 12.61557 0.008671 -0.010747 0.003153
14.40101 1.92013 8.39306 0.156443 0.019774 -0.082231
12.48088 1.92013 7.02047 0.026765 -0.003460 0.051740
14.41427 1.94664 13.97972 -0.003853 0.004161 -0.011332
12.47533 0.20268 11.01636 0.005841 -0.014129 0.023080
14.40101 0.00000 9.74976 0.407886 0.131865 0.016999
12.48088 0.00000 5.64686 -0.002630 -0.002020 -0.040653
15.07623 0.01546 15.17588 0.014700 0.002556 -0.020001
12.51004 5.56627 12.28437 -0.003365 -0.038713 0.015033
14.40101 5.76040 8.39306 -0.047265 -0.016941 0.004338
12.48088 5.76040 7.02047 -0.011733 0.015189 -0.019762
14.26708 5.60515 13.84556 0.016934 0.020235 0.014491
12.48157 3.64291 11.08779 0.003680 0.034796 -0.000646
14.40101 3.84027 9.74976 0.063525 -0.134519 -0.016340
12.48088 3.84027 5.64686 -0.024518 0.025359 -0.029101
13.80769 3.80639 15.33719 0.003697 -0.009951 0.033816
12.51786 8.27563 13.16480 -0.029368 -0.038672 0.059380
14.40101 9.60067 8.39306 -0.163023 -0.038245 0.041175
12.48088 9.60067 7.02047 -0.021616 -0.007558 -0.022906
14.49089 9.59551 14.19823 0.012502 -0.051868 -0.000702
12.48615 7.46991 11.01047 -0.002619 -0.020402 -0.074912
14.40101 7.68054 9.74976 0.600609 0.115726 0.093390
12.48088 7.68054 5.64686 0.063806 -0.000799 0.059423
13.73431 7.55676 15.13383 0.005801 -0.010287 0.013848
12.46996 13.86863 12.53627 -0.006101 0.019174 0.045408
14.40101 13.44094 8.39306 0.176213 -0.000891 -0.128259
12.48088 13.44094 7.02047 0.020757 -0.006898 0.088443
14.40490 13.51695 13.88901 0.000531 0.007216 0.008980
12.48245 12.19574 10.83888 -0.010202 -0.018483 0.015051
14.40101 11.52081 9.74976 0.462322 0.054521 -0.207008
12.48088 11.52081 5.64686 0.002387 -0.030894 -0.069635
13.70582 11.62184 15.21573 -0.013289 -0.037767 0.021737
12.47538 10.87473 12.92410 0.007677 -0.034863 0.003522
-----------------------------------------------------------------------------------
total drift: 0.026359 -0.004106 0.012366
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7095677573 eV
energy without entropy= -640.7309320218 energy(sigma->0) = -640.71668918
d Force = 0.4917679E-02[ 0.110E-02, 0.873E-02] d Energy = 0.4956957E-02-0.393E-04
d Force = 0.3880437E+01[ 0.390E+01, 0.386E+01] d Ewald = 0.3880473E+01-0.353E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2496: real time 0.2496
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004957 1 .order -0.004918 -0.008734 -0.001102
(g-gl).g = 0.419E-02 g.g = 0.427E-02 gl.gl = 0.656E-02
g(Force) = 0.427E-02 g(Stress)= 0.000E+00 ortho = 0.455E-04
gamma = 0.63832
trial = 2.03014
opt step = 2.32315 (harmonic = 2.32315) maximal distance =0.01629954
next E = -640.709608 (d E = -0.00500)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1950: real time 0.1956
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4469: real time 0.4528
LOOP+: cpu time 26.2605: real time 26.4365
----------------------------------------- Iteration 48( 1) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2179
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3478: real time 2.3622
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1233
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7186: real time 2.7399
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8265371E-05 (-0.3176887E-02)
number of electron 526.0000004 magnetization
augmentation part -22.6612312 magnetization
free energy = -0.640709560443E+03 energy without entropy= -0.640731011314E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0289: real time 0.0289
EDDAV: cpu time 2.6912: real time 2.7064
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1242
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0618: real time 3.0847
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.9794420E-04 (-0.1051498E-03)
number of electron 526.0000004 magnetization
augmentation part -22.6613234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8835
0.8835
free energy = -0.640709658387E+03 energy without entropy= -0.640731095810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.1730: real time 2.1872
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1166: real time 0.1245
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 2.5440: real time 2.5660
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.6691982E-05 (-0.1318596E-04)
number of electron 526.0000004 magnetization
augmentation part -22.6613204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6562
0.8827 0.4297
free energy = -0.640709665079E+03 energy without entropy= -0.640731117767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.8609: real time 1.8754
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1159: real time 0.1225
MIXING: cpu time 0.0077: real time 0.0077
--------------------------------------------
LOOP: cpu time 2.2313: real time 2.2523
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.1096693E-04 (-0.6020263E-05)
number of electron 526.0000004 magnetization
augmentation part -22.6613177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0729
1.7569 1.1622 0.2996
free energy = -0.640709654112E+03 energy without entropy= -0.640731061798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0289: real time 0.0289
EDDAV: cpu time 1.6740: real time 1.6875
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 1.9211: real time 1.9346
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5602415E-06 (-0.1006095E-05)
number of electron 526.0000004 magnetization
augmentation part -22.6613177 magnetization
free energy = -0.640709654672E+03 energy without entropy= -0.640731087188E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5564 2 -88.2834 3 -87.9978 4 -88.6661 5 -88.5745
6 -88.2875 7 -88.3695 8 -88.9757 9 -88.7956 10 -88.2971
11 -87.9938 12 -88.7380 13 -88.3606 14 -88.2862 15 -88.3493
16 -89.1211 17 -89.0330 18 -88.3008 19 -88.0163 20 -88.7545
21 -88.6563 22 -88.3522 23 -88.2971 24 -89.1588 25 -88.6176
26 -88.3015 27 -88.0039 28 -88.6997 29 -88.5094 30 -88.3498
31 -88.3375 32 -89.1537 33 -88.4916 34 -88.2648 35 -88.0061
36 -88.5122 37 -88.1937 38 -88.3000 39 -88.3083 40 -88.9381
41 -88.5105 42 -88.2877 43 -88.0272 44 -88.5240 45 -88.3720
46 -88.2761 47 -88.3186 48 -88.2334 49 -88.4965 50 -88.2876
51 -88.0291 52 -88.5432 53 -88.2744 54 -88.3232 55 -88.4224
56 -88.1338 57 -88.5243 58 -88.2789 59 -88.0208 60 -88.5204
61 -88.3971 62 -88.3350 63 -88.3413 64 -88.2470 65 -88.5106
66 -88.2743 67 -87.9771 68 -88.6026 69 -88.5688 70 -88.3259
71 -88.3384 72 -88.2089 73 -88.6483 74 -88.3179 75 -87.9964
76 -88.7010 77 -88.3548 78 -88.3138 79 -88.3343 80 -88.9562
81 -88.8454 82 -88.3697 83 -88.0315 84 -89.4560 85 -88.5765
86 -88.4369 87 -88.3075 88 -89.0592 89 -88.5382 90 -88.3234
91 -87.9951 92 -88.7056 93 -88.4642 94 -88.4567 95 -88.3623
96 -88.9464 97 -88.4924 98 -88.2704 99 -88.0134 100 -88.5364
101 -88.1997 102 -88.3294 103 -88.3266 104 -88.3668 105 -88.2541
106 -88.3307 107 -88.0057 108 -88.6744 109 -88.2995 110 -88.3094
111 -88.3348 112 -88.1178 113 -89.3022 114 -88.3734 115 -88.0119
116 -89.4597 117 -88.4673 118 -88.4382 119 -88.3566 120 -88.9889
121 -88.6187 122 -88.3203 123 -88.0329 124 -88.7479 125 -88.8444
126 -88.4786 127 -88.3175 128 -88.9477 129-106.5469
E-fermi : 0.6412 XC(G=0): -5.7616 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0357 2.00000
2 -21.0094 2.00000
3 -21.0078 2.00000
4 -20.9708 2.00000
5 -20.9647 2.00000
6 -11.7304 2.00000
7 -11.0731 2.00000
8 -10.8737 2.00000
9 -10.7692 2.00000
10 -10.4992 2.00000
11 -10.4926 2.00000
12 -10.4360 2.00000
13 -10.3326 2.00000
14 -10.0479 2.00000
15 -10.0317 2.00000
16 -10.0001 2.00000
17 -9.9451 2.00000
18 -9.8854 2.00000
19 -9.7497 2.00000
20 -9.5836 2.00000
21 -9.5639 2.00000
22 -9.4006 2.00000
23 -9.3745 2.00000
24 -9.3409 2.00000
25 -9.2966 2.00000
26 -9.2212 2.00000
27 -9.1828 2.00000
28 -9.0109 2.00000
29 -9.0100 2.00000
30 -8.9980 2.00000
31 -8.9206 2.00000
32 -8.8917 2.00000
33 -8.8615 2.00000
34 -8.8137 2.00000
35 -8.7694 2.00000
36 -8.7117 2.00000
37 -8.6681 2.00000
38 -8.6516 2.00000
39 -8.5913 2.00000
40 -8.5356 2.00000
41 -8.4717 2.00000
42 -8.4419 2.00000
43 -8.4397 2.00000
44 -8.4284 2.00000
45 -8.3579 2.00000
46 -8.3410 2.00000
47 -8.2905 2.00000
48 -8.2247 2.00000
49 -8.2088 2.00000
50 -8.2025 2.00000
51 -8.1604 2.00000
52 -8.1318 2.00000
53 -7.9337 2.00000
54 -7.8959 2.00000
55 -7.8068 2.00000
56 -7.8032 2.00000
57 -7.7413 2.00000
58 -7.6991 2.00000
59 -7.5989 2.00000
60 -7.4930 2.00000
61 -7.3359 2.00000
62 -7.2917 2.00000
63 -7.2496 2.00000
64 -7.2243 2.00000
65 -7.1199 2.00000
66 -7.0721 2.00000
67 -7.0522 2.00000
68 -6.9686 2.00000
69 -6.8415 2.00000
70 -6.7990 2.00000
71 -6.6220 2.00000
72 -6.6038 2.00000
73 -6.5798 2.00000
74 -6.4733 2.00000
75 -6.3998 2.00000
76 -6.2908 2.00000
77 -6.2549 2.00000
78 -6.1989 2.00000
79 -6.1577 2.00000
80 -6.1479 2.00000
81 -6.1309 2.00000
82 -6.0334 2.00000
83 -5.9362 2.00000
84 -5.9251 2.00000
85 -5.8805 2.00000
86 -5.7932 2.00000
87 -5.7492 2.00000
88 -5.7288 2.00000
89 -5.7147 2.00000
90 -5.7057 2.00000
91 -5.6905 2.00000
92 -5.6442 2.00000
93 -5.6100 2.00000
94 -5.5663 2.00000
95 -5.5472 2.00000
96 -5.5252 2.00000
97 -5.5138 2.00000
98 -5.4449 2.00000
99 -5.3822 2.00000
100 -5.3000 2.00000
101 -5.2627 2.00000
102 -5.2521 2.00000
103 -5.2298 2.00000
104 -5.0921 2.00000
105 -4.9912 2.00000
106 -4.9216 2.00000
107 -4.7860 2.00000
108 -4.6291 2.00000
109 -4.5163 2.00000
110 -4.5020 2.00000
111 -4.4729 2.00000
112 -4.3968 2.00000
113 -4.3784 2.00000
114 -4.3425 2.00000
115 -4.3158 2.00000
116 -4.2555 2.00000
117 -4.2135 2.00000
118 -4.1978 2.00000
119 -4.0227 2.00000
120 -4.0085 2.00000
121 -3.9213 2.00000
122 -3.8456 2.00000
123 -3.8139 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1231
FORLOC: cpu time 0.2394: real time 0.2394
FORNL : cpu time 0.4201: real time 0.4235
STRESS: cpu time 1.2799: real time 1.2847
FORCOR: cpu time 0.4579: real time 0.4578
FORHAR: cpu time 0.2787: real time 0.2787
MIXING: cpu time 0.0081: real time 0.0081
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37564.20844 38906.93860-48066.98822 -6.58925 -110.00964 73.59501
Hartree 41158.97944 41806.56960-39945.29590 -5.33984 -66.15201 17.41541
E(xc) -1670.52162 -1671.98482 -1670.84409 -0.00693 -0.11716 -0.36620
Local -85273.06245-87357.32225 81459.66210 12.14349 175.54257 -98.78656
n-local 5047.39633 5148.84871 5020.08368 0.10147 -1.95165 13.43580
augment -575.25064 -593.55626 -577.59284 -0.00971 0.76864 -1.34471
Kinetic 3598.41742 3682.89181 3651.62817 -0.14756 0.51846 -4.27610
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.1812951 46.0371641 -5.6953185 0.1516701 -1.4007952 -0.3273504
in kB -8.5212622 14.9837793 -1.8536632 0.0493643 -0.4559188 -0.1065432
external PRESSURE = 1.5362846 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.120E+02 0.232E+01 -.737E+02 -.391E-12 -.497E-13 0.159E-11 -.120E+02 -.232E+01 0.737E+02 0.104E-02 0.254E-02 0.456E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92237 2.01648 12.51131 0.009005 -0.000185 -0.026003
2.88020 1.92013 8.39306 -0.104452 0.007962 0.033524
0.96007 1.92013 7.02047 -0.018179 -0.012009 -0.122774
2.88292 1.95167 13.85009 0.010791 -0.006663 0.012477
0.95525 0.01683 11.18005 -0.007545 -0.032922 0.016579
2.88020 0.00000 9.74976 -0.438560 0.013590 -0.044607
0.96007 0.00000 5.64686 0.058406 0.001577 0.116062
1.96875 0.00943 14.75165 0.022472 0.007794 0.020974
0.93197 5.75269 12.59041 0.002421 0.009734 -0.020279
2.88020 5.76040 8.39306 -0.045894 -0.023433 0.051252
0.96007 5.76040 7.02047 -0.022513 -0.035867 0.024809
2.94293 5.76032 13.87815 0.013368 -0.015874 -0.003161
0.95887 3.89568 11.11884 0.010280 0.001001 -0.019009
2.88020 3.84027 9.74976 -0.021198 0.005951 -0.036786
0.96007 3.84027 5.64686 0.062279 0.016589 0.058075
3.99308 3.84295 14.64685 -0.027861 0.007439 0.013571
0.96414 9.58450 12.59461 -0.022057 0.003332 0.015258
2.88020 9.60067 8.39306 -0.015238 0.012592 0.070533
0.96007 9.60067 7.02047 -0.039137 0.046149 0.079070
2.97306 9.62097 13.86997 -0.008245 -0.018186 -0.010667
0.95344 7.66509 11.19314 -0.002190 -0.001037 -0.000875
2.88020 7.68054 9.74976 -0.339527 0.027106 0.048629
0.96007 7.68054 5.64686 -0.017927 0.006495 -0.110048
4.04036 7.68134 14.57536 0.000952 -0.014191 0.016756
0.94171 13.36021 12.48153 -0.000419 0.017757 0.004854
2.88020 13.44094 8.39306 -0.141331 0.014512 0.057084
0.96007 13.44094 7.02047 -0.046953 0.048292 -0.098832
2.87995 13.42707 13.85298 -0.021359 -0.001128 0.002177
0.94895 11.46327 11.13113 0.003610 -0.007612 0.018943
2.88020 11.52081 9.74976 -0.073916 -0.061295 -0.032721
0.96007 11.52081 5.64686 0.046097 0.003919 0.014157
3.99465 11.54500 14.66108 -0.000287 -0.008590 0.014702
4.81917 1.82290 12.47572 0.013221 0.015912 -0.011888
6.72047 1.92013 8.39306 0.113295 0.017676 0.004556
4.80034 1.92013 7.02047 0.006217 -0.005506 -0.018828
6.70442 2.01302 13.88291 -0.024985 0.006446 0.002736
4.79822 -0.00271 11.04861 -0.002125 0.012402 -0.016057
6.72047 0.00000 9.74976 0.356436 -0.023716 -0.020056
4.80034 0.00000 5.64686 0.020818 0.000564 -0.005933
7.67322 -0.00272 14.59541 -0.002525 0.005867 0.032355
4.85167 5.73740 12.38170 -0.000460 -0.005062 0.009751
6.72047 5.76040 8.39306 0.036254 -0.006661 0.016850
4.80034 5.76040 7.02047 0.005019 -0.012783 -0.070193
6.62231 5.74928 13.93866 0.004673 -0.018603 0.003862
4.79938 3.76974 11.10995 0.002115 -0.006644 0.002012
6.72047 3.84027 9.74976 0.001303 -0.006980 -0.000121
4.80034 3.84027 5.64686 0.013868 0.011475 0.010209
6.21690 3.84275 15.33676 0.013586 -0.005955 -0.004124
4.85376 9.62229 12.36333 0.004169 0.015046 -0.007924
6.72047 9.60067 8.39306 -0.004785 -0.008079 0.031206
4.80034 9.60067 7.02047 0.002057 0.009126 -0.031370
6.59809 9.61902 13.94264 0.013597 0.001625 0.007407
4.80354 7.67793 11.06805 0.005497 -0.014650 -0.015027
6.72047 7.68054 9.74976 0.364443 0.048049 0.026835
4.80034 7.68054 5.64686 0.016631 0.000873 0.117143
6.23672 7.68092 15.28374 -0.005886 -0.003602 0.005104
4.82130 13.53441 12.47549 0.019613 -0.017490 0.000891
6.72047 13.44094 8.39306 0.146293 0.008343 0.012768
4.80034 13.44094 7.02047 0.010910 -0.002929 0.000775
6.70450 13.34211 13.88718 -0.003638 -0.006421 -0.006976
4.80053 11.59250 11.10874 -0.002707 -0.002873 0.006903
6.72047 11.52081 9.74976 0.079852 -0.059643 0.018743
4.80034 11.52081 5.64686 0.003568 -0.010704 -0.016079
6.22080 11.52487 15.35800 -0.001076 -0.002137 -0.006648
8.64506 2.01263 12.49515 0.008926 -0.001060 -0.013166
10.56074 1.92013 8.39306 -0.165097 -0.013504 -0.052033
8.64061 1.92013 7.02047 -0.023051 -0.006754 -0.112229
10.48169 1.77371 13.96265 -0.018814 -0.029617 -0.015949
8.63869 0.00246 11.18312 0.023770 -0.032129 0.016997
10.56074 0.00000 9.74976 -0.499490 0.092528 -0.040688
8.64061 0.00000 5.64686 -0.006735 0.004875 0.077361
9.88096 -0.04654 15.35608 -0.009358 0.039080 -0.014804
8.60373 5.75162 12.59097 -0.014577 0.020233 -0.004548
10.56074 5.76040 8.39306 0.054745 -0.031781 0.031863
8.64061 5.76040 7.02047 0.029251 -0.010589 0.023263
10.67153 5.70004 13.75636 0.018242 -0.032196 0.025408
8.64483 3.89797 11.11714 -0.013012 -0.004660 -0.019969
10.56074 3.84027 9.74976 -0.065369 -0.092673 -0.018012
8.64061 3.84027 5.64686 -0.039327 -0.006385 0.049378
11.57498 3.72135 14.61695 -0.015415 0.030065 0.012240
8.59433 9.58186 12.62434 0.023639 -0.019121 0.013284
10.56074 9.60067 8.39306 0.196797 -0.028568 0.068003
8.64061 9.60067 7.02047 0.007006 0.037000 0.072410
10.47512 9.56834 14.18135 0.013957 -0.024037 -0.005008
8.63905 7.67167 11.20018 0.006290 0.000176 0.008464
10.56074 7.68054 9.74976 -0.627096 0.104046 0.163937
8.64061 7.68054 5.64686 0.012690 -0.006952 -0.089927
11.28837 7.55673 15.15203 0.017387 -0.001476 0.002802
8.64233 13.34938 12.49165 0.018817 0.006907 -0.002675
10.56074 13.44094 8.39306 -0.173059 -0.020676 -0.086670
8.64061 13.44094 7.02047 -0.029698 0.088522 -0.106193
10.53496 13.54449 13.90571 -0.000220 -0.004330 0.012345
8.65223 11.45187 11.13756 0.019272 0.014836 0.032208
10.56074 11.52081 9.74976 -0.480169 0.059538 -0.200634
8.64061 11.52081 5.64686 -0.009954 0.003194 0.045049
11.23567 11.60846 15.19474 -0.007032 -0.004542 -0.014440
12.47488 1.86437 12.61403 0.010120 -0.018430 0.009894
14.40101 1.92013 8.39306 0.155916 0.019845 -0.081994
12.48088 1.92013 7.02047 0.026844 -0.003052 0.051490
14.41367 1.94738 13.97948 -0.006015 0.005110 -0.010482
12.47542 0.20110 11.01640 0.005527 -0.009519 0.024507
14.40101 0.00000 9.74976 0.407594 0.130572 0.014167
12.48088 0.00000 5.64686 -0.002683 -0.002062 -0.040592
15.07616 0.01576 15.17468 0.013894 -0.001502 -0.021796
12.50997 5.56563 12.28489 -0.007927 -0.050018 0.013354
14.40101 5.76040 8.39306 -0.047256 -0.017009 0.004406
12.48088 5.76040 7.02047 -0.011680 0.015107 -0.019960
14.26644 5.60497 13.84582 0.020859 0.020311 0.019418
12.48142 3.64214 11.08740 0.005195 0.045100 -0.000443
14.40101 3.84027 9.74976 0.064749 -0.134553 -0.015564
12.48088 3.84027 5.64686 -0.024489 0.025240 -0.029089
13.80799 3.80671 15.33866 0.007348 -0.012175 0.031892
12.51769 8.27366 13.16492 -0.028389 -0.034801 0.076238
14.40101 9.60067 8.39306 -0.163698 -0.037982 0.041497
12.48088 9.60067 7.02047 -0.021637 -0.007940 -0.023221
14.49085 9.59495 14.19880 0.014643 -0.051670 -0.004155
12.48601 7.46835 11.01106 -0.001303 -0.013381 -0.090051
14.40101 7.68054 9.74976 0.596550 0.114556 0.096488
12.48088 7.68054 5.64686 0.063912 -0.000794 0.059572
13.73485 7.55634 15.13524 0.002029 -0.009005 0.008994
12.46970 13.86738 12.53643 -0.004687 0.020593 0.047355
14.40101 13.44094 8.39306 0.176750 -0.000799 -0.128155
12.48088 13.44094 7.02047 0.020807 -0.007009 0.088150
14.40525 13.51605 13.88865 -0.000779 0.013805 0.009211
12.48243 12.19520 10.83905 -0.010578 -0.018826 0.012117
14.40101 11.52081 9.74976 0.462642 0.054749 -0.208066
12.48088 11.52081 5.64686 0.002476 -0.030766 -0.069598
13.70586 11.62172 15.21506 -0.017623 -0.042192 0.022091
12.47583 10.87284 12.92301 0.007429 -0.037218 0.011654
-----------------------------------------------------------------------------------
total drift: 0.025372 -0.002666 0.012169
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7096546721 eV
energy without entropy= -640.7310871877 energy(sigma->0) = -640.71679884
d Force = 0.7951434E-04[ 0.386E-07, 0.159E-03] d Energy = 0.8691482E-04-0.740E-05
d Force = 0.5629204E+00[ 0.563E+00, 0.563E+00] d Ewald = 0.5629212E+00-0.806E-06
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2498: real time 0.2497
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1950: real time 0.1950
FEWALD: cpu time 0.0144: real time 0.0144
ORTHCH: cpu time 0.4441: real time 0.4496
LOOP+: cpu time 16.2248: real time 16.3457
----------------------------------------- Iteration 49( 1) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0286
EDDAV: cpu time 2.3539: real time 2.3672
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1236
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7240: real time 2.7447
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1008273E-03 (-0.1353021E+00)
number of electron 526.0000027 magnetization
augmentation part -22.6628445 magnetization
free energy = -0.640709754939E+03 energy without entropy= -0.640731956095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2170
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6983: real time 2.7119
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1233
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0683: real time 3.0890
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.3778456E-02 (-0.4182621E-02)
number of electron 526.0000027 magnetization
augmentation part -22.6609457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8879
0.8879
free energy = -0.640713533395E+03 energy without entropy= -0.640735711111E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2177
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.8074: real time 2.8210
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1241
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.1781: real time 3.1993
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.4008079E-04 (-0.1431206E-03)
number of electron 526.0000027 magnetization
augmentation part -22.6612310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0777
1.0777 1.0777
free energy = -0.640713493314E+03 energy without entropy= -0.640735497465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 2.7701: real time 2.7836
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1157: real time 0.1232
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.1405: real time 3.1615
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2837439E-04 (-0.4085560E-04)
number of electron 526.0000027 magnetization
augmentation part -22.6612471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1146
1.3988 1.3988 0.5462
free energy = -0.640713521688E+03 energy without entropy= -0.640735509597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7317: real time 2.7444
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1159: real time 0.1247
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.1027: real time 3.1241
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.3412042E-04 (-0.4351487E-04)
number of electron 526.0000027 magnetization
augmentation part -22.6612476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1587
2.3232 0.9775 0.9775 0.3566
free energy = -0.640713487568E+03 energy without entropy= -0.640735405697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2171
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6633: real time 2.6783
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1228
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 3.0346: real time 3.0562
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2336732E-05 (-0.2588972E-04)
number of electron 526.0000027 magnetization
augmentation part -22.6612931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0436
2.4667 0.9950 0.9950 0.4682 0.2931
free energy = -0.640713489905E+03 energy without entropy= -0.640735540394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 7) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 1.9964: real time 2.0103
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1167: real time 0.1242
MIXING: cpu time 0.0089: real time 0.0089
--------------------------------------------
LOOP: cpu time 2.3691: real time 2.3905
eigenvalue-minimisations : 520
total energy-change (2. order) : 0.1632154E-04 (-0.6813864E-05)
number of electron 526.0000027 magnetization
augmentation part -22.6612840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0510
2.4717 1.1261 1.1261 0.9053 0.3824 0.2943
free energy = -0.640713473583E+03 energy without entropy= -0.640735425171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 8) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2177
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.6741: real time 1.6878
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 1.9212: real time 1.9349
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3186869E-08 (-0.1021647E-05)
number of electron 526.0000027 magnetization
augmentation part -22.6612840 magnetization
free energy = -0.640713473586E+03 energy without entropy= -0.640735444760E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5563 2 -88.2836 3 -87.9982 4 -88.6663 5 -88.5724
6 -88.2873 7 -88.3695 8 -88.9679 9 -88.7962 10 -88.2970
11 -87.9937 12 -88.7383 13 -88.3597 14 -88.2874 15 -88.3492
16 -89.1235 17 -89.0326 18 -88.3009 19 -88.0170 20 -88.7535
21 -88.6574 22 -88.3533 23 -88.2976 24 -89.1583 25 -88.6168
26 -88.3016 27 -88.0034 28 -88.7002 29 -88.5095 30 -88.3507
31 -88.3380 32 -89.1555 33 -88.4919 34 -88.2649 35 -88.0064
36 -88.5112 37 -88.1955 38 -88.3003 39 -88.3087 40 -88.9354
41 -88.5118 42 -88.2873 43 -88.0273 44 -88.5230 45 -88.3721
46 -88.2761 47 -88.3185 48 -88.2332 49 -88.4961 50 -88.2881
51 -88.0294 52 -88.5434 53 -88.2751 54 -88.3237 55 -88.4232
56 -88.1338 57 -88.5248 58 -88.2785 59 -88.0207 60 -88.5215
61 -88.3968 62 -88.3355 63 -88.3411 64 -88.2467 65 -88.5100
66 -88.2753 67 -87.9775 68 -88.5996 69 -88.5671 70 -88.3242
71 -88.3388 72 -88.2103 73 -88.6516 74 -88.3174 75 -87.9961
76 -88.7047 77 -88.3548 78 -88.3136 79 -88.3338 80 -88.9580
81 -88.8456 82 -88.3697 83 -88.0316 84 -89.4527 85 -88.5780
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91 -87.9946 92 -88.7055 93 -88.4637 94 -88.4544 95 -88.3615
96 -88.9472 97 -88.4793 98 -88.2715 99 -88.0134 100 -88.5356
101 -88.1934 102 -88.3269 103 -88.3272 104 -88.3742 105 -88.2586
106 -88.3304 107 -88.0056 108 -88.6756 109 -88.2964 110 -88.3092
111 -88.3341 112 -88.1171 113 -89.3073 114 -88.3740 115 -88.0124
116 -89.4582 117 -88.4750 118 -88.4375 119 -88.3572 120 -88.9870
121 -88.6160 122 -88.3178 123 -88.0324 124 -88.7487 125 -88.8422
126 -88.4773 127 -88.3175 128 -88.9495 129-106.5438
E-fermi : 0.6410 XC(G=0): -5.7624 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.0057 2.00000
3 -21.0042 2.00000
4 -20.9675 2.00000
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213 -0.9427 2.00000
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236 -0.0790 2.00000
237 -0.0343 2.00002
238 -0.0150 2.00004
239 0.0146 2.00009
240 0.0528 2.00026
241 0.0604 2.00032
242 0.0711 2.00042
243 0.0977 2.00083
244 0.1152 2.00127
245 0.1384 2.00218
246 0.1735 2.00464
247 0.2050 2.00857
248 0.2366 2.01489
249 0.3678 2.06588
250 0.3730 2.06743
251 0.3859 2.07017
252 0.4027 2.07056
253 0.4123 2.06865
254 0.4430 2.04815
255 0.4948 1.94051
256 0.4954 1.93862
257 0.5055 1.90344
258 0.5090 1.89049
259 0.5213 1.83895
260 0.5342 1.77642
261 0.5421 1.73403
262 0.5625 1.61130
263 0.5759 1.52036
264 0.5958 1.37244
265 0.7799 0.08406
266 0.7853 0.06568
267 0.8657 -0.06728
268 1.0035 -0.02790
269 1.1167 -0.00392
270 1.1612 -0.00146
271 1.2907 -0.00004
272 1.2921 -0.00004
273 1.3490 -0.00001
274 1.3860 -0.00000
275 1.3928 -0.00000
276 1.4264 -0.00000
277 1.4610 -0.00000
278 1.4920 -0.00000
279 1.5084 -0.00000
280 1.5322 -0.00000
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282 1.6161 -0.00000
283 1.6817 -0.00000
284 1.9110 -0.00000
285 1.9484 -0.00000
286 2.0439 -0.00000
287 2.0695 -0.00000
288 2.0942 -0.00000
289 2.1000 -0.00000
290 2.1610 -0.00000
291 2.2378 -0.00000
292 2.2407 -0.00000
293 2.2912 -0.00000
294 2.3140 -0.00000
295 2.3482 -0.00000
296 2.3860 -0.00000
297 2.4146 -0.00000
298 2.4760 -0.00000
299 2.5094 -0.00000
300 2.5785 -0.00000
301 2.6055 -0.00000
302 2.6457 -0.00000
303 2.6747 -0.00000
304 2.7171 -0.00000
305 2.7344 -0.00000
306 2.7437 -0.00000
307 2.8117 -0.00000
308 2.8366 -0.00000
309 2.8714 -0.00000
310 2.8828 -0.00000
311 2.8933 -0.00000
312 2.9129 -0.00000
313 2.9455 -0.00000
314 2.9567 -0.00000
315 3.0159 -0.00000
316 3.0391 -0.00000
317 3.0635 -0.00000
318 3.0806 -0.00000
319 3.0974 -0.00000
320 3.1121 -0.00000
321 3.1295 -0.00000
322 3.1467 -0.00000
323 3.1759 -0.00000
324 3.1837 -0.00000
325 3.2182 -0.00000
326 3.2359 -0.00000
327 3.2642 -0.00000
328 3.3000 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.000 0.001 -0.004 0.001 0.002
26.561 37.067 -0.003 0.001 0.002 -0.006 0.001 0.003
-0.002 -0.003 4.269 -0.000 -0.000 7.960 -0.001 -0.000
0.000 0.001 -0.000 4.270 0.000 -0.001 7.962 0.001
0.001 0.002 -0.000 0.000 4.270 -0.000 0.001 7.961
-0.004 -0.006 7.960 -0.001 -0.000 14.852 -0.001 -0.001
0.001 0.001 -0.001 7.962 0.001 -0.001 14.855 0.001
0.002 0.003 -0.000 0.001 7.961 -0.001 0.001 14.854
total augmentation occupancy for first ion, spin component: 1
5.809 -2.230 0.049 0.004 0.073 -0.013 -0.009 -0.023
-2.230 0.993 -0.003 -0.014 -0.071 -0.003 0.011 0.017
0.049 -0.003 3.276 -0.117 0.012 -0.789 0.034 -0.001
0.004 -0.014 -0.117 3.159 -0.036 0.034 -0.773 0.007
0.073 -0.071 0.012 -0.036 3.116 -0.001 0.007 -0.752
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-0.023 0.017 -0.001 0.007 -0.752 -0.000 -0.002 0.190
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1232
FORLOC: cpu time 0.2393: real time 0.2393
FORNL : cpu time 0.4169: real time 0.4189
STRESS: cpu time 1.2801: real time 1.2851
FORCOR: cpu time 0.4572: real time 0.4571
FORHAR: cpu time 0.2788: real time 0.2788
MIXING: cpu time 0.0094: real time 0.0094
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37554.15729 38897.00178-48057.19827 -7.40921 -112.70653 73.67535
Hartree 41149.25914 41797.59423-39936.47726 -5.80547 -67.26202 17.37222
E(xc) -1670.48456 -1671.94776 -1670.80203 -0.00678 -0.11227 -0.36597
Local -85253.15324-87338.37661 81441.12535 13.39746 179.29156 -98.86999
n-local 5047.30730 5148.72534 5019.92322 0.07613 -2.22888 13.48166
augment -575.26163 -593.57954 -577.57135 -0.00758 0.79588 -1.35327
Kinetic 3598.26320 3682.93694 3651.29393 -0.12723 0.73433 -4.32767
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.2607091 46.0061563 -6.0546341 0.1173219 -1.4879376 -0.3876705
in kB -8.5471092 14.9736872 -1.9706101 0.0381849 -0.4842811 -0.1261757
external PRESSURE = 1.4853226 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.275E+01 0.679E+02 -.162E+03 0.291E+01 -.684E+02 0.160E+03 -.161E+00 0.481E+00 0.173E+01 -.506E-03 -.193E-03 0.323E-02
-.691E+01 0.495E+01 0.159E+03 0.703E+01 -.512E+01 -.159E+03 -.278E+00 0.139E+00 0.870E-01 0.501E-03 0.515E-03 0.173E-02
-.246E+00 0.312E+01 0.245E+03 0.196E+00 -.303E+01 -.245E+03 0.307E-01 -.108E+00 0.762E+00 -.192E-02 0.151E-02 0.130E-02
-.105E+03 0.312E+02 -.290E+03 0.105E+03 -.311E+02 0.290E+03 -.333E+00 -.132E+00 -.295E+00 0.666E-03 -.854E-03 0.125E-02
0.333E+00 0.762E+01 0.181E+01 -.136E+00 -.100E+02 -.182E+01 -.189E+00 0.241E+01 0.664E-01 -.800E-03 -.186E-02 -.189E-02
-.153E+02 0.397E+01 0.653E+02 0.149E+02 -.420E+01 -.661E+02 0.103E+01 0.350E+00 0.930E+00 0.141E-03 -.155E-02 0.971E-03
0.586E-02 0.163E+01 0.318E+03 0.178E+00 -.167E+01 -.320E+03 -.118E+00 0.326E-01 0.172E+01 -.135E-02 -.161E-02 0.319E-03
-.532E+02 0.294E+02 -.346E+03 0.543E+02 -.298E+02 0.346E+03 -.109E+01 0.429E+00 0.757E-01 -.109E-03 -.449E-03 0.898E-03
-.942E+00 -.646E+02 -.142E+03 0.865E+00 0.665E+02 0.141E+03 0.832E-01 -.187E+01 0.136E+01 -.400E-03 0.559E-03 0.365E-03
-.103E+02 -.598E+01 0.162E+03 0.105E+02 0.585E+01 -.162E+03 -.698E-01 0.134E+00 -.296E+00 0.168E-02 0.160E-02 0.734E-03
-.203E+00 -.298E+01 0.247E+03 0.220E+00 0.300E+01 -.248E+03 0.399E-02 -.255E-01 0.888E+00 -.475E-03 -.547E-04 0.104E-02
-.337E+02 -.304E+02 -.251E+03 0.343E+02 0.315E+02 0.250E+03 -.639E+00 -.117E+01 0.860E+00 0.767E-03 0.592E-03 -.311E-03
-.934E+00 -.416E+02 0.616E+02 0.873E+00 0.413E+02 -.618E+02 0.646E-01 0.300E+00 0.159E+00 -.721E-03 -.686E-03 0.573E-03
-.229E+02 0.747E+01 0.803E+02 0.234E+02 -.693E+01 -.814E+02 0.213E-01 -.487E+00 0.884E+00 0.236E-03 0.643E-03 0.102E-02
-.179E+00 0.373E+00 0.320E+03 0.191E+00 -.361E+00 -.322E+03 -.666E-02 -.426E-01 0.225E+01 -.209E-02 0.863E-03 -.378E-03
-.655E+02 -.293E+02 -.387E+03 0.666E+02 0.296E+02 0.387E+03 -.106E+01 -.302E+00 -.821E+00 0.764E-04 -.578E-03 0.685E-03
-.535E+01 0.117E+02 -.478E+03 0.531E+01 -.902E+01 0.471E+03 0.653E-01 -.275E+01 0.733E+01 -.242E-02 0.393E-02 -.164E-02
-----------------------------------------------------------------------------------------------
0.121E+02 0.236E+01 -.737E+02 -.455E-12 0.203E-12 0.131E-11 -.120E+02 -.235E+01 0.737E+02 0.466E-03 -.617E-02 -.114E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92219 2.01486 12.51133 0.002478 -0.002817 -0.020215
2.88020 1.92013 8.39306 -0.104908 0.006711 0.034626
0.96007 1.92013 7.02047 -0.018589 -0.010375 -0.121649
2.88143 1.94964 13.85171 0.021998 0.006992 0.008866
0.95361 0.01469 11.17991 0.011848 -0.005558 0.006556
2.88020 0.00000 9.74976 -0.444111 0.013346 -0.039817
0.96007 0.00000 5.64686 0.059472 0.000506 0.115775
1.97127 0.00803 14.75537 0.017123 0.002831 0.022817
0.92855 5.75196 12.59087 0.020575 0.009347 -0.014675
2.88020 5.76040 8.39306 -0.046125 -0.023589 0.052010
0.96007 5.76040 7.02047 -0.022416 -0.035419 0.023662
2.94231 5.75778 13.87693 0.004898 -0.004437 -0.003328
0.95881 3.89511 11.12027 0.007865 -0.002275 -0.032659
2.88020 3.84027 9.74976 -0.020308 0.007312 -0.026341
0.96007 3.84027 5.64686 0.061398 0.015751 0.058098
3.99177 3.84212 14.64757 -0.003023 -0.005982 0.020106
0.96285 9.58348 12.59730 -0.013378 -0.008594 -0.005770
2.88020 9.60067 8.39306 -0.014088 0.012486 0.072612
0.96007 9.60067 7.02047 -0.038579 0.045184 0.079532
2.97390 9.61729 13.86780 -0.000045 -0.009561 0.001073
0.95203 7.66382 11.19395 0.009428 0.011931 -0.001611
2.88020 7.68054 9.74976 -0.346000 0.024569 0.055766
0.96007 7.68054 5.64686 -0.017102 0.005567 -0.109223
4.04094 7.67808 14.57514 0.003440 -0.013564 0.017677
0.94387 13.36134 12.48021 -0.021823 -0.006547 0.006964
2.88020 13.44094 8.39306 -0.139896 0.015061 0.058396
0.96007 13.44094 7.02047 -0.046846 0.047892 -0.098669
2.87825 13.42565 13.85256 0.002362 -0.002755 0.015753
0.94922 11.46212 11.13299 -0.001919 -0.006879 0.005783
2.88020 11.52081 9.74976 -0.071077 -0.065400 -0.019557
0.96007 11.52081 5.64686 0.044093 0.003792 0.014144
3.99519 11.54274 14.65874 -0.008809 -0.010194 0.012349
4.81951 1.82356 12.47804 0.006646 0.003565 -0.017536
6.72047 1.92013 8.39306 0.114465 0.017127 0.004946
4.80034 1.92013 7.02047 0.006400 -0.005098 -0.018099
6.70499 2.01370 13.88412 -0.013117 -0.010763 -0.000260
4.79831 -0.00192 11.04866 -0.002574 0.000761 0.004217
6.72047 0.00000 9.74976 0.366959 -0.025098 -0.015130
4.80034 0.00000 5.64686 0.020883 0.000022 -0.006876
7.67324 -0.00327 14.59818 -0.020291 0.010349 0.015187
4.85307 5.73633 12.38324 0.001478 0.000592 0.001346
6.72047 5.76040 8.39306 0.035509 -0.006542 0.015884
4.80034 5.76040 7.02047 0.005212 -0.013524 -0.071497
6.62451 5.74688 13.93982 -0.007522 -0.011378 0.009587
4.79990 3.76905 11.11101 -0.004415 -0.002967 -0.005400
6.72047 3.84027 9.74976 -0.000148 -0.005649 0.001067
4.80034 3.84027 5.64686 0.014281 0.011578 0.010125
6.21890 3.84147 15.33940 -0.009560 0.001030 -0.007755
4.85570 9.62206 12.36309 0.000602 -0.007050 -0.008190
6.72047 9.60067 8.39306 -0.004831 -0.006855 0.032313
4.80034 9.60067 7.02047 0.001582 0.008776 -0.031656
6.59855 9.61775 13.94413 0.021110 0.007137 0.004692
4.80429 7.67640 11.06736 -0.001924 -0.006580 -0.000012
6.72047 7.68054 9.74976 0.373615 0.042648 0.026659
4.80034 7.68054 5.64686 0.017001 0.000800 0.118319
6.23758 7.67962 15.28445 -0.011057 -0.009890 0.003461
4.82159 13.53307 12.47692 0.014894 0.009904 -0.006401
6.72047 13.44094 8.39306 0.145004 0.007536 0.013546
4.80034 13.44094 7.02047 0.010684 -0.003296 0.001359
6.70602 13.33993 13.88654 -0.000023 0.013253 -0.006513
4.80040 11.59196 11.11139 0.000719 0.000639 -0.024373
6.72047 11.52081 9.74976 0.080514 -0.060874 0.033909
4.80034 11.52081 5.64686 0.004520 -0.011104 -0.017141
6.22100 11.52514 15.35847 -0.003047 -0.013757 -0.006710
8.64493 2.01028 12.49310 0.012049 0.008802 -0.000403
10.56074 1.92013 8.39306 -0.161834 -0.012833 -0.048650
8.64061 1.92013 7.02047 -0.023285 -0.006651 -0.111918
10.48433 1.77440 13.95914 -0.004208 -0.000466 -0.018441
8.64157 -0.00050 11.18229 -0.009400 -0.006976 0.007170
10.56074 0.00000 9.74976 -0.472570 0.086494 -0.043906
8.64061 0.00000 5.64686 -0.006621 0.004623 0.077349
9.88027 -0.04479 15.35371 0.010188 0.023612 -0.023339
8.60516 5.75132 12.59319 0.003437 0.002630 0.000041
10.56074 5.76040 8.39306 0.052781 -0.031473 0.028318
8.64061 5.76040 7.02047 0.029208 -0.011787 0.021744
10.67346 5.69739 13.76380 -0.016037 0.019037 0.006372
8.64460 3.89834 11.11691 -0.009368 -0.013507 -0.010183
10.56074 3.84027 9.74976 -0.076864 -0.087925 -0.025424
8.64061 3.84027 5.64686 -0.038457 -0.006630 0.049429
11.58008 3.72456 14.61863 -0.026862 -0.042909 0.022580
8.59628 9.57915 12.62634 0.012408 -0.014726 0.008755
10.56074 9.60067 8.39306 0.196635 -0.025791 0.068153
8.64061 9.60067 7.02047 0.007725 0.035306 0.072475
10.47713 9.56502 14.18182 0.005321 -0.038781 -0.000713
8.63903 7.66933 11.20168 0.011137 0.013962 -0.001791
10.56074 7.68054 9.74976 -0.651896 0.102859 0.154549
8.64061 7.68054 5.64686 0.011929 -0.006949 -0.088599
11.29094 7.55567 15.16310 -0.012170 -0.013598 0.007121
8.64226 13.34896 12.48850 0.014696 -0.006023 0.019773
10.56074 13.44094 8.39306 -0.174432 -0.017611 -0.085521
8.64061 13.44094 7.02047 -0.029985 0.086444 -0.106588
10.53218 13.54067 13.90555 -0.005224 0.018949 0.028885
8.65325 11.44988 11.13899 0.010896 0.004488 0.016889
10.56074 11.52081 9.74976 -0.488484 0.052834 -0.204940
8.64061 11.52081 5.64686 -0.009984 0.004353 0.044444
11.23363 11.60518 15.18885 0.024474 -0.005884 -0.012997
12.47626 1.86085 12.60689 -0.007843 -0.016216 0.021299
14.40101 1.92013 8.39306 0.152350 0.020119 -0.078237
12.48088 1.92013 7.02047 0.026882 -0.002515 0.050610
14.40994 1.95177 13.97717 0.003171 0.009668 0.003907
12.47647 0.19183 11.01906 -0.002949 0.009729 0.001588
14.40101 0.00000 9.74976 0.401513 0.118889 0.008495
12.48088 0.00000 5.64686 -0.003442 -0.002657 -0.039653
15.07717 0.01718 15.16618 0.014275 -0.003380 -0.029763
12.50882 5.55725 12.28896 -0.001678 0.030379 0.005335
14.40101 5.76040 8.39306 -0.044610 -0.018424 0.001898
12.48088 5.76040 7.02047 -0.011638 0.015948 -0.020425
14.26516 5.60607 13.84917 0.022577 -0.016497 0.030317
12.48118 3.64264 11.08530 0.006915 -0.014104 -0.001548
14.40101 3.84027 9.74976 0.076196 -0.129874 -0.018146
12.48088 3.84027 5.64686 -0.024382 0.024060 -0.028956
13.81029 3.80716 15.34964 0.019267 -0.007706 -0.003283
12.51395 8.25979 13.17324 -0.005933 -0.054303 -0.036350
14.40101 9.60067 8.39306 -0.164526 -0.035373 0.042437
12.48088 9.60067 7.02047 -0.022043 -0.009045 -0.023937
14.49214 9.58681 14.20138 -0.003023 -0.009072 -0.002280
12.48517 7.45877 11.00509 0.006891 -0.010978 0.056477
14.40101 7.68054 9.74976 0.603028 0.112955 0.088277
12.48088 7.68054 5.64686 0.064138 -0.001261 0.061092
13.73788 7.55323 15.14356 -0.002091 -0.014250 0.016158
12.46785 13.86294 12.54204 0.006523 -0.011665 0.022822
14.40101 13.44094 8.39306 0.179674 -0.000899 -0.126652
12.48088 13.44094 7.02047 0.020763 -0.008316 0.086787
14.40699 13.51272 13.88767 -0.011127 0.003095 0.026449
12.48126 12.19050 10.84116 0.002672 -0.003403 0.024614
14.40101 11.52081 9.74976 0.464207 0.058755 -0.201692
12.48088 11.52081 5.64686 0.002709 -0.029967 -0.069009
13.70429 11.61683 15.21376 -0.019524 -0.040358 0.001364
12.47891 10.85921 12.91844 0.014353 -0.027824 0.037248
-----------------------------------------------------------------------------------
total drift: 0.026495 0.000146 0.012970
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7134735863 eV
energy without entropy= -640.7354447601 energy(sigma->0) = -640.72079731
d Force = 0.3785722E-02[ 0.940E-03, 0.663E-02] d Energy = 0.3818914E-02-0.332E-04
d Force = 0.1019797E+02[ 0.102E+02, 0.102E+02] d Ewald = 0.1019797E+02 0.132E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2501: real time 0.2501
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003819 1 .order -0.003786 -0.006631 -0.000940
(g-gl).g = 0.315E-02 g.g = 0.317E-02 gl.gl = 0.427E-02
g(Force) = 0.317E-02 g(Stress)= 0.000E+00 ortho = 0.132E-06
gamma = 0.73670
trial = 2.08874
opt step = 2.43383 (harmonic = 2.43383) maximal distance =0.01290887
next E = -640.713518 (d E = -0.00386)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1949: real time 0.1949
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4434: real time 0.4486
LOOP+: cpu time 26.2833: real time 26.4642
----------------------------------------- Iteration 50( 1) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2181
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3867: real time 2.4010
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1163: real time 0.1236
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7579: real time 2.7794
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1719592E-04 (-0.3699815E-02)
number of electron 526.0000030 magnetization
augmentation part -22.6612837 magnetization
free energy = -0.640713456387E+03 energy without entropy= -0.640735550549E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 2.6570: real time 2.6703
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1236
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0272: real time 3.0478
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1023872E-03 (-0.1126360E-03)
number of electron 526.0000030 magnetization
augmentation part -22.6612564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9202
0.9202
free energy = -0.640713558774E+03 energy without entropy= -0.640735673463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0287: real time 0.0286
EDDAV: cpu time 2.1911: real time 2.2047
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.4381: real time 2.4517
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5916518E-06 (-0.5024425E-05)
number of electron 526.0000030 magnetization
augmentation part -22.6612564 magnetization
free energy = -0.640713559366E+03 energy without entropy= -0.640735595101E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5561 2 -88.2838 3 -87.9982 4 -88.6663 5 -88.5721
6 -88.2873 7 -88.3696 8 -88.9664 9 -88.7962 10 -88.2971
11 -87.9935 12 -88.7383 13 -88.3594 14 -88.2877 15 -88.3492
16 -89.1239 17 -89.0326 18 -88.3009 19 -88.0168 20 -88.7530
21 -88.6575 22 -88.3533 23 -88.2972 24 -89.1582 25 -88.6170
26 -88.3017 27 -88.0032 28 -88.7002 29 -88.5093 30 -88.3508
31 -88.3376 32 -89.1555 33 -88.4921 34 -88.2652 35 -88.0070
36 -88.5109 37 -88.1957 38 -88.3004 39 -88.3095 40 -88.9350
41 -88.5120 42 -88.2875 43 -88.0277 44 -88.5229 45 -88.3722
46 -88.2763 47 -88.3195 48 -88.2330 49 -88.4961 50 -88.2885
51 -88.0298 52 -88.5434 53 -88.2751 54 -88.3239 55 -88.4236
56 -88.1338 57 -88.5248 58 -88.2787 59 -88.0212 60 -88.5217
61 -88.3968 62 -88.3356 63 -88.3422 64 -88.2467 65 -88.5095
66 -88.2754 67 -87.9777 68 -88.5984 69 -88.5671 70 -88.3239
71 -88.3387 72 -88.2103 73 -88.6521 74 -88.3173 75 -87.9963
76 -88.7054 77 -88.3547 78 -88.3136 79 -88.3343 80 -88.9583
81 -88.8456 82 -88.3696 83 -88.0319 84 -89.4522 85 -88.5783
86 -88.4355 87 -88.3080 88 -89.0583 89 -88.5374 90 -88.3219
91 -87.9947 92 -88.7058 93 -88.4635 94 -88.4539 95 -88.3621
96 -88.9474 97 -88.4768 98 -88.2715 99 -88.0131 100 -88.5354
101 -88.1919 102 -88.3264 103 -88.3265 104 -88.3754 105 -88.2594
106 -88.3301 107 -88.0053 108 -88.6754 109 -88.2962 110 -88.3091
111 -88.3340 112 -88.1174 113 -89.3078 114 -88.3738 115 -88.0120
116 -89.4580 117 -88.4753 118 -88.4373 119 -88.3564 120 -88.9874
121 -88.6155 122 -88.3172 123 -88.0319 124 -88.7490 125 -88.8414
126 -88.4768 127 -88.3168 128 -88.9495 129-106.5435
E-fermi : 0.6410 XC(G=0): -5.7625 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0315 2.00000
2 -21.0052 2.00000
3 -21.0037 2.00000
4 -20.9672 2.00000
5 -20.9609 2.00000
6 -11.7290 2.00000
7 -11.0719 2.00000
8 -10.8712 2.00000
9 -10.7677 2.00000
10 -10.4973 2.00000
11 -10.4912 2.00000
12 -10.4356 2.00000
13 -10.3296 2.00000
14 -10.0463 2.00000
15 -10.0296 2.00000
16 -9.9997 2.00000
17 -9.9436 2.00000
18 -9.8837 2.00000
19 -9.7498 2.00000
20 -9.5831 2.00000
21 -9.5635 2.00000
22 -9.3964 2.00000
23 -9.3744 2.00000
24 -9.3402 2.00000
25 -9.2966 2.00000
26 -9.2191 2.00000
27 -9.1821 2.00000
28 -9.0092 2.00000
29 -9.0071 2.00000
30 -8.9959 2.00000
31 -8.9201 2.00000
32 -8.8924 2.00000
33 -8.8595 2.00000
34 -8.8106 2.00000
35 -8.7691 2.00000
36 -8.7132 2.00000
37 -8.6674 2.00000
38 -8.6515 2.00000
39 -8.5897 2.00000
40 -8.5346 2.00000
41 -8.4709 2.00000
42 -8.4404 2.00000
43 -8.4386 2.00000
44 -8.4269 2.00000
45 -8.3578 2.00000
46 -8.3403 2.00000
47 -8.2908 2.00000
48 -8.2247 2.00000
49 -8.2087 2.00000
50 -8.2015 2.00000
51 -8.1592 2.00000
52 -8.1309 2.00000
53 -7.9315 2.00000
54 -7.8941 2.00000
55 -7.8070 2.00000
56 -7.8032 2.00000
57 -7.7419 2.00000
58 -7.6991 2.00000
59 -7.5979 2.00000
60 -7.4914 2.00000
61 -7.3335 2.00000
62 -7.2919 2.00000
63 -7.2485 2.00000
64 -7.2184 2.00000
65 -7.1207 2.00000
66 -7.0720 2.00000
67 -7.0513 2.00000
68 -6.9677 2.00000
69 -6.8414 2.00000
70 -6.7979 2.00000
71 -6.6207 2.00000
72 -6.6037 2.00000
73 -6.5794 2.00000
74 -6.4735 2.00000
75 -6.3999 2.00000
76 -6.2913 2.00000
77 -6.2571 2.00000
78 -6.1976 2.00000
79 -6.1579 2.00000
80 -6.1462 2.00000
81 -6.1324 2.00000
82 -6.0338 2.00000
83 -5.9343 2.00000
84 -5.9224 2.00000
85 -5.8797 2.00000
86 -5.7927 2.00000
87 -5.7489 2.00000
88 -5.7281 2.00000
89 -5.7138 2.00000
90 -5.7057 2.00000
91 -5.6881 2.00000
92 -5.6424 2.00000
93 -5.6091 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1165: real time 0.1234
FORLOC: cpu time 0.2395: real time 0.2395
FORNL : cpu time 0.4172: real time 0.4203
STRESS: cpu time 1.2820: real time 1.2862
FORCOR: cpu time 0.4575: real time 0.4574
FORHAR: cpu time 0.2790: real time 0.2790
MIXING: cpu time 0.0074: real time 0.0074
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37552.49284 38895.35508-48055.57447 -7.54532 -113.15014 73.68815
Hartree 41147.62298 41795.98554-39934.98389 -5.88450 -67.45203 17.37977
E(xc) -1670.47826 -1671.94119 -1670.79510 -0.00675 -0.11142 -0.36593
Local -85249.83053-87335.10898 81438.01781 13.60955 179.91876 -98.89671
n-local 5047.29007 5148.70069 5019.89638 0.07070 -2.27597 13.48896
augment -575.26145 -593.57990 -577.56823 -0.00746 0.80027 -1.35431
Kinetic 3598.23646 3682.93953 3651.24007 -0.12383 0.77126 -4.33567
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.2761127 46.0025463 -6.1156480 0.1123929 -1.4992818 -0.3957465
in kB -8.5521226 14.9725122 -1.9904684 0.0365807 -0.4879733 -0.1288042
external PRESSURE = 1.4766404 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.121E+02 0.230E+01 -.737E+02 -.533E-12 -.110E-12 -.455E-12 -.120E+02 -.231E+01 0.737E+02 0.473E-02 0.825E-02 0.112E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92215 2.01459 12.51134 0.001241 -0.003352 -0.019149
2.88020 1.92013 8.39306 -0.104361 0.006484 0.034896
0.96007 1.92013 7.02047 -0.018398 -0.010090 -0.121432
2.88118 1.94930 13.85198 0.023760 0.009290 0.008397
0.95333 0.01433 11.17989 0.015150 -0.001308 0.004818
2.88020 0.00000 9.74976 -0.445444 0.013310 -0.039163
0.96007 0.00000 5.64686 0.059962 0.000307 0.115681
1.97169 0.00780 14.75598 0.016255 0.001845 0.023310
0.92798 5.75184 12.59095 0.023575 0.009252 -0.013674
2.88020 5.76040 8.39306 -0.045532 -0.023358 0.051982
0.96007 5.76040 7.02047 -0.022138 -0.035837 0.023210
2.94220 5.75736 13.87672 0.003267 -0.002663 -0.003116
0.95880 3.89502 11.12051 0.007476 -0.002710 -0.034843
2.88020 3.84027 9.74976 -0.020342 0.007406 -0.024744
0.96007 3.84027 5.64686 0.061485 0.015697 0.058160
3.99155 3.84198 14.64769 0.000541 -0.008240 0.021034
0.96264 9.58331 12.59775 -0.011989 -0.010524 -0.009002
2.88020 9.60067 8.39306 -0.013113 0.012189 0.072779
0.96007 9.60067 7.02047 -0.038257 0.044878 0.079138
2.97403 9.61668 13.86744 0.001194 -0.007510 0.002798
0.95180 7.66361 11.19409 0.011494 0.013791 -0.001963
2.88020 7.68054 9.74976 -0.347320 0.024082 0.056680
0.96007 7.68054 5.64686 -0.016712 0.005333 -0.108791
4.04103 7.67754 14.57510 0.003769 -0.013678 0.017840
0.94422 13.36152 12.47999 -0.025332 -0.010538 0.007430
2.88020 13.44094 8.39306 -0.138903 0.015045 0.058651
0.96007 13.44094 7.02047 -0.046607 0.048241 -0.098815
2.87797 13.42541 13.85249 0.006318 -0.003163 0.017838
0.94926 11.46193 11.13330 -0.002790 -0.006784 0.003702
2.88020 11.52081 9.74976 -0.070859 -0.066032 -0.017447
0.96007 11.52081 5.64686 0.044142 0.003666 0.014449
3.99528 11.54237 14.65836 -0.010166 -0.010500 0.011937
4.81957 1.82367 12.47843 0.005525 0.001685 -0.018479
6.72047 1.92013 8.39306 0.114084 0.016919 0.005203
4.80034 1.92013 7.02047 0.006379 -0.004728 -0.017210
6.70509 2.01381 13.88432 -0.011560 -0.013752 -0.000886
4.79832 -0.00178 11.04867 -0.002638 -0.001160 0.007399
6.72047 0.00000 9.74976 0.368850 -0.025422 -0.014401
4.80034 0.00000 5.64686 0.020828 -0.000058 -0.007764
7.67324 -0.00336 14.59864 -0.023170 0.011066 0.012564
4.85330 5.73615 12.38349 0.001816 0.001328 -0.000054
6.72047 5.76040 8.39306 0.035027 -0.006284 0.015830
4.80034 5.76040 7.02047 0.005215 -0.014281 -0.071285
6.62487 5.74648 13.94001 -0.009521 -0.010084 0.010711
4.79998 3.76894 11.11119 -0.005389 -0.002259 -0.006600
6.72047 3.84027 9.74976 -0.000311 -0.005490 0.001252
4.80034 3.84027 5.64686 0.014356 0.011552 0.009397
6.21923 3.84126 15.33983 -0.012786 0.002131 -0.008401
4.85602 9.62203 12.36305 -0.000012 -0.010604 -0.008273
6.72047 9.60067 8.39306 -0.005179 -0.007084 0.032588
4.80034 9.60067 7.02047 0.001505 0.009338 -0.031239
6.59863 9.61753 13.94438 0.022233 0.008087 0.004229
4.80442 7.67615 11.06725 -0.002987 -0.005369 0.002204
6.72047 7.68054 9.74976 0.375026 0.041738 0.026536
4.80034 7.68054 5.64686 0.017103 0.000676 0.118256
6.23772 7.67940 15.28457 -0.011980 -0.010858 0.002891
4.82164 13.53285 12.47716 0.014038 0.014173 -0.007616
6.72047 13.44094 8.39306 0.144238 0.007628 0.013933
4.80034 13.44094 7.02047 0.010637 -0.003807 0.002218
6.70627 13.33957 13.88644 0.000620 0.016167 -0.006458
4.80038 11.59187 11.11183 0.001296 0.001069 -0.029397
6.72047 11.52081 9.74976 0.080667 -0.061074 0.036432
4.80034 11.52081 5.64686 0.004722 -0.011182 -0.018013
6.22103 11.52518 15.35855 -0.003322 -0.015686 -0.006787
8.64490 2.00989 12.49276 0.012678 0.010184 0.001647
10.56074 1.92013 8.39306 -0.161895 -0.012849 -0.048209
8.64061 1.92013 7.02047 -0.023588 -0.006068 -0.111595
10.48477 1.77451 13.95856 -0.002292 0.003867 -0.018716
8.64205 -0.00099 11.18215 -0.014602 -0.002958 0.005946
10.56074 0.00000 9.74976 -0.468073 0.085393 -0.044400
8.64061 0.00000 5.64686 -0.006891 0.004618 0.077208
9.88015 -0.04450 15.35331 0.013002 0.021044 -0.024517
8.60540 5.75127 12.59355 0.006309 -0.000268 0.000894
10.56074 5.76040 8.39306 0.051951 -0.031081 0.027902
8.64061 5.76040 7.02047 0.028965 -0.012298 0.021793
10.67377 5.69695 13.76503 -0.021639 0.027318 0.003756
8.64457 3.89840 11.11687 -0.008944 -0.014899 -0.008736
10.56074 3.84027 9.74976 -0.078495 -0.087059 -0.026498
8.64061 3.84027 5.64686 -0.038574 -0.006527 0.049175
11.58093 3.72509 14.61891 -0.028381 -0.054061 0.024552
8.59660 9.57870 12.62667 0.010601 -0.013828 0.007623
10.56074 9.60067 8.39306 0.195822 -0.025522 0.068128
8.64061 9.60067 7.02047 0.007589 0.035391 0.072820
10.47746 9.56447 14.18190 0.003888 -0.040694 0.000061
8.63902 7.66894 11.20192 0.011713 0.016171 -0.003362
10.56074 7.68054 9.74976 -0.655476 0.102497 0.152911
8.64061 7.68054 5.64686 0.011613 -0.007063 -0.088464
11.29136 7.55549 15.16493 -0.016319 -0.015650 0.007743
8.64225 13.34889 12.48797 0.014064 -0.008328 0.023237
10.56074 13.44094 8.39306 -0.175433 -0.016880 -0.085317
8.64061 13.44094 7.02047 -0.030306 0.085278 -0.106296
10.53172 13.54003 13.90552 -0.006320 0.022547 0.031659
8.65342 11.44955 11.13923 0.009612 0.002857 0.014402
10.56074 11.52081 9.74976 -0.489502 0.051534 -0.205443
8.64061 11.52081 5.64686 -0.010349 0.004403 0.044026
11.23330 11.60464 15.18788 0.029456 -0.006252 -0.013140
12.47649 1.86027 12.60571 -0.010466 -0.016169 0.022798
14.40101 1.92013 8.39306 0.152298 0.020168 -0.077842
12.48088 1.92013 7.02047 0.026859 -0.001882 0.050135
14.40933 1.95250 13.97679 0.004722 0.010369 0.006395
12.47665 0.19030 11.01950 -0.004362 0.013344 -0.002061
14.40101 0.00000 9.74976 0.400607 0.116902 0.007678
12.48088 0.00000 5.64686 -0.003447 -0.002800 -0.038957
15.07734 0.01741 15.16478 0.014637 -0.003711 -0.031313
12.50862 5.55587 12.28964 -0.000563 0.043712 0.004339
14.40101 5.76040 8.39306 -0.043938 -0.018252 0.001399
12.48088 5.76040 7.02047 -0.011621 0.015338 -0.020860
14.26495 5.60626 13.84973 0.022918 -0.022575 0.032148
12.48114 3.64273 11.08496 0.007205 -0.023742 -0.001999
14.40101 3.84027 9.74976 0.077927 -0.129113 -0.018405
12.48088 3.84027 5.64686 -0.024349 0.024074 -0.028684
13.81067 3.80724 15.35145 0.021167 -0.006997 -0.009197
12.51333 8.25750 13.17462 -0.001769 -0.056451 -0.053725
14.40101 9.60067 8.39306 -0.164337 -0.035014 0.042274
12.48088 9.60067 7.02047 -0.022097 -0.009243 -0.024721
14.49235 9.58547 14.20181 -0.005967 -0.001876 -0.002081
12.48503 7.45719 11.00410 0.007973 -0.010911 0.078937
14.40101 7.68054 9.74976 0.603988 0.112456 0.086731
12.48088 7.68054 5.64686 0.064143 -0.001420 0.062004
13.73838 7.55272 15.14494 -0.002813 -0.014687 0.017094
12.46754 13.86220 12.54297 0.008588 -0.016890 0.019081
14.40101 13.44094 8.39306 0.180690 -0.000948 -0.126606
12.48088 13.44094 7.02047 0.020745 -0.008395 0.085977
14.40728 13.51217 13.88751 -0.012962 0.001712 0.029190
12.48107 12.18972 10.84150 0.005007 -0.000308 0.026806
14.40101 11.52081 9.74976 0.464259 0.059252 -0.200575
12.48088 11.52081 5.64686 0.002698 -0.030148 -0.068305
13.70403 11.61602 15.21355 -0.019831 -0.039918 -0.001771
12.47941 10.85695 12.91769 0.015226 -0.025601 0.041955
-----------------------------------------------------------------------------------
total drift: 0.026707 0.006295 0.012993
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7135593660 eV
energy without entropy= -640.7355951006 energy(sigma->0) = -640.72090461
d Force = 0.7829112E-04[ 0.124E-05, 0.155E-03] d Energy = 0.8577971E-04-0.749E-05
d Force = 0.1687373E+01[ 0.169E+01, 0.169E+01] d Ewald = 0.1687373E+01 0.470E-06
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2499: real time 0.2499
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1954: real time 0.1954
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4438: real time 0.4491
LOOP+: cpu time 11.9700: real time 12.0452
----------------------------------------- Iteration 51( 1) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2178
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3326: real time 2.3456
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1160: real time 0.1235
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7032: real time 2.7235
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.2404143E-03 (-0.1369173E+00)
number of electron 526.0000032 magnetization
augmentation part -22.6631827 magnetization
free energy = -0.640713318360E+03 energy without entropy= -0.640735827865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2172
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6561: real time 2.6692
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1161: real time 0.1236
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0257: real time 3.0463
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.3735835E-02 (-0.4133718E-02)
number of electron 526.0000032 magnetization
augmentation part -22.6606710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8620
0.8620
free energy = -0.640717054195E+03 energy without entropy= -0.640739552248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7468: real time 2.7606
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1232
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.1176: real time 3.1382
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.8871983E-05 (-0.1475367E-03)
number of electron 526.0000032 magnetization
augmentation part -22.6608999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9981
0.9981 0.9981
free energy = -0.640717045323E+03 energy without entropy= -0.640739741952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 2.7836: real time 2.7971
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1243
MIXING: cpu time 0.0075: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.1549: real time 3.1760
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.6090447E-04 (-0.8778413E-04)
number of electron 526.0000032 magnetization
augmentation part -22.6608441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0091
1.3236 1.3236 0.3801
free energy = -0.640717106228E+03 energy without entropy= -0.640739390338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2179
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7526: real time 2.7676
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1227
MIXING: cpu time 0.0082: real time 0.0082
--------------------------------------------
LOOP: cpu time 3.1241: real time 3.1457
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.8961176E-04 (-0.6536752E-04)
number of electron 526.0000032 magnetization
augmentation part -22.6608978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1448
2.3422 1.0600 0.8892 0.2878
free energy = -0.640717016616E+03 energy without entropy= -0.640739395949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 6) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6218: real time 2.6349
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1237
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 2.9938: real time 3.0143
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1025575E-05 (-0.1482911E-04)
number of electron 526.0000032 magnetization
augmentation part -22.6608772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0275
2.4310 0.9568 0.9568 0.5109 0.2820
free energy = -0.640717017642E+03 energy without entropy= -0.640739565723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 7) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2179
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.9776: real time 1.9917
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.2248: real time 2.2388
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.5147085E-05 (-0.3930468E-05)
number of electron 526.0000032 magnetization
augmentation part -22.6608772 magnetization
free energy = -0.640717012494E+03 energy without entropy= -0.640739488916E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5583 2 -88.2836 3 -87.9982 4 -88.6680 5 -88.5696
6 -88.2869 7 -88.3689 8 -88.9580 9 -88.7982 10 -88.2966
11 -87.9933 12 -88.7368 13 -88.3588 14 -88.2876 15 -88.3488
16 -89.1219 17 -89.0319 18 -88.3003 19 -88.0172 20 -88.7514
21 -88.6565 22 -88.3537 23 -88.2971 24 -89.1549 25 -88.6169
26 -88.3011 27 -88.0024 28 -88.7015 29 -88.5081 30 -88.3508
31 -88.3377 32 -89.1540 33 -88.4913 34 -88.2645 35 -88.0060
36 -88.5116 37 -88.1953 38 -88.3003 39 -88.3077 40 -88.9344
41 -88.5108 42 -88.2867 43 -88.0270 44 -88.5219 45 -88.3718
46 -88.2763 47 -88.3183 48 -88.2312 49 -88.4954 50 -88.2878
51 -88.0291 52 -88.5441 53 -88.2735 54 -88.3232 55 -88.4230
56 -88.1334 57 -88.5251 58 -88.2774 59 -88.0199 60 -88.5223
61 -88.3953 62 -88.3351 63 -88.3411 64 -88.2456 65 -88.5113
66 -88.2758 67 -87.9776 68 -88.5972 69 -88.5658 70 -88.3228
71 -88.3384 72 -88.2114 73 -88.6544 74 -88.3172 75 -87.9959
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81 -88.8442 82 -88.3702 83 -88.0318 84 -89.4486 85 -88.5777
86 -88.4379 87 -88.3080 88 -89.0570 89 -88.5355 90 -88.3206
91 -87.9938 92 -88.7058 93 -88.4635 94 -88.4518 95 -88.3616
96 -88.9486 97 -88.4713 98 -88.2717 99 -88.0131 100 -88.5369
101 -88.1922 102 -88.3250 103 -88.3268 104 -88.3837 105 -88.2633
106 -88.3303 107 -88.0056 108 -88.6780 109 -88.2985 110 -88.3088
111 -88.3344 112 -88.1184 113 -89.3162 114 -88.3746 115 -88.0122
116 -89.4573 117 -88.4783 118 -88.4401 119 -88.3572 120 -88.9858
121 -88.6141 122 -88.3148 123 -88.0313 124 -88.7510 125 -88.8383
126 -88.4746 127 -88.3177 128 -88.9521 129-106.5371
E-fermi : 0.6412 XC(G=0): -5.7633 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.9989 2.00000
3 -20.9967 2.00000
4 -20.9618 2.00000
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214 -0.9344 2.00000
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236 -0.0781 2.00000
237 -0.0361 2.00002
238 -0.0137 2.00004
239 0.0179 2.00010
240 0.0531 2.00026
241 0.0601 2.00031
242 0.0715 2.00042
243 0.0981 2.00084
244 0.1168 2.00132
245 0.1387 2.00219
246 0.1722 2.00450
247 0.2065 2.00876
248 0.2373 2.01499
249 0.3677 2.06578
250 0.3732 2.06743
251 0.3854 2.07007
252 0.4036 2.07049
253 0.4130 2.06850
254 0.4424 2.04899
255 0.4952 1.94012
256 0.4956 1.93867
257 0.5056 1.90397
258 0.5095 1.88918
259 0.5215 1.83904
260 0.5338 1.77955
261 0.5428 1.73139
262 0.5627 1.61107
263 0.5755 1.52466
264 0.5962 1.37096
265 0.7802 0.08410
266 0.7867 0.06181
267 0.8639 -0.06649
268 1.0040 -0.02781
269 1.1216 -0.00355
270 1.1585 -0.00156
271 1.2907 -0.00004
272 1.2936 -0.00004
273 1.3490 -0.00001
274 1.3866 -0.00000
275 1.3925 -0.00000
276 1.4263 -0.00000
277 1.4630 -0.00000
278 1.4922 -0.00000
279 1.5081 -0.00000
280 1.5322 -0.00000
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283 1.6802 -0.00000
284 1.9128 -0.00000
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288 2.0939 -0.00000
289 2.1008 -0.00000
290 2.1574 -0.00000
291 2.2388 -0.00000
292 2.2430 -0.00000
293 2.2907 -0.00000
294 2.3157 -0.00000
295 2.3452 -0.00000
296 2.3839 -0.00000
297 2.4137 -0.00000
298 2.4767 -0.00000
299 2.5101 -0.00000
300 2.5787 -0.00000
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306 2.7434 -0.00000
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310 2.8824 -0.00000
311 2.8934 -0.00000
312 2.9155 -0.00000
313 2.9448 -0.00000
314 2.9563 -0.00000
315 3.0162 -0.00000
316 3.0389 -0.00000
317 3.0644 -0.00000
318 3.0810 -0.00000
319 3.0977 -0.00000
320 3.1125 -0.00000
321 3.1299 -0.00000
322 3.1483 -0.00000
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324 3.1843 -0.00000
325 3.2191 -0.00000
326 3.2364 -0.00000
327 3.2635 -0.00000
328 3.3000 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.000 0.001 -0.004 0.001 0.002
26.561 37.067 -0.003 0.001 0.002 -0.005 0.001 0.003
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0.000 0.001 -0.000 4.270 0.000 -0.001 7.962 0.001
0.001 0.002 -0.000 0.000 4.270 -0.000 0.001 7.961
-0.004 -0.005 7.960 -0.001 -0.000 14.852 -0.001 -0.001
0.001 0.001 -0.001 7.962 0.001 -0.001 14.855 0.001
0.002 0.003 -0.000 0.001 7.961 -0.001 0.001 14.854
total augmentation occupancy for first ion, spin component: 1
5.793 -2.222 0.049 -0.003 0.071 -0.013 -0.007 -0.022
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0.049 -0.003 3.273 -0.111 0.010 -0.788 0.033 -0.001
-0.003 -0.011 -0.111 3.149 -0.036 0.033 -0.769 0.007
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-0.022 0.017 -0.001 0.007 -0.748 -0.000 -0.002 0.188
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1166: real time 0.1240
FORLOC: cpu time 0.2394: real time 0.2394
FORNL : cpu time 0.4156: real time 0.4178
STRESS: cpu time 1.2839: real time 1.2879
FORCOR: cpu time 0.4571: real time 0.4571
FORHAR: cpu time 0.2785: real time 0.2785
MIXING: cpu time 0.0090: real time 0.0090
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37536.96532 38882.25355-48041.05637 -7.96858 -112.37671 73.99821
Hartree 41133.45581 41783.32875-39921.87199 -6.07616 -67.38479 17.42014
E(xc) -1670.43165 -1671.91080 -1670.76246 -0.00879 -0.11499 -0.36402
Local -85220.11426-87309.28188 81410.46200 14.21252 179.15678 -99.29540
n-local 5046.97856 5148.67460 5019.86758 0.06378 -2.23532 13.52584
augment -575.25555 -593.58836 -577.53778 -0.00193 0.79279 -1.36736
Kinetic 3598.23118 3682.89574 3650.90439 -0.09843 0.85638 -4.36589
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.5188097 46.0233744 -6.3428602 0.1224071 -1.3058489 -0.4484707
in kB -8.6311136 14.9792912 -2.0644194 0.0398400 -0.4250164 -0.1459644
external PRESSURE = 1.4279194 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.795E+01 -.108E+02 -.137E+03 0.750E+01 0.116E+02 0.137E+03 0.469E+00 -.829E+00 0.195E+00 0.333E-03 -.142E-02 -.162E-02
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-.307E+02 0.449E+01 -.335E+03 0.315E+02 -.438E+01 0.336E+03 -.769E+00 -.130E+00 -.166E+01 0.714E-03 0.421E-03 0.182E-02
-.257E+01 0.673E+02 -.162E+03 0.271E+01 -.678E+02 0.160E+03 -.115E+00 0.486E+00 0.184E+01 -.635E-04 -.256E-02 0.785E-04
-.690E+01 0.489E+01 0.159E+03 0.701E+01 -.505E+01 -.159E+03 -.280E+00 0.124E+00 0.919E-01 0.425E-02 0.191E-02 0.279E-04
-.244E+00 0.307E+01 0.245E+03 0.187E+00 -.297E+01 -.245E+03 0.289E-01 -.110E+00 0.761E+00 0.571E-02 0.181E-02 0.137E-02
-.105E+03 0.311E+02 -.290E+03 0.105E+03 -.310E+02 0.290E+03 -.336E+00 -.119E+00 -.293E+00 0.107E-02 0.102E-02 0.181E-02
0.284E+00 0.764E+01 0.225E+01 -.989E-01 -.101E+02 -.223E+01 -.184E+00 0.246E+01 -.425E-01 0.197E-02 -.198E-02 0.599E-02
-.153E+02 0.383E+01 0.654E+02 0.149E+02 -.408E+01 -.662E+02 0.997E+00 0.357E+00 0.952E+00 0.395E-02 -.242E-03 0.733E-03
0.345E-02 0.161E+01 0.318E+03 0.173E+00 -.164E+01 -.320E+03 -.119E+00 0.328E-01 0.172E+01 0.606E-02 0.154E-02 0.120E-03
-.532E+02 0.291E+02 -.346E+03 0.543E+02 -.295E+02 0.346E+03 -.113E+01 0.450E+00 0.262E-01 0.110E-02 -.112E-02 0.214E-02
-.827E+00 -.642E+02 -.143E+03 0.752E+00 0.660E+02 0.141E+03 0.730E-01 -.184E+01 0.130E+01 0.140E-02 0.184E-03 0.277E-02
-.102E+02 -.595E+01 0.162E+03 0.104E+02 0.582E+01 -.162E+03 -.656E-01 0.126E+00 -.302E+00 0.498E-02 0.123E-02 -.158E-02
-.205E+00 -.297E+01 0.247E+03 0.218E+00 0.299E+01 -.248E+03 0.338E-02 -.252E-01 0.884E+00 0.523E-02 0.175E-02 0.764E-03
-.335E+02 -.300E+02 -.251E+03 0.341E+02 0.312E+02 0.250E+03 -.634E+00 -.124E+01 0.901E+00 0.157E-02 0.153E-02 0.327E-03
-.765E+00 -.419E+02 0.608E+02 0.699E+00 0.416E+02 -.610E+02 0.735E-01 0.286E+00 0.189E+00 0.230E-02 -.888E-03 0.142E-02
-.228E+02 0.718E+01 0.802E+02 0.233E+02 -.664E+01 -.813E+02 0.200E-01 -.478E+00 0.896E+00 0.304E-02 0.912E-03 -.520E-03
-.182E+00 0.345E+00 0.320E+03 0.187E+00 -.333E+00 -.322E+03 -.816E-02 -.435E-01 0.224E+01 0.578E-02 0.239E-02 0.143E-03
-.655E+02 -.300E+02 -.387E+03 0.666E+02 0.302E+02 0.387E+03 -.101E+01 -.237E+00 -.806E+00 -.775E-03 -.170E-02 0.172E-03
-.578E+01 0.110E+02 -.476E+03 0.573E+01 -.830E+01 0.469E+03 0.443E-01 -.273E+01 0.737E+01 0.618E-02 0.904E-02 0.444E-02
-----------------------------------------------------------------------------------------------
0.121E+02 0.246E+01 -.742E+02 -.348E-12 -.114E-12 0.284E-12 -.121E+02 -.244E+01 0.741E+02 0.710E-02 -.587E-02 0.122E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92212 2.01287 12.50937 0.011311 0.006061 0.008428
2.88020 1.92013 8.39306 -0.104630 0.004948 0.034250
0.96007 1.92013 7.02047 -0.019193 -0.008208 -0.120807
2.88239 1.94854 13.85423 -0.003822 -0.004100 -0.010941
0.95351 0.01238 11.18027 0.012235 0.009197 -0.009164
2.88020 0.00000 9.74976 -0.443882 0.011445 -0.036009
0.96007 0.00000 5.64686 0.061338 -0.000596 0.116363
1.97552 0.00680 14.76157 0.020886 0.001603 0.016005
0.92754 5.75219 12.58992 0.014738 -0.009788 -0.004615
2.88020 5.76040 8.39306 -0.046428 -0.023499 0.051743
0.96007 5.76040 7.02047 -0.022075 -0.034598 0.023660
2.94201 5.75493 13.87537 0.007240 -0.003885 0.002471
0.95953 3.89425 11.11810 -0.002902 0.002611 -0.006730
2.88020 3.84027 9.74976 -0.009320 0.007398 -0.033378
0.96007 3.84027 5.64686 0.060110 0.014901 0.057418
3.99050 3.84041 14.65050 0.010544 0.001700 0.020202
0.96030 9.58135 12.59910 0.010787 -0.004030 -0.005480
2.88020 9.60067 8.39306 -0.012755 0.012620 0.073822
0.96007 9.60067 7.02047 -0.037882 0.043080 0.080559
2.97487 9.61278 13.86590 0.003482 -0.009028 0.004537
0.95180 7.66397 11.19458 0.008434 0.008270 -0.014145
2.88020 7.68054 9.74976 -0.346657 0.023395 0.059996
0.96007 7.68054 5.64686 -0.015836 0.004353 -0.109590
4.04191 7.67336 14.57678 -0.014146 -0.000142 0.007348
0.94341 13.36138 12.47965 -0.017428 -0.021693 0.024117
2.88020 13.44094 8.39306 -0.138807 0.015497 0.058568
0.96007 13.44094 7.02047 -0.047467 0.048815 -0.098630
2.87719 13.42388 13.85399 0.015361 -0.000136 0.006166
0.94919 11.46025 11.13525 -0.006616 -0.003014 -0.012144
2.88020 11.52081 9.74976 -0.078983 -0.069244 -0.011287
0.96007 11.52081 5.64686 0.041789 0.003348 0.013855
3.99469 11.53936 14.65761 -0.009818 -0.011380 0.008799
4.82043 1.82441 12.47848 -0.004680 -0.005349 -0.009475
6.72047 1.92013 8.39306 0.115443 0.015766 0.005081
4.80034 1.92013 7.02047 0.006867 -0.003748 -0.016555
6.70437 2.01295 13.88526 0.008662 -0.003096 -0.006851
4.79812 -0.00123 11.04948 0.000403 -0.004880 0.000903
6.72047 0.00000 9.74976 0.368514 -0.026517 -0.008741
4.80034 0.00000 5.64686 0.020375 -0.000323 -0.007825
7.67084 -0.00266 14.60229 -0.009008 0.003672 0.002996
4.85468 5.73538 12.38479 0.001095 -0.003247 -0.006440
6.72047 5.76040 8.39306 0.036183 -0.005277 0.015638
4.80034 5.76040 7.02047 0.005097 -0.014943 -0.071139
6.62574 5.74340 13.94211 -0.005832 0.007328 -0.001800
4.79986 3.76811 11.11140 -0.003268 0.011508 -0.008207
6.72047 3.84027 9.74976 -0.011549 -0.005688 -0.004521
4.80034 3.84027 5.64686 0.014282 0.011877 0.008802
6.21960 3.84040 15.34120 -0.018549 -0.009118 -0.002557
4.85766 9.62073 12.36198 0.008379 -0.007340 0.004964
6.72047 9.60067 8.39306 -0.003815 -0.006531 0.034060
4.80034 9.60067 7.02047 0.000812 0.009308 -0.031726
6.60134 9.61729 13.94609 -0.000223 -0.010930 -0.008816
4.80474 7.67429 11.06690 -0.003514 0.000004 0.005476
6.72047 7.68054 9.74976 0.383607 0.039111 0.030747
4.80034 7.68054 5.64686 0.017842 0.000892 0.119535
6.23719 7.67717 15.28547 0.002235 -0.002796 -0.000307
4.82335 13.53320 12.47758 -0.012060 0.004668 -0.006101
6.72047 13.44094 8.39306 0.144326 0.006430 0.014204
4.80034 13.44094 7.02047 0.010732 -0.004839 0.002395
6.70762 13.33941 13.88522 0.002448 0.007511 0.012398
4.80041 11.59152 11.11102 0.004585 0.003300 -0.016830
6.72047 11.52081 9.74976 0.099116 -0.062418 0.047792
4.80034 11.52081 5.64686 0.005263 -0.011629 -0.018102
6.22085 11.52378 15.35824 -0.003652 0.001644 -0.010565
8.64611 2.00896 12.49118 -0.014806 -0.000513 0.009321
10.56074 1.92013 8.39306 -0.158894 -0.012948 -0.046214
8.64061 1.92013 7.02047 -0.024195 -0.004851 -0.111959
10.48678 1.77549 13.95363 -0.005471 -0.003543 -0.011515
8.64298 -0.00382 11.18207 -0.020925 0.015235 0.001956
10.56074 0.00000 9.74976 -0.457818 0.079943 -0.042098
8.64061 0.00000 5.64686 -0.005927 0.004071 0.078475
9.88092 -0.04082 15.34875 -0.000982 0.014321 -0.006024
8.60727 5.75099 12.59553 -0.003602 -0.012862 -0.008550
10.56074 5.76040 8.39306 0.051454 -0.030838 0.027492
8.64061 5.76040 7.02047 0.028517 -0.012547 0.021069
10.67316 5.69755 13.77174 -0.005239 -0.005219 -0.001179
8.64344 3.89717 11.11577 0.007196 0.003806 0.009120
10.56074 3.84027 9.74976 -0.083975 -0.086935 -0.030754
8.64061 3.84027 5.64686 -0.036592 -0.006790 0.048768
11.58230 3.72218 14.62290 -0.007649 -0.014190 0.020658
8.59935 9.57496 12.62916 0.004298 0.007602 -0.000097
10.56074 9.60067 8.39306 0.199663 -0.022663 0.071047
8.64061 9.60067 7.02047 0.007731 0.033878 0.073482
10.47957 9.55741 14.18230 0.002222 -0.021915 0.007038
8.64022 7.66864 11.20284 -0.000665 0.001359 -0.011406
10.56074 7.68054 9.74976 -0.637697 0.095851 0.167944
8.64061 7.68054 5.64686 0.011040 -0.007369 -0.088309
11.29184 7.55296 15.17514 -0.014575 -0.017848 0.004398
8.64366 13.34767 12.48772 0.001925 -0.006687 0.030310
10.56074 13.44094 8.39306 -0.174927 -0.015355 -0.083359
8.64061 13.44094 7.02047 -0.030270 0.084198 -0.106192
10.52870 13.53914 13.90868 0.014867 0.017403 0.021718
8.65529 11.44816 11.14195 -0.007054 -0.014626 -0.005380
10.56074 11.52081 9.74976 -0.483091 0.052568 -0.197490
8.64061 11.52081 5.64686 -0.009535 0.004303 0.042695
11.23464 11.60121 15.18152 0.012325 -0.020917 0.001553
12.47656 1.85560 12.60204 -0.002600 0.006728 0.020873
14.40101 1.92013 8.39306 0.149270 0.018857 -0.076093
12.48088 1.92013 7.02047 0.027302 -0.000361 0.049171
14.40665 1.95730 13.97550 0.020562 -0.001624 0.002059
12.47708 0.18383 11.02154 -0.005006 -0.011771 -0.001527
14.40101 0.00000 9.74976 0.402336 0.111472 0.010532
12.48088 0.00000 5.64686 -0.004153 -0.003151 -0.037576
15.07972 0.01823 15.15431 0.020092 0.012975 -0.022553
12.50759 5.55331 12.29355 0.013785 -0.040349 0.033566
14.40101 5.76040 8.39306 -0.044803 -0.019126 0.000968
12.48088 5.76040 7.02047 -0.011547 0.015213 -0.020604
14.26625 5.60484 13.85592 0.013838 -0.027253 -0.004791
12.48169 3.64069 11.08297 -0.002522 -0.014128 0.034270
14.40101 3.84027 9.74976 0.083974 -0.126966 -0.030735
12.48088 3.84027 5.64686 -0.024266 0.023036 -0.029384
13.81482 3.80689 15.35980 -0.005021 -0.015287 -0.019454
12.50997 8.23986 13.17608 0.021451 -0.013190 0.032290
14.40101 9.60067 8.39306 -0.169426 -0.032175 0.045637
12.48088 9.60067 7.02047 -0.022530 -0.009430 -0.025025
14.49282 9.57837 14.20378 -0.012112 -0.004809 0.000693
12.48514 7.44793 11.00725 0.002441 0.034398 -0.015748
14.40101 7.68054 9.74976 0.592028 0.106224 0.103661
12.48088 7.68054 5.64686 0.063982 -0.001549 0.062830
13.74066 7.54855 15.15377 -0.017665 -0.004740 -0.004137
12.46687 13.85667 12.54972 -0.000694 -0.005830 -0.020791
14.40101 13.44094 8.39306 0.181695 -0.003012 -0.124626
12.48088 13.44094 7.02047 0.020905 -0.009402 0.084049
14.40741 13.50952 13.88971 -0.015631 -0.035656 0.033058
12.48059 12.18570 10.84608 0.009839 -0.014256 0.041062
14.40101 11.52081 9.74976 0.458739 0.066699 -0.189639
12.48088 11.52081 5.64686 0.003151 -0.029405 -0.067672
13.70063 11.60772 15.21227 0.008170 -0.001476 0.004220
12.48361 10.84272 12.91818 0.007336 -0.016831 -0.018922
-----------------------------------------------------------------------------------
total drift: 0.028773 0.005043 0.005227
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7170124945 eV
energy without entropy= -640.7394889161 energy(sigma->0) = -640.72450464
d Force = 0.3437725E-02[ 0.109E-02, 0.579E-02] d Energy = 0.3453128E-02-0.154E-04
d Force = 0.1411098E+02[ 0.141E+02, 0.141E+02] d Ewald = 0.1411097E+02 0.528E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2499: real time 0.2499
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003453 1 .order -0.003438 -0.005790 -0.001086
(g-gl).g = 0.261E-02 g.g = 0.268E-02 gl.gl = 0.317E-02
g(Force) = 0.268E-02 g(Stress)= 0.000E+00 ortho = 0.360E-05
gamma = 0.82111
trial = 2.15776
opt step = 2.65588 (harmonic = 2.65588) maximal distance =0.01255881
next E = -640.717122 (d E = -0.00356)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1951: real time 0.1951
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4444: real time 0.4500
LOOP+: cpu time 24.0919: real time 24.2498
----------------------------------------- Iteration 52( 1) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2178
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3949: real time 2.4102
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1246
MIXING: cpu time 0.0067: real time 0.0067
--------------------------------------------
LOOP: cpu time 2.7661: real time 2.7895
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.7252892E-04 (-0.7295157E-02)
number of electron 526.0000034 magnetization
augmentation part -22.6610458 magnetization
free energy = -0.640716945113E+03 energy without entropy= -0.640739447223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2171
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6699: real time 2.6844
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1238
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0398: real time 3.0616
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1987773E-03 (-0.2161890E-03)
number of electron 526.0000034 magnetization
augmentation part -22.6607812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
0.9089
free energy = -0.640717143890E+03 energy without entropy= -0.640739768410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2179
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6252: real time 2.6383
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1165: real time 0.1236
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 2.9965: real time 3.0166
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.9917712E-05 (-0.1590904E-04)
number of electron 526.0000034 magnetization
augmentation part -22.6607813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
0.8085 0.6127
free energy = -0.640717153808E+03 energy without entropy= -0.640739644834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2178
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.9422: real time 1.9563
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1235
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 2.3134: real time 2.3350
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1164745E-04 (-0.7769225E-05)
number of electron 526.0000034 magnetization
augmentation part -22.6607916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9993
1.3469 1.3469 0.3040
free energy = -0.640717142160E+03 energy without entropy= -0.640739731028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2177
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 1.7108: real time 1.7243
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 1.9582: real time 1.9717
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.6562623E-06 (-0.1309702E-05)
number of electron 526.0000034 magnetization
augmentation part -22.6607916 magnetization
free energy = -0.640717141504E+03 energy without entropy= -0.640739659596E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5585 2 -88.2836 3 -87.9981 4 -88.6683 5 -88.5690
6 -88.2868 7 -88.3689 8 -88.9559 9 -88.7984 10 -88.2966
11 -87.9931 12 -88.7364 13 -88.3587 14 -88.2879 15 -88.3486
16 -89.1217 17 -89.0318 18 -88.3002 19 -88.0171 20 -88.7505
21 -88.6562 22 -88.3537 23 -88.2965 24 -89.1542 25 -88.6169
26 -88.3011 27 -88.0021 28 -88.7015 29 -88.5077 30 -88.3509
31 -88.3374 32 -89.1538 33 -88.4915 34 -88.2644 35 -88.0060
36 -88.5120 37 -88.1954 38 -88.3003 39 -88.3078 40 -88.9346
41 -88.5106 42 -88.2866 43 -88.0271 44 -88.5218 45 -88.3721
46 -88.2765 47 -88.3180 48 -88.2310 49 -88.4951 50 -88.2877
51 -88.0291 52 -88.5444 53 -88.2730 54 -88.3230 55 -88.4233
56 -88.1336 57 -88.5251 58 -88.2772 59 -88.0199 60 -88.5226
61 -88.3948 62 -88.3348 63 -88.3412 64 -88.2454 65 -88.5118
66 -88.2757 67 -87.9776 68 -88.5972 69 -88.5655 70 -88.3223
71 -88.3383 72 -88.2118 73 -88.6547 74 -88.3171 75 -87.9957
76 -88.7111 77 -88.3557 78 -88.3140 79 -88.3337 80 -88.9671
81 -88.8440 82 -88.3702 83 -88.0314 84 -89.4478 85 -88.5776
86 -88.4382 87 -88.3075 88 -89.0572 89 -88.5355 90 -88.3202
91 -87.9936 92 -88.7064 93 -88.4632 94 -88.4511 95 -88.3610
96 -88.9493 97 -88.4703 98 -88.2714 99 -88.0126 100 -88.5375
101 -88.1917 102 -88.3244 103 -88.3264 104 -88.3860 105 -88.2642
106 -88.3301 107 -88.0053 108 -88.6784 109 -88.2992 110 -88.3087
111 -88.3335 112 -88.1193 113 -89.3183 114 -88.3746 115 -88.0119
116 -89.4575 117 -88.4789 118 -88.4406 119 -88.3572 120 -88.9859
121 -88.6135 122 -88.3141 123 -88.0307 124 -88.7520 125 -88.8371
126 -88.4737 127 -88.3172 128 -88.9532 129-106.5362
E-fermi : 0.6414 XC(G=0): -5.7633 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0230 2.00000
2 -20.9979 2.00000
3 -20.9956 2.00000
4 -20.9612 2.00000
5 -20.9547 2.00000
6 -11.7305 2.00000
7 -11.0680 2.00000
8 -10.8708 2.00000
9 -10.7639 2.00000
10 -10.4949 2.00000
11 -10.4894 2.00000
12 -10.4314 2.00000
13 -10.3261 2.00000
14 -10.0449 2.00000
15 -10.0291 2.00000
16 -9.9977 2.00000
17 -9.9420 2.00000
18 -9.8814 2.00000
19 -9.7492 2.00000
20 -9.5825 2.00000
21 -9.5599 2.00000
22 -9.3962 2.00000
23 -9.3733 2.00000
24 -9.3391 2.00000
25 -9.2977 2.00000
26 -9.2158 2.00000
27 -9.1800 2.00000
28 -9.0085 2.00000
29 -9.0068 2.00000
30 -8.9953 2.00000
31 -8.9186 2.00000
32 -8.8918 2.00000
33 -8.8586 2.00000
34 -8.8100 2.00000
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1163: real time 0.1231
FORLOC: cpu time 0.2394: real time 0.2394
FORNL : cpu time 0.4158: real time 0.4185
STRESS: cpu time 1.2820: real time 1.2878
FORCOR: cpu time 0.4577: real time 0.4576
FORHAR: cpu time 0.2787: real time 0.2787
MIXING: cpu time 0.0082: real time 0.0082
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37533.37950 38879.22405-48037.69903 -8.06788 -112.19729 74.06972
Hartree 41130.27526 41780.44177-39918.92185 -6.12082 -67.36715 17.42450
E(xc) -1670.42070 -1671.90364 -1670.75481 -0.00923 -0.11588 -0.36361
Local -85213.34038-87303.35027 81404.17373 14.35518 178.97214 -99.38141
n-local 5046.90923 5148.67184 5019.86331 0.06332 -2.22453 13.53454
augment -575.25220 -593.58738 -577.53062 -0.00067 0.79111 -1.37030
Kinetic 3598.22985 3682.88549 3650.82425 -0.09228 0.87606 -4.37222
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.5676670 46.0336379 -6.3932498 0.1276187 -1.2655322 -0.4587701
in kB -8.6470152 14.9826316 -2.0808198 0.0415362 -0.4118945 -0.1493165
external PRESSURE = 1.4182655 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
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length of vectors
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-----------------------------------------------------------------------------------------------
0.122E+02 0.244E+01 -.741E+02 0.782E-13 0.135E-12 0.108E-11 -.121E+02 -.243E+01 0.742E+02 0.959E-03 -.832E-04 -.437E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92212 2.01247 12.50891 0.013223 0.008269 0.014776
2.88020 1.92013 8.39306 -0.104572 0.004910 0.034249
0.96007 1.92013 7.02047 -0.019157 -0.007884 -0.120403
2.88267 1.94837 13.85475 -0.009786 -0.006581 -0.015649
0.95355 0.01193 11.18036 0.011646 0.011438 -0.012243
2.88020 0.00000 9.74976 -0.443624 0.011073 -0.035257
0.96007 0.00000 5.64686 0.061772 -0.000773 0.115956
1.97640 0.00657 14.76285 0.021411 0.001719 0.014506
0.92744 5.75226 12.58969 0.012800 -0.014098 -0.002778
2.88020 5.76040 8.39306 -0.046454 -0.023443 0.051644
0.96007 5.76040 7.02047 -0.021894 -0.034543 0.023652
2.94197 5.75436 13.87505 0.008473 -0.004147 0.003844
0.95970 3.89407 11.11754 -0.005209 0.003728 -0.000730
2.88020 3.84027 9.74976 -0.006923 0.007316 -0.035481
0.96007 3.84027 5.64686 0.059953 0.014811 0.057101
3.99025 3.84005 14.65114 0.012684 0.003978 0.019909
0.95976 9.58090 12.59941 0.016248 -0.002770 -0.004804
2.88020 9.60067 8.39306 -0.012376 0.012491 0.073977
0.96007 9.60067 7.02047 -0.037672 0.042701 0.080724
2.97506 9.61188 13.86554 0.004328 -0.009349 0.004906
0.95180 7.66405 11.19469 0.007823 0.007101 -0.016893
2.88020 7.68054 9.74976 -0.346559 0.023238 0.060605
0.96007 7.68054 5.64686 -0.015570 0.004069 -0.109728
4.04211 7.67239 14.57716 -0.018212 0.002592 0.005230
0.94323 13.36135 12.47957 -0.015855 -0.024306 0.027984
2.88020 13.44094 8.39306 -0.138591 0.015431 0.058670
0.96007 13.44094 7.02047 -0.047503 0.049248 -0.098313
2.87701 13.42352 13.85433 0.017441 0.000368 0.003578
0.94918 11.45987 11.13571 -0.007366 -0.002162 -0.015750
2.88020 11.52081 9.74976 -0.080867 -0.069927 -0.009960
0.96007 11.52081 5.64686 0.041356 0.003185 0.013527
3.99455 11.53866 14.65744 -0.009818 -0.011690 0.008101
4.82063 1.82458 12.47849 -0.006970 -0.006981 -0.007377
6.72047 1.92013 8.39306 0.115406 0.015769 0.005102
4.80034 1.92013 7.02047 0.006922 -0.003763 -0.015960
6.70421 2.01275 13.88548 0.012976 -0.000618 -0.008062
4.79808 -0.00110 11.04967 0.001431 -0.005824 -0.000720
6.72047 0.00000 9.74976 0.368583 -0.026760 -0.007411
4.80034 0.00000 5.64686 0.020197 -0.000333 -0.008561
7.67029 -0.00250 14.60314 -0.005873 0.002057 0.000776
4.85500 5.73520 12.38509 0.000872 -0.004445 -0.007814
6.72047 5.76040 8.39306 0.036032 -0.004924 0.015499
4.80034 5.76040 7.02047 0.004988 -0.014830 -0.071049
6.62594 5.74269 13.94259 -0.004862 0.011185 -0.004444
4.79983 3.76792 11.11145 -0.002791 0.014815 -0.008507
6.72047 3.84027 9.74976 -0.013938 -0.005846 -0.005931
4.80034 3.84027 5.64686 0.014198 0.012022 0.008300
6.21969 3.84020 15.34151 -0.019874 -0.011726 -0.001249
4.85804 9.62043 12.36173 0.010406 -0.006576 0.007848
6.72047 9.60067 8.39306 -0.004064 -0.006701 0.034313
4.80034 9.60067 7.02047 0.000572 0.009110 -0.031680
6.60196 9.61724 13.94648 -0.005233 -0.015229 -0.011631
4.80482 7.67386 11.06681 -0.003603 0.001556 0.006204
6.72047 7.68054 9.74976 0.385600 0.038535 0.031575
4.80034 7.68054 5.64686 0.017948 0.000898 0.119600
6.23707 7.67665 15.28568 0.005479 -0.001401 -0.001279
4.82375 13.53328 12.47768 -0.017906 0.002473 -0.005848
6.72047 13.44094 8.39306 0.143871 0.006114 0.014363
4.80034 13.44094 7.02047 0.010709 -0.004956 0.002946
6.70793 13.33937 13.88494 0.003150 0.005726 0.016787
4.80042 11.59144 11.11083 0.005313 0.003657 -0.014012
6.72047 11.52081 9.74976 0.103390 -0.062642 0.050312
4.80034 11.52081 5.64686 0.005258 -0.011793 -0.018684
6.22081 11.52345 15.35817 -0.003777 0.005418 -0.011424
8.64639 2.00875 12.49082 -0.020927 -0.003071 0.010938
10.56074 1.92013 8.39306 -0.158537 -0.012562 -0.045918
8.64061 1.92013 7.02047 -0.024488 -0.004737 -0.112139
10.48724 1.77572 13.95249 -0.006915 -0.005280 -0.009953
8.64319 -0.00447 11.18205 -0.022366 0.019831 0.000712
10.56074 0.00000 9.74976 -0.455625 0.078662 -0.041511
8.64061 0.00000 5.64686 -0.005856 0.004065 0.078768
9.88110 -0.03997 15.34769 -0.004276 0.012522 -0.002128
8.60770 5.75092 12.59598 -0.006137 -0.015975 -0.011103
10.56074 5.76040 8.39306 0.051292 -0.030745 0.027276
8.64061 5.76040 7.02047 0.028370 -0.012843 0.020548
10.67301 5.69769 13.77328 -0.001509 -0.012470 -0.002427
8.64318 3.89688 11.11551 0.010814 0.007953 0.013131
10.56074 3.84027 9.74976 -0.085305 -0.086958 -0.031859
8.64061 3.84027 5.64686 -0.036307 -0.006807 0.049076
11.58262 3.72151 14.62382 -0.002917 -0.004669 0.020051
8.59998 9.57410 12.62973 0.002919 0.012647 -0.001663
10.56074 9.60067 8.39306 0.200590 -0.022097 0.071495
8.64061 9.60067 7.02047 0.007712 0.033500 0.073398
10.48006 9.55578 14.18240 0.001331 -0.017985 0.008253
8.64050 7.66857 11.20305 -0.003374 -0.002006 -0.013194
10.56074 7.68054 9.74976 -0.633707 0.094206 0.171349
8.64061 7.68054 5.64686 0.010716 -0.007554 -0.087772
11.29195 7.55238 15.17749 -0.013779 -0.018393 0.003450
8.64398 13.34738 12.48766 -0.000599 -0.006383 0.032019
10.56074 13.44094 8.39306 -0.174939 -0.015016 -0.082935
8.64061 13.44094 7.02047 -0.030376 0.084328 -0.106101
10.52801 13.53893 13.90941 0.019715 0.016268 0.019425
8.65572 11.44784 11.14258 -0.010696 -0.018722 -0.009550
10.56074 11.52081 9.74976 -0.481608 0.052678 -0.195541
8.64061 11.52081 5.64686 -0.009507 0.004280 0.042505
11.23495 11.60042 15.18005 0.008478 -0.024788 0.004907
12.47658 1.85452 12.60119 -0.001172 0.012204 0.021187
14.40101 1.92013 8.39306 0.149184 0.018958 -0.075750
12.48088 1.92013 7.02047 0.027346 -0.000482 0.048782
14.40604 1.95841 13.97521 0.023632 -0.004227 0.001095
12.47718 0.18233 11.02202 -0.005035 -0.017317 -0.001104
14.40101 0.00000 9.74976 0.402769 0.110210 0.011290
12.48088 0.00000 5.64686 -0.004157 -0.003277 -0.037180
15.08028 0.01842 15.15189 0.021313 0.016791 -0.021120
12.50735 5.55272 12.29445 0.017056 -0.058718 0.040295
14.40101 5.76040 8.39306 -0.044696 -0.019267 0.000787
12.48088 5.76040 7.02047 -0.011520 0.015957 -0.020882
14.26655 5.60451 13.85734 0.011781 -0.028125 -0.012880
12.48181 3.64022 11.08251 -0.004710 -0.012172 0.042405
14.40101 3.84027 9.74976 0.085411 -0.126436 -0.033660
12.48088 3.84027 5.64686 -0.024083 0.023124 -0.029126
13.81578 3.80681 15.36172 -0.010558 -0.017141 -0.021140
12.50920 8.23579 13.17642 0.026364 -0.003683 0.052005
14.40101 9.60067 8.39306 -0.170400 -0.031584 0.046177
12.48088 9.60067 7.02047 -0.022552 -0.010029 -0.025389
14.49293 9.57673 14.20424 -0.013342 -0.005591 0.001320
12.48517 7.44579 11.00798 0.001075 0.044434 -0.037318
14.40101 7.68054 9.74976 0.589446 0.104676 0.107426
12.48088 7.68054 5.64686 0.064097 -0.001561 0.063445
13.74119 7.54759 15.15581 -0.021047 -0.002453 -0.008806
12.46671 13.85539 12.55128 -0.002892 -0.003426 -0.029051
14.40101 13.44094 8.39306 0.182330 -0.003599 -0.124196
12.48088 13.44094 7.02047 0.020962 -0.009375 0.083593
14.40744 13.50891 13.89022 -0.016385 -0.043897 0.034246
12.48048 12.18477 10.84714 0.011146 -0.018065 0.043860
14.40101 11.52081 9.74976 0.457409 0.068218 -0.187098
12.48088 11.52081 5.64686 0.003422 -0.029518 -0.067320
13.69985 11.60580 15.21197 0.014609 0.007427 0.005604
12.48458 10.83943 12.91830 0.005448 -0.013916 -0.031927
-----------------------------------------------------------------------------------
total drift: 0.028057 0.005457 0.008757
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7171415039 eV
energy without entropy= -640.7396595960 energy(sigma->0) = -640.72464753
d Force = 0.1293499E-03[ 0.803E-05, 0.251E-03] d Energy = 0.1290094E-03 0.340E-06
d Force = 0.3257962E+01[ 0.326E+01, 0.326E+01] d Ewald = 0.3257963E+01-0.411E-06
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2503: real time 0.2504
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1950: real time 0.1956
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4428: real time 0.4487
LOOP+: cpu time 16.8188: real time 16.9410
----------------------------------------- Iteration 53( 1) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2172
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3492: real time 2.3618
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1161: real time 0.1232
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7193: real time 2.7390
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8660630E-03 (-0.1365420E+00)
number of electron 526.0000048 magnetization
augmentation part -22.6612930 magnetization
free energy = -0.640716276097E+03 energy without entropy= -0.640738596666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6388: real time 2.6531
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1233
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0089: real time 3.0303
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.3563714E-02 (-0.4034036E-02)
number of electron 526.0000048 magnetization
augmentation part -22.6596068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8766
0.8766
free energy = -0.640719839811E+03 energy without entropy= -0.640742466937E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7112: real time 2.7242
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1159: real time 0.1233
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.0815: real time 3.1017
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1874604E-04 (-0.1695981E-03)
number of electron 526.0000048 magnetization
augmentation part -22.6598239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9103
0.9103 0.9103
free energy = -0.640719858557E+03 energy without entropy= -0.640742498227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2178
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6928: real time 2.7064
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1165: real time 0.1244
MIXING: cpu time 0.0077: real time 0.0077
--------------------------------------------
LOOP: cpu time 3.0645: real time 3.0860
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2075476E-04 (-0.9030132E-04)
number of electron 526.0000048 magnetization
augmentation part -22.6598414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9674
1.2733 1.2733 0.3557
free energy = -0.640719879312E+03 energy without entropy= -0.640742638098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6588: real time 2.6728
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1161: real time 0.1230
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.0301: real time 3.0510
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.6581215E-04 (-0.4850400E-04)
number of electron 526.0000048 magnetization
augmentation part -22.6598017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1095
2.2230 1.0840 0.8385 0.2924
free energy = -0.640719813500E+03 energy without entropy= -0.640742142372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6217: real time 2.6365
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1233
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 2.9930: real time 3.0148
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.3529851E-05 (-0.1483037E-04)
number of electron 526.0000048 magnetization
augmentation part -22.6597955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0250
2.4527 0.9694 0.9694 0.2862 0.4474
free energy = -0.640719817030E+03 energy without entropy= -0.640742508858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 7) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2175
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.0960: real time 2.1094
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 2.3430: real time 2.3563
eigenvalue-minimisations : 560
total energy-change (2. order) : 0.9331256E-05 (-0.5261738E-05)
number of electron 526.0000048 magnetization
augmentation part -22.6597955 magnetization
free energy = -0.640719807698E+03 energy without entropy= -0.640742405031E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5581 2 -88.2835 3 -87.9979 4 -88.6679 5 -88.5673
6 -88.2854 7 -88.3681 8 -88.9431 9 -88.8001 10 -88.2958
11 -87.9925 12 -88.7356 13 -88.3556 14 -88.2866 15 -88.3480
16 -89.1182 17 -89.0315 18 -88.2997 19 -88.0170 20 -88.7497
21 -88.6553 22 -88.3535 23 -88.2961 24 -89.1523 25 -88.6176
26 -88.3005 27 -88.0013 28 -88.7015 29 -88.5049 30 -88.3507
31 -88.3374 32 -89.1492 33 -88.4909 34 -88.2641 35 -88.0053
36 -88.5125 37 -88.1930 38 -88.2993 39 -88.3071 40 -88.9338
41 -88.5084 42 -88.2857 43 -88.0265 44 -88.5220 45 -88.3706
46 -88.2763 47 -88.3178 48 -88.2284 49 -88.4954 50 -88.2873
51 -88.0286 52 -88.5436 53 -88.2713 54 -88.3224 55 -88.4233
56 -88.1333 57 -88.5246 58 -88.2767 59 -88.0193 60 -88.5222
61 -88.3948 62 -88.3347 63 -88.3406 64 -88.2430 65 -88.5117
66 -88.2760 67 -87.9774 68 -88.5962 69 -88.5654 70 -88.3220
71 -88.3378 72 -88.2126 73 -88.6566 74 -88.3169 75 -87.9953
76 -88.7153 77 -88.3542 78 -88.3151 79 -88.3332 80 -88.9724
81 -88.8427 82 -88.3694 83 -88.0312 84 -89.4462 85 -88.5776
86 -88.4381 87 -88.3073 88 -89.0577 89 -88.5352 90 -88.3189
91 -87.9929 92 -88.7074 93 -88.4633 94 -88.4515 95 -88.3609
96 -88.9510 97 -88.4659 98 -88.2708 99 -88.0116 100 -88.5389
101 -88.1901 102 -88.3221 103 -88.3259 104 -88.3965 105 -88.2702
106 -88.3298 107 -88.0047 108 -88.6827 109 -88.2996 110 -88.3089
111 -88.3332 112 -88.1222 113 -89.3247 114 -88.3742 115 -88.0113
116 -89.4569 117 -88.4862 118 -88.4406 119 -88.3569 120 -88.9848
121 -88.6098 122 -88.3116 123 -88.0296 124 -88.7552 125 -88.8341
126 -88.4725 127 -88.3169 128 -88.9549 129-106.5365
E-fermi : 0.6419 XC(G=0): -5.7641 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0235 2.00000
2 -20.9988 2.00000
3 -20.9957 2.00000
4 -20.9617 2.00000
5 -20.9552 2.00000
6 -11.7344 2.00000
7 -11.0656 2.00000
8 -10.8699 2.00000
9 -10.7628 2.00000
10 -10.4924 2.00000
11 -10.4867 2.00000
12 -10.4285 2.00000
13 -10.3257 2.00000
14 -10.0436 2.00000
15 -10.0270 2.00000
16 -9.9968 2.00000
17 -9.9413 2.00000
18 -9.8797 2.00000
19 -9.7483 2.00000
20 -9.5818 2.00000
21 -9.5594 2.00000
22 -9.3947 2.00000
23 -9.3720 2.00000
24 -9.3388 2.00000
25 -9.2960 2.00000
26 -9.2133 2.00000
27 -9.1789 2.00000
28 -9.0075 2.00000
29 -9.0050 2.00000
30 -8.9938 2.00000
31 -8.9180 2.00000
32 -8.8918 2.00000
33 -8.8578 2.00000
34 -8.8082 2.00000
35 -8.7678 2.00000
36 -8.7111 2.00000
37 -8.6650 2.00000
38 -8.6483 2.00000
39 -8.5851 2.00000
40 -8.5324 2.00000
41 -8.4689 2.00000
42 -8.4399 2.00000
43 -8.4377 2.00000
44 -8.4245 2.00000
45 -8.3567 2.00000
46 -8.3403 2.00000
47 -8.2911 2.00000
48 -8.2233 2.00000
49 -8.2074 2.00000
50 -8.2039 2.00000
51 -8.1593 2.00000
52 -8.1284 2.00000
53 -7.9313 2.00000
54 -7.8982 2.00000
55 -7.8061 2.00000
56 -7.8021 2.00000
57 -7.7406 2.00000
58 -7.6973 2.00000
59 -7.5954 2.00000
60 -7.4907 2.00000
61 -7.3323 2.00000
62 -7.2920 2.00000
63 -7.2450 2.00000
64 -7.2192 2.00000
65 -7.1190 2.00000
66 -7.0701 2.00000
67 -7.0480 2.00000
68 -6.9651 2.00000
69 -6.8399 2.00000
70 -6.7976 2.00000
71 -6.6207 2.00000
72 -6.6023 2.00000
73 -6.5789 2.00000
74 -6.4726 2.00000
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77 -6.2574 2.00000
78 -6.1976 2.00000
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83 -5.9293 2.00000
84 -5.9220 2.00000
85 -5.8811 2.00000
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87 -5.7481 2.00000
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89 -5.7129 2.00000
90 -5.7046 2.00000
91 -5.6866 2.00000
92 -5.6407 2.00000
93 -5.6068 2.00000
94 -5.5630 2.00000
95 -5.5470 2.00000
96 -5.5230 2.00000
97 -5.5115 2.00000
98 -5.4450 2.00000
99 -5.3798 2.00000
100 -5.2986 2.00000
101 -5.2601 2.00000
102 -5.2505 2.00000
103 -5.2277 2.00000
104 -5.0912 2.00000
105 -4.9901 2.00000
106 -4.9174 2.00000
107 -4.7825 2.00000
108 -4.6275 2.00000
109 -4.5141 2.00000
110 -4.5055 2.00000
111 -4.4750 2.00000
112 -4.3930 2.00000
113 -4.3783 2.00000
114 -4.3412 2.00000
115 -4.3178 2.00000
116 -4.2537 2.00000
117 -4.2107 2.00000
118 -4.1952 2.00000
119 -4.0213 2.00000
120 -4.0070 2.00000
121 -3.9206 2.00000
122 -3.8459 2.00000
123 -3.8116 2.00000
124 -3.6915 2.00000
125 -3.5395 2.00000
126 -3.5015 2.00000
127 -3.4397 2.00000
128 -3.3640 2.00000
129 -3.2663 2.00000
130 -3.2594 2.00000
131 -3.2330 2.00000
132 -3.2120 2.00000
133 -3.1705 2.00000
134 -3.1508 2.00000
135 -3.1343 2.00000
136 -3.0848 2.00000
137 -3.0626 2.00000
138 -3.0356 2.00000
139 -3.0074 2.00000
140 -2.9949 2.00000
141 -2.9867 2.00000
142 -2.9535 2.00000
143 -2.9378 2.00000
144 -2.9276 2.00000
145 -2.8814 2.00000
146 -2.8518 2.00000
147 -2.8089 2.00000
148 -2.7525 2.00000
149 -2.7402 2.00000
150 -2.6855 2.00000
151 -2.6614 2.00000
152 -2.6460 2.00000
153 -2.6255 2.00000
154 -2.6155 2.00000
155 -2.5976 2.00000
156 -2.5857 2.00000
157 -2.5555 2.00000
158 -2.5446 2.00000
159 -2.4382 2.00000
160 -2.4311 2.00000
161 -2.4151 2.00000
162 -2.3915 2.00000
163 -2.3695 2.00000
164 -2.3513 2.00000
165 -2.3377 2.00000
166 -2.2823 2.00000
167 -2.2645 2.00000
168 -2.2288 2.00000
169 -2.2068 2.00000
170 -2.1859 2.00000
171 -2.1514 2.00000
172 -2.1360 2.00000
173 -2.0933 2.00000
174 -2.0894 2.00000
175 -2.0596 2.00000
176 -2.0482 2.00000
177 -2.0248 2.00000
178 -1.9797 2.00000
179 -1.9632 2.00000
180 -1.9281 2.00000
181 -1.8833 2.00000
182 -1.8521 2.00000
183 -1.8349 2.00000
184 -1.7874 2.00000
185 -1.7019 2.00000
186 -1.6675 2.00000
187 -1.6504 2.00000
188 -1.6432 2.00000
189 -1.6162 2.00000
190 -1.5702 2.00000
191 -1.5473 2.00000
192 -1.5416 2.00000
193 -1.5132 2.00000
194 -1.5085 2.00000
195 -1.4851 2.00000
196 -1.4164 2.00000
197 -1.4014 2.00000
198 -1.3931 2.00000
199 -1.3604 2.00000
200 -1.3401 2.00000
201 -1.3210 2.00000
202 -1.2978 2.00000
203 -1.2726 2.00000
204 -1.2556 2.00000
205 -1.2438 2.00000
206 -1.2038 2.00000
207 -1.1256 2.00000
208 -1.1170 2.00000
209 -1.0708 2.00000
210 -1.0488 2.00000
211 -1.0239 2.00000
212 -0.9703 2.00000
213 -0.9423 2.00000
214 -0.9359 2.00000
215 -0.8919 2.00000
216 -0.8420 2.00000
217 -0.8272 2.00000
218 -0.8087 2.00000
219 -0.7558 2.00000
220 -0.7516 2.00000
221 -0.7200 2.00000
222 -0.6704 2.00000
223 -0.5935 2.00000
224 -0.5524 2.00000
225 -0.5480 2.00000
226 -0.5242 2.00000
227 -0.4455 2.00000
228 -0.4288 2.00000
229 -0.4079 2.00000
230 -0.3164 2.00000
231 -0.2747 2.00000
232 -0.2277 2.00000
233 -0.1956 2.00000
234 -0.1427 2.00000
235 -0.1376 2.00000
236 -0.0772 2.00000
237 -0.0373 2.00002
238 -0.0127 2.00004
239 0.0218 2.00011
240 0.0538 2.00026
241 0.0609 2.00032
242 0.0727 2.00043
243 0.0989 2.00084
244 0.1190 2.00137
245 0.1385 2.00215
246 0.1723 2.00445
247 0.2089 2.00905
248 0.2389 2.01524
249 0.3690 2.06597
250 0.3740 2.06746
251 0.3853 2.06995
252 0.4045 2.07045
253 0.4140 2.06840
254 0.4427 2.04940
255 0.4958 1.94006
256 0.4962 1.93885
257 0.5061 1.90442
258 0.5104 1.88821
259 0.5221 1.83883
260 0.5339 1.78210
261 0.5438 1.72921
262 0.5633 1.61136
263 0.5758 1.52648
264 0.5971 1.36827
265 0.7804 0.08543
266 0.7884 0.05850
267 0.8611 -0.06491
268 1.0048 -0.02776
269 1.1270 -0.00321
270 1.1568 -0.00165
271 1.2908 -0.00004
272 1.2945 -0.00004
273 1.3495 -0.00001
274 1.3873 -0.00000
275 1.3923 -0.00000
276 1.4268 -0.00000
277 1.4655 -0.00000
278 1.4922 -0.00000
279 1.5076 -0.00000
280 1.5317 -0.00000
281 1.5478 -0.00000
282 1.6148 -0.00000
283 1.6780 -0.00000
284 1.9150 -0.00000
285 1.9461 -0.00000
286 2.0496 -0.00000
287 2.0746 -0.00000
288 2.0935 -0.00000
289 2.1006 -0.00000
290 2.1549 -0.00000
291 2.2395 -0.00000
292 2.2448 -0.00000
293 2.2912 -0.00000
294 2.3173 -0.00000
295 2.3437 -0.00000
296 2.3825 -0.00000
297 2.4117 -0.00000
298 2.4776 -0.00000
299 2.5114 -0.00000
300 2.5812 -0.00000
301 2.6096 -0.00000
302 2.6400 -0.00000
303 2.6678 -0.00000
304 2.7095 -0.00000
305 2.7332 -0.00000
306 2.7437 -0.00000
307 2.8122 -0.00000
308 2.8361 -0.00000
309 2.8735 -0.00000
310 2.8826 -0.00000
311 2.8930 -0.00000
312 2.9164 -0.00000
313 2.9441 -0.00000
314 2.9561 -0.00000
315 3.0187 -0.00000
316 3.0390 -0.00000
317 3.0657 -0.00000
318 3.0820 -0.00000
319 3.0984 -0.00000
320 3.1124 -0.00000
321 3.1309 -0.00000
322 3.1505 -0.00000
323 3.1742 -0.00000
324 3.1852 -0.00000
325 3.2200 -0.00000
326 3.2367 -0.00000
327 3.2624 -0.00000
328 3.3000 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.560 -0.002 0.000 0.001 -0.004 0.001 0.002
26.560 37.066 -0.003 0.001 0.002 -0.005 0.001 0.003
-0.002 -0.003 4.269 -0.000 -0.000 7.960 -0.001 -0.000
0.000 0.001 -0.000 4.270 0.000 -0.001 7.961 0.001
0.001 0.002 -0.000 0.000 4.270 -0.000 0.001 7.961
-0.004 -0.005 7.960 -0.001 -0.000 14.852 -0.001 -0.001
0.001 0.001 -0.001 7.961 0.001 -0.001 14.854 0.001
0.002 0.003 -0.000 0.001 7.961 -0.001 0.001 14.854
total augmentation occupancy for first ion, spin component: 1
5.785 -2.217 0.049 -0.002 0.070 -0.013 -0.006 -0.022
-2.217 0.987 -0.004 -0.011 -0.068 -0.002 0.010 0.017
0.049 -0.004 3.267 -0.107 0.007 -0.786 0.031 -0.000
-0.002 -0.011 -0.107 3.144 -0.034 0.031 -0.768 0.007
0.070 -0.068 0.007 -0.034 3.099 -0.000 0.007 -0.747
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-0.022 0.017 -0.000 0.007 -0.747 -0.001 -0.002 0.188
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1232
FORLOC: cpu time 0.2395: real time 0.2394
FORNL : cpu time 0.4157: real time 0.4176
STRESS: cpu time 1.2808: real time 1.2854
FORCOR: cpu time 0.4580: real time 0.4579
FORHAR: cpu time 0.2788: real time 0.2788
MIXING: cpu time 0.0090: real time 0.0090
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37519.12752 38865.75380-48023.38527 -8.19056 -113.13994 73.81213
Hartree 41116.63574 41768.02490-39906.08623 -6.14164 -67.94029 17.20507
E(xc) -1670.40067 -1671.87595 -1670.73282 -0.00976 -0.12148 -0.36177
Local -85185.43806-87277.43947 81377.08872 14.50132 180.49444 -98.95916
n-local 5046.84785 5148.40968 5019.79420 0.03741 -2.25430 13.53587
augment -575.23085 -593.56683 -577.49410 0.00904 0.81569 -1.38220
Kinetic 3598.19105 3682.97594 3650.56392 -0.09474 1.01118 -4.34962
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.6156396 45.9338431 -6.5998155 0.1110709 -1.1347009 -0.4996805
in kB -8.6626290 14.9501513 -2.1480511 0.0361504 -0.3693127 -0.1626317
external PRESSURE = 1.3798238 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.554E+01 -.897E+01 -.330E+03 -.531E+01 0.939E+01 0.329E+03 -.202E+00 -.430E+00 0.136E+01 0.302E-04 0.102E-02 -.105E-02
-.228E+01 0.193E+02 -.106E+03 0.256E+01 -.202E+02 0.105E+03 -.269E+00 0.928E+00 0.113E+01 0.224E-02 -.295E-02 0.359E-02
-.537E+01 0.277E+01 0.154E+03 0.547E+01 -.301E+01 -.154E+03 -.148E+00 0.226E+00 -.888E-01 0.203E-02 -.461E-03 -.166E-02
-.200E+00 0.189E+01 0.241E+03 0.158E+00 -.196E+01 -.242E+03 0.226E-01 0.850E-01 0.669E+00 0.789E-02 0.384E-03 -.161E-03
-.485E+02 0.142E+02 -.238E+03 0.469E+02 -.156E+02 0.237E+03 0.155E+01 0.137E+01 0.568E+00 -.133E-02 -.156E-02 0.141E-02
-.590E+00 0.111E+02 -.255E+02 0.568E+00 -.937E+01 0.264E+02 0.138E-01 -.176E+01 -.881E+00 0.281E-02 -.146E-02 0.310E-02
-.820E+01 0.711E-02 0.589E+02 0.815E+01 -.258E+00 -.593E+02 0.118E+00 0.125E+00 0.373E+00 0.300E-02 -.675E-03 -.189E-02
-.145E+00 -.105E-01 0.316E+03 0.157E+00 -.318E-01 -.319E+03 -.439E-01 0.659E-01 0.206E+01 0.795E-02 -.116E-02 0.852E-03
-.306E+02 0.481E+01 -.335E+03 0.314E+02 -.468E+01 0.336E+03 -.817E+00 -.141E+00 -.167E+01 0.435E-03 -.795E-03 0.147E-03
-.238E+01 0.670E+02 -.162E+03 0.253E+01 -.675E+02 0.161E+03 -.130E+00 0.476E+00 0.180E+01 0.132E-02 -.256E-03 0.347E-02
-.687E+01 0.481E+01 0.159E+03 0.698E+01 -.496E+01 -.159E+03 -.282E+00 0.118E+00 0.924E-01 0.174E-02 0.723E-03 -.120E-02
-.225E+00 0.301E+01 0.245E+03 0.167E+00 -.290E+01 -.245E+03 0.277E-01 -.113E+00 0.758E+00 0.763E-02 -.442E-03 0.776E-04
-.105E+03 0.310E+02 -.290E+03 0.106E+03 -.309E+02 0.290E+03 -.307E+00 -.111E+00 -.295E+00 -.113E-02 0.591E-03 0.121E-02
0.329E+00 0.809E+01 0.233E+01 -.145E+00 -.105E+02 -.234E+01 -.188E+00 0.236E+01 0.575E-01 0.331E-02 0.137E-02 -.771E-03
-.152E+02 0.386E+01 0.655E+02 0.148E+02 -.412E+01 -.663E+02 0.988E+00 0.361E+00 0.960E+00 0.165E-02 0.303E-03 -.207E-02
0.115E-01 0.159E+01 0.318E+03 0.164E+00 -.163E+01 -.320E+03 -.119E+00 0.313E-01 0.170E+01 0.838E-02 -.322E-04 0.727E-03
-.533E+02 0.289E+02 -.346E+03 0.544E+02 -.294E+02 0.346E+03 -.114E+01 0.431E+00 0.209E-02 -.120E-02 0.307E-04 0.565E-03
-.734E+00 -.639E+02 -.143E+03 0.657E+00 0.657E+02 0.142E+03 0.776E-01 -.180E+01 0.134E+01 0.140E-02 -.117E-02 0.471E-03
-.101E+02 -.593E+01 0.162E+03 0.103E+02 0.582E+01 -.162E+03 -.601E-01 0.112E+00 -.305E+00 0.262E-02 0.670E-03 -.259E-02
-.189E+00 -.298E+01 0.247E+03 0.201E+00 0.299E+01 -.248E+03 0.251E-02 -.238E-01 0.881E+00 0.645E-02 0.167E-02 -.200E-03
-.334E+02 -.300E+02 -.252E+03 0.340E+02 0.312E+02 0.251E+03 -.616E+00 -.121E+01 0.917E+00 0.310E-03 -.892E-03 0.163E-02
-.491E+00 -.425E+02 0.604E+02 0.430E+00 0.423E+02 -.606E+02 0.547E-01 0.247E+00 0.104E+00 0.365E-02 -.131E-02 0.274E-02
-.227E+02 0.679E+01 0.803E+02 0.231E+02 -.625E+01 -.814E+02 -.135E-01 -.465E+00 0.900E+00 0.158E-02 -.402E-03 -.114E-02
-.171E+00 0.307E+00 0.320E+03 0.176E+00 -.293E+00 -.322E+03 -.893E-02 -.436E-01 0.224E+01 0.744E-02 0.112E-02 0.120E-02
-.654E+02 -.305E+02 -.387E+03 0.663E+02 0.307E+02 0.387E+03 -.962E+00 -.208E+00 -.761E+00 -.219E-03 0.603E-04 -.146E-03
-.565E+01 0.106E+02 -.475E+03 0.559E+01 -.799E+01 0.467E+03 0.397E-01 -.270E+01 0.742E+01 0.860E-02 0.120E-01 -.664E-02
-----------------------------------------------------------------------------------------------
0.123E+02 0.243E+01 -.748E+02 -.995E-13 0.103E-12 0.341E-12 -.123E+02 -.243E+01 0.747E+02 0.830E-02 -.163E-02 0.150E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92353 2.01187 12.50881 0.009745 0.014649 0.003335
2.88020 1.92013 8.39306 -0.103467 0.004505 0.033348
0.96007 1.92013 7.02047 -0.019973 -0.007609 -0.119531
2.88265 1.94699 13.85500 0.004131 0.007838 -0.008986
0.95498 0.01148 11.17935 -0.008303 -0.008712 0.012525
2.88020 0.00000 9.74976 -0.434651 0.008849 -0.038081
0.96007 0.00000 5.64686 0.062069 -0.001154 0.115387
1.98206 0.00590 14.76927 0.024290 -0.006876 0.009484
0.92844 5.75103 12.58849 0.003989 -0.003703 -0.002395
2.88020 5.76040 8.39306 -0.046628 -0.024219 0.051068
0.96007 5.76040 7.02047 -0.022246 -0.033474 0.023568
2.94272 5.75180 13.87429 0.008651 -0.006808 0.005399
0.95976 3.89382 11.11537 -0.004787 -0.005683 0.020956
2.88020 3.84027 9.74976 -0.004671 0.008975 -0.045144
0.96007 3.84027 5.64686 0.060060 0.014424 0.057309
3.99072 3.83912 14.65575 -0.019895 -0.011042 -0.004786
0.95950 9.57890 12.60005 0.015468 0.002389 -0.000606
2.88020 9.60067 8.39306 -0.011298 0.013505 0.073826
0.96007 9.60067 7.02047 -0.037567 0.041532 0.080779
2.97625 9.60748 13.86474 -0.002632 0.001169 -0.000123
0.95265 7.66513 11.19327 -0.002366 -0.016006 -0.000483
2.88020 7.68054 9.74976 -0.338642 0.023221 0.056264
0.96007 7.68054 5.64686 -0.015116 0.003342 -0.110428
4.04089 7.66904 14.57918 -0.005035 0.001568 0.006428
0.94080 13.35858 12.48232 0.006817 -0.000668 0.021648
2.88020 13.44094 8.39306 -0.137942 0.015869 0.057753
0.96007 13.44094 7.02047 -0.048543 0.049030 -0.097966
2.87823 13.42223 13.85602 -0.005153 0.000034 -0.005953
0.94832 11.45818 11.13569 0.001485 0.001075 -0.004934
2.88020 11.52081 9.74976 -0.088539 -0.072166 -0.009465
0.96007 11.52081 5.64686 0.041081 0.003046 0.014669
3.99296 11.53478 14.65768 0.003253 -0.003029 0.010487
4.82062 1.82446 12.47773 -0.004418 0.004145 0.000752
6.72047 1.92013 8.39306 0.115780 0.015666 0.005381
4.80034 1.92013 7.02047 0.007696 -0.002259 -0.014651
6.70500 2.01194 13.88541 -0.012304 0.011897 -0.005828
4.79806 -0.00125 11.05030 0.000281 -0.002026 -0.014559
6.72047 0.00000 9.74976 0.359520 -0.027691 -0.008600
4.80034 0.00000 5.64686 0.019829 -0.000439 -0.009458
7.66757 -0.00168 14.60639 0.014000 -0.007904 -0.001605
4.85630 5.73404 12.38537 -0.001404 0.002432 -0.003038
6.72047 5.76040 8.39306 0.037355 -0.005107 0.015065
4.80034 5.76040 7.02047 0.004584 -0.016040 -0.071015
6.62617 5.74124 13.94393 -0.000749 0.005287 -0.009145
4.79942 3.76882 11.11071 0.001803 -0.000864 -0.003618
6.72047 3.84027 9.74976 -0.011637 -0.003453 -0.005224
4.80034 3.84027 5.64686 0.014631 0.012207 0.007297
6.21784 3.83818 15.34256 0.008538 -0.006355 0.002179
4.86061 9.61859 12.36166 -0.000267 0.014826 -0.001104
6.72047 9.60067 8.39306 -0.003907 -0.006677 0.034300
4.80034 9.60067 7.02047 0.000132 0.010958 -0.031823
6.60374 9.61537 13.94669 -0.006030 -0.013913 -0.002464
4.80471 7.67242 11.06718 0.001207 0.001777 0.001258
6.72047 7.68054 9.74976 0.384188 0.036510 0.033253
4.80034 7.68054 5.64686 0.018872 0.000680 0.121069
6.23722 7.67456 15.28633 0.000967 0.007563 -0.002471
4.82328 13.53384 12.47741 -0.002753 -0.016299 0.005551
6.72047 13.44094 8.39306 0.145386 0.005889 0.014012
4.80034 13.44094 7.02047 0.011106 -0.007248 0.005190
6.70945 13.33985 13.88572 -0.024323 -0.002187 0.013267
4.80102 11.59153 11.10860 -0.000918 -0.006792 0.020333
6.72047 11.52081 9.74976 0.118844 -0.064973 0.049137
4.80034 11.52081 5.64686 0.006065 -0.012217 -0.020165
6.22024 11.52283 15.35666 -0.008463 -0.001562 -0.013340
8.64516 2.00761 12.49065 -0.018232 0.008632 -0.003624
10.56074 1.92013 8.39306 -0.155720 -0.011972 -0.043129
8.64061 1.92013 7.02047 -0.024809 -0.004204 -0.110997
10.48822 1.77599 13.94713 -0.004870 -0.001165 0.007638
8.64156 -0.00476 11.18205 -0.004376 -0.000680 0.009003
10.56074 0.00000 9.74976 -0.462128 0.074510 -0.035557
8.64061 0.00000 5.64686 -0.004250 0.004022 0.078260
9.88129 -0.03541 15.34350 -0.017964 0.004053 0.019382
8.60865 5.74894 12.59649 -0.009193 0.003018 -0.005851
10.56074 5.76040 8.39306 0.052146 -0.030266 0.027346
8.64061 5.76040 7.02047 0.028530 -0.013139 0.020918
10.67231 5.69685 13.77883 0.005431 -0.041168 0.000345
8.64338 3.89668 11.11598 0.008109 -0.003333 0.006840
10.56074 3.84027 9.74976 -0.076243 -0.087931 -0.021040
8.64061 3.84027 5.64686 -0.035696 -0.006914 0.047682
11.58349 3.71847 14.62946 -0.010634 0.025261 0.006826
8.60269 9.57223 12.63171 -0.004987 -0.000008 -0.009305
10.56074 9.60067 8.39306 0.201880 -0.019312 0.072452
8.64061 9.60067 7.02047 0.008182 0.032156 0.074098
10.48204 9.54770 14.18365 0.003797 0.010693 0.004833
8.64118 7.66808 11.20241 -0.008175 -0.011267 0.002986
10.56074 7.68054 9.74976 -0.630363 0.091487 0.170780
8.64061 7.68054 5.64686 0.010628 -0.007852 -0.088674
11.29086 7.54818 15.18672 -0.020611 -0.020624 0.014987
8.64513 13.34562 12.49092 0.001448 -0.002217 0.003568
10.56074 13.44094 8.39306 -0.175674 -0.012751 -0.079834
8.64061 13.44094 7.02047 -0.030085 0.082775 -0.105199
10.52754 13.53993 13.91427 0.028556 -0.012419 -0.000590
8.65617 11.44460 11.14390 -0.011496 0.007787 -0.005813
10.56074 11.52081 9.74976 -0.460401 0.059659 -0.177791
8.64061 11.52081 5.64686 -0.009900 0.004404 0.041928
11.23703 11.59474 15.17507 0.004744 -0.016584 -0.000749
12.47652 1.85180 12.60031 0.015630 -0.021675 0.003273
14.40101 1.92013 8.39306 0.145203 0.018564 -0.073582
12.48088 1.92013 7.02047 0.028175 -0.000275 0.046491
14.40629 1.96212 13.97421 0.013734 -0.008271 -0.011894
12.47701 0.17483 11.02367 0.005121 0.014801 0.003485
14.40101 0.00000 9.74976 0.404385 0.105993 0.014451
12.48088 0.00000 5.64686 -0.004889 -0.002939 -0.035633
15.08466 0.02096 15.14051 0.024762 -0.011531 -0.019527
12.50831 5.54410 12.30223 0.011037 0.031481 -0.011371
14.40101 5.76040 8.39306 -0.046561 -0.019684 0.000894
12.48088 5.76040 7.02047 -0.011695 0.015289 -0.021561
14.26897 5.60022 13.86131 0.017384 -0.008383 -0.013567
12.48177 3.63712 11.08540 -0.005611 -0.019756 0.001473
14.40101 3.84027 9.74976 0.068838 -0.126858 -0.029297
12.48088 3.84027 5.64686 -0.024453 0.022355 -0.028641
13.81824 3.80465 15.36666 -0.017203 -0.017704 -0.012509
12.50916 8.22009 13.18336 0.019792 0.010694 0.001255
14.40101 9.60067 8.39306 -0.173114 -0.029882 0.046739
12.48088 9.60067 7.02047 -0.023116 -0.010211 -0.026657
14.49188 9.56996 14.20609 0.008405 0.005285 -0.000567
12.48539 7.44260 11.00665 -0.001235 -0.021731 0.042289
14.40101 7.68054 9.74976 0.593659 0.104043 0.106498
12.48088 7.68054 5.64686 0.064140 -0.001559 0.065344
13.74088 7.54370 15.16252 -0.002914 -0.022399 -0.000421
12.46581 13.85022 12.55396 0.002036 -0.006700 0.000666
14.40101 13.44094 8.39306 0.183440 -0.002651 -0.122289
12.48088 13.44094 7.02047 0.021240 -0.010604 0.081563
14.40577 13.50184 13.89586 -0.011839 -0.015934 0.010387
12.48129 12.17932 10.85589 -0.003179 -0.023052 -0.032373
14.40101 11.52081 9.74976 0.440867 0.076624 -0.182966
12.48088 11.52081 5.64686 0.003577 -0.028693 -0.066776
13.69850 11.59940 15.21146 0.010195 -0.001923 0.016133
12.48881 10.82557 12.91525 -0.010647 -0.037067 0.011681
-----------------------------------------------------------------------------------
total drift: 0.023757 0.003791 0.009957
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7198076983 eV
energy without entropy= -640.7424050309 energy(sigma->0) = -640.72734014
d Force = 0.2661309E-02[ 0.330E-03, 0.499E-02] d Energy = 0.2666194E-02-0.489E-05
d Force = 0.1340845E+02[ 0.134E+02, 0.134E+02] d Ewald = 0.1340843E+02 0.265E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2499: real time 0.2499
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002666 1 .order -0.002661 -0.004992 -0.000330
(g-gl).g = 0.222E-02 g.g = 0.220E-02 gl.gl = 0.268E-02
g(Force) = 0.220E-02 g(Stress)= 0.000E+00 ortho = 0.161E-04
gamma = 0.82909
trial = 2.25738
opt step = 2.41727 (harmonic = 2.41727) maximal distance =0.00987920
next E = -640.719815 (d E = -0.00267)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1950: real time 0.1949
FEWALD: cpu time 0.0142: real time 0.0141
ORTHCH: cpu time 0.4462: real time 0.4520
LOOP+: cpu time 23.9877: real time 24.1458
----------------------------------------- Iteration 54( 1) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3677: real time 2.3817
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1228
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7380: real time 2.7587
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1815701E-04 (-0.6852030E-03)
number of electron 526.0000049 magnetization
augmentation part -22.6597128 magnetization
free energy = -0.640719798873E+03 energy without entropy= -0.640742335901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2178
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6742: real time 2.6880
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1233
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0447: real time 3.0656
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2135259E-04 (-0.2314067E-04)
number of electron 526.0000049 magnetization
augmentation part -22.6597045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8736
0.8736
free energy = -0.640719820225E+03 energy without entropy= -0.640742386249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.8503: real time 1.8640
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 2.0972: real time 2.1108
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2107947E-05 (-0.5596572E-05)
number of electron 526.0000049 magnetization
augmentation part -22.6597045 magnetization
free energy = -0.640719822333E+03 energy without entropy= -0.640742431746E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5579 2 -88.2834 3 -87.9982 4 -88.6675 5 -88.5666
6 -88.2853 7 -88.3687 8 -88.9419 9 -88.7998 10 -88.2957
11 -87.9929 12 -88.7355 13 -88.3557 14 -88.2867 15 -88.3488
16 -89.1182 17 -89.0314 18 -88.2996 19 -88.0173 20 -88.7496
21 -88.6554 22 -88.3535 23 -88.2965 24 -89.1523 25 -88.6169
26 -88.3003 27 -88.0017 28 -88.7009 29 -88.5046 30 -88.3506
31 -88.3382 32 -89.1489 33 -88.4907 34 -88.2635 35 -88.0047
36 -88.5128 37 -88.1929 38 -88.2991 39 -88.3066 40 -88.9339
41 -88.5081 42 -88.2851 43 -88.0259 44 -88.5218 45 -88.3705
46 -88.2760 47 -88.3165 48 -88.2285 49 -88.4951 50 -88.2867
51 -88.0280 52 -88.5435 53 -88.2710 54 -88.3220 55 -88.4229
56 -88.1332 57 -88.5242 58 -88.2762 59 -88.0186 60 -88.5220
61 -88.3944 62 -88.3344 63 -88.3391 64 -88.2425 65 -88.5119
66 -88.2760 67 -87.9767 68 -88.5968 69 -88.5651 70 -88.3218
71 -88.3369 72 -88.2130 73 -88.6565 74 -88.3170 75 -87.9945
76 -88.7156 77 -88.3541 78 -88.3151 79 -88.3319 80 -88.9730
81 -88.8428 82 -88.3694 83 -88.0305 84 -89.4462 85 -88.5773
86 -88.4382 87 -88.3059 88 -89.0588 89 -88.5347 90 -88.3189
91 -87.9924 92 -88.7078 93 -88.4628 94 -88.4513 95 -88.3599
96 -88.9514 97 -88.4662 98 -88.2711 99 -88.0121 100 -88.5399
101 -88.1896 102 -88.3220 103 -88.3266 104 -88.3978 105 -88.2705
106 -88.3303 107 -88.0053 108 -88.6829 109 -88.3001 110 -88.3091
111 -88.3339 112 -88.1232 113 -89.3255 114 -88.3747 115 -88.0119
116 -89.4571 117 -88.4857 118 -88.4410 119 -88.3580 120 -88.9856
121 -88.6097 122 -88.3119 123 -88.0300 124 -88.7563 125 -88.8342
126 -88.4727 127 -88.3175 128 -88.9559 129-106.5371
E-fermi : 0.6420 XC(G=0): -5.7640 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0240 2.00000
2 -20.9995 2.00000
3 -20.9962 2.00000
4 -20.9623 2.00000
5 -20.9559 2.00000
6 -11.7348 2.00000
7 -11.0654 2.00000
8 -10.8699 2.00000
9 -10.7628 2.00000
10 -10.4922 2.00000
11 -10.4865 2.00000
12 -10.4283 2.00000
13 -10.3256 2.00000
14 -10.0435 2.00000
15 -10.0269 2.00000
16 -9.9968 2.00000
17 -9.9412 2.00000
18 -9.8796 2.00000
19 -9.7483 2.00000
20 -9.5817 2.00000
21 -9.5594 2.00000
22 -9.3946 2.00000
23 -9.3720 2.00000
24 -9.3387 2.00000
25 -9.2958 2.00000
26 -9.2131 2.00000
27 -9.1788 2.00000
28 -9.0075 2.00000
29 -9.0048 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1161: real time 0.1237
FORLOC: cpu time 0.2398: real time 0.2398
FORNL : cpu time 0.4191: real time 0.4223
STRESS: cpu time 1.2899: real time 1.2938
FORCOR: cpu time 0.4575: real time 0.4574
FORHAR: cpu time 0.2794: real time 0.2793
MIXING: cpu time 0.0075: real time 0.0075
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37518.11689 38864.79856-48022.36980 -8.19973 -113.20688 73.79375
Hartree 41115.59228 41767.17387-39905.09511 -6.14228 -67.98522 17.13857
E(xc) -1670.39912 -1671.87387 -1670.73107 -0.00980 -0.12192 -0.36172
Local -85183.38119-87275.63361 81375.08734 14.51134 180.60542 -98.87771
n-local 5046.84969 5148.39644 5019.79178 0.03520 -2.25787 13.53630
augment -575.22808 -593.56379 -577.49192 0.00970 0.81803 -1.38313
Kinetic 3598.18830 3682.98647 3650.54163 -0.09371 1.02060 -4.34481
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.6094532 45.9358547 -6.6153853 0.1107196 -1.1278478 -0.4987523
in kB -8.6606155 14.9508060 -2.1531186 0.0360361 -0.3670822 -0.1623296
external PRESSURE = 1.3790240 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
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length of vectors
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-----------------------------------------------------------------------------------------------
0.123E+02 0.241E+01 -.747E+02 0.234E-12 -.107E-12 0.114E-12 -.123E+02 -.239E+01 0.747E+02 -.118E-01 -.137E-02 -.142E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92363 2.01183 12.50881 0.009455 0.015228 0.002430
2.88020 1.92013 8.39306 -0.104423 0.004640 0.033246
0.96007 1.92013 7.02047 -0.019995 -0.007344 -0.118478
2.88265 1.94690 13.85502 0.005183 0.009218 -0.008029
0.95508 0.01145 11.17928 -0.010171 -0.010131 0.014282
2.88020 0.00000 9.74976 -0.433119 0.008681 -0.038275
0.96007 0.00000 5.64686 0.062031 -0.001264 0.114377
1.98246 0.00585 14.76973 0.024391 -0.007537 0.009418
0.92851 5.75094 12.58841 0.003344 -0.003030 -0.002382
2.88020 5.76040 8.39306 -0.047619 -0.024292 0.051034
0.96007 5.76040 7.02047 -0.022288 -0.033763 0.024193
2.94278 5.75162 13.87424 0.008848 -0.007033 0.005466
0.95977 3.89380 11.11522 -0.004726 -0.006419 0.022571
2.88020 3.84027 9.74976 -0.003988 0.009129 -0.045842
0.96007 3.84027 5.64686 0.059924 0.014468 0.056458
3.99075 3.83905 14.65607 -0.022163 -0.012763 -0.006789
0.95948 9.57876 12.60010 0.015541 0.002838 -0.000403
2.88020 9.60067 8.39306 -0.012141 0.013426 0.073763
0.96007 9.60067 7.02047 -0.037531 0.041589 0.081251
2.97634 9.60717 13.86468 -0.003367 0.001935 -0.000421
0.95271 7.66521 11.19317 -0.003147 -0.017763 0.000651
2.88020 7.68054 9.74976 -0.337388 0.023176 0.055793
0.96007 7.68054 5.64686 -0.015160 0.003153 -0.110917
4.04081 7.66880 14.57932 -0.003987 0.001483 0.006495
0.94063 13.35838 12.48252 0.008500 0.000945 0.021089
2.88020 13.44094 8.39306 -0.138832 0.015552 0.057627
0.96007 13.44094 7.02047 -0.048559 0.048725 -0.097084
2.87831 13.42214 13.85614 -0.006682 -0.000212 -0.006488
0.94826 11.45806 11.13569 0.002115 0.001037 -0.004193
2.88020 11.52081 9.74976 -0.088583 -0.072486 -0.009538
0.96007 11.52081 5.64686 0.040785 0.002788 0.014032
3.99285 11.53450 14.65770 0.004291 -0.002396 0.010620
4.82062 1.82445 12.47768 -0.003936 0.004867 0.001382
6.72047 1.92013 8.39306 0.115685 0.015861 0.004952
4.80034 1.92013 7.02047 0.007633 -0.003018 -0.015152
6.70506 2.01188 13.88541 -0.014070 0.012779 -0.005693
4.79806 -0.00127 11.05034 0.000324 -0.001798 -0.015699
6.72047 0.00000 9.74976 0.358632 -0.027777 -0.008603
4.80034 0.00000 5.64686 0.019710 -0.000500 -0.009184
7.66738 -0.00162 14.60662 0.015625 -0.008800 -0.001839
4.85639 5.73396 12.38539 -0.001501 0.002994 -0.002638
6.72047 5.76040 8.39306 0.037224 -0.005130 0.014507
4.80034 5.76040 7.02047 0.004380 -0.015357 -0.071856
6.62618 5.74113 13.94402 -0.000411 0.004878 -0.009518
4.79939 3.76888 11.11066 0.002034 -0.002011 -0.003285
6.72047 3.84027 9.74976 -0.011313 -0.003357 -0.005194
4.80034 3.84027 5.64686 0.014475 0.012434 0.007942
6.21771 3.83804 15.34263 0.010359 -0.005987 0.002248
4.86079 9.61846 12.36166 -0.000950 0.016232 -0.001759
6.72047 9.60067 8.39306 -0.004052 -0.006821 0.033812
4.80034 9.60067 7.02047 -0.000068 0.010012 -0.032702
6.60386 9.61524 13.94671 -0.005937 -0.013969 -0.001786
4.80470 7.67232 11.06721 0.001520 0.001616 0.000807
6.72047 7.68054 9.74976 0.384013 0.036374 0.033231
4.80034 7.68054 5.64686 0.018857 0.000550 0.121754
6.23723 7.67441 15.28637 0.000547 0.008167 -0.002674
4.82325 13.53388 12.47739 -0.001297 -0.017660 0.006442
6.72047 13.44094 8.39306 0.145393 0.005455 0.013548
4.80034 13.44094 7.02047 0.011015 -0.006576 0.004779
6.70955 13.33989 13.88577 -0.026313 -0.002724 0.012975
4.80106 11.59154 11.10844 -0.001433 -0.007749 0.022747
6.72047 11.52081 9.74976 0.120132 -0.065261 0.048881
4.80034 11.52081 5.64686 0.006048 -0.012641 -0.019510
6.22020 11.52278 15.35655 -0.008951 -0.002086 -0.013671
8.64507 2.00753 12.49064 -0.018130 0.009436 -0.004666
10.56074 1.92013 8.39306 -0.154359 -0.011908 -0.042904
8.64061 1.92013 7.02047 -0.024818 -0.004367 -0.111650
10.48829 1.77601 13.94675 -0.004770 -0.000782 0.008738
8.64144 -0.00478 11.18205 -0.002699 -0.002140 0.009766
10.56074 0.00000 9.74976 -0.463381 0.074311 -0.035094
8.64061 0.00000 5.64686 -0.004014 0.003889 0.078812
9.88131 -0.03509 15.34320 -0.018887 0.003248 0.021323
8.60872 5.74880 12.59652 -0.009881 0.004520 -0.005425
10.56074 5.76040 8.39306 0.053414 -0.030129 0.027196
8.64061 5.76040 7.02047 0.028719 -0.013255 0.019876
10.67227 5.69679 13.77922 0.005973 -0.043193 0.000705
8.64340 3.89666 11.11602 0.007999 -0.004214 0.006330
10.56074 3.84027 9.74976 -0.076357 -0.088086 -0.020267
8.64061 3.84027 5.64686 -0.035469 -0.007017 0.048510
11.58355 3.71826 14.62985 -0.011123 0.027376 0.005780
8.60288 9.57210 12.63185 -0.005779 -0.000833 -0.009907
10.56074 9.60067 8.39306 0.203024 -0.019383 0.072395
8.64061 9.60067 7.02047 0.008459 0.032226 0.073169
10.48218 9.54713 14.18374 0.004231 0.012924 0.004963
8.64122 7.66805 11.20237 -0.008454 -0.011957 0.004006
10.56074 7.68054 9.74976 -0.630818 0.091415 0.170518
8.64061 7.68054 5.64686 0.010389 -0.007852 -0.087691
11.29078 7.54788 15.18737 -0.020718 -0.020929 0.015469
8.64522 13.34550 12.49115 0.001580 -0.001944 0.001529
10.56074 13.44094 8.39306 -0.174689 -0.012675 -0.079598
8.64061 13.44094 7.02047 -0.029990 0.082379 -0.105845
10.52751 13.54000 13.91461 0.029253 -0.014426 -0.001920
8.65621 11.44437 11.14399 -0.011757 0.009926 -0.005450
10.56074 11.52081 9.74976 -0.459536 0.060014 -0.176545
8.64061 11.52081 5.64686 -0.009785 0.004297 0.042666
11.23718 11.59434 15.17472 0.004400 -0.015966 -0.001138
12.47652 1.85160 12.60024 0.016812 -0.024309 0.001831
14.40101 1.92013 8.39306 0.145108 0.018425 -0.072977
12.48088 1.92013 7.02047 0.028395 -0.000007 0.047252
14.40631 1.96238 13.97414 0.012573 -0.008527 -0.012861
12.47700 0.17430 11.02378 0.005842 0.017342 0.004149
14.40101 0.00000 9.74976 0.404728 0.105743 0.014619
12.48088 0.00000 5.64686 -0.004777 -0.002931 -0.036456
15.08497 0.02114 15.13970 0.024564 -0.013630 -0.018817
12.50838 5.54349 12.30278 0.010736 0.037815 -0.015144
14.40101 5.76040 8.39306 -0.046541 -0.019536 0.001241
12.48088 5.76040 7.02047 -0.011551 0.015607 -0.021034
14.26914 5.59992 13.86159 0.017638 -0.006684 -0.013717
12.48177 3.63690 11.08561 -0.005620 -0.020276 -0.001281
14.40101 3.84027 9.74976 0.067838 -0.126832 -0.028984
12.48088 3.84027 5.64686 -0.024287 0.022214 -0.029410
13.81841 3.80449 15.36701 -0.017590 -0.017780 -0.011775
12.50915 8.21898 13.18385 0.019385 0.011673 -0.001804
14.40101 9.60067 8.39306 -0.173277 -0.030019 0.047143
12.48088 9.60067 7.02047 -0.023007 -0.010833 -0.026245
14.49181 9.56948 14.20622 0.009997 0.005851 -0.000777
12.48540 7.44238 11.00656 -0.001418 -0.026360 0.047817
14.40101 7.68054 9.74976 0.594196 0.104069 0.106144
12.48088 7.68054 5.64686 0.064359 -0.001667 0.064998
13.74085 7.54343 15.16299 -0.001965 -0.023626 -0.000175
12.46575 13.84985 12.55415 0.002436 -0.006960 0.002959
14.40101 13.44094 8.39306 0.183677 -0.002709 -0.121662
12.48088 13.44094 7.02047 0.021378 -0.010996 0.082152
14.40565 13.50134 13.89626 -0.011681 -0.013771 0.008708
12.48134 12.17893 10.85651 -0.004041 -0.023310 -0.037824
14.40101 11.52081 9.74976 0.439779 0.077000 -0.182676
12.48088 11.52081 5.64686 0.003775 -0.028728 -0.067282
13.69840 11.59895 15.21143 0.010000 -0.002349 0.017089
12.48911 10.82459 12.91503 -0.013400 -0.033382 0.015946
-----------------------------------------------------------------------------------
total drift: 0.019748 0.014928 0.012161
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7198223331 eV
energy without entropy= -640.7424317459 energy(sigma->0) = -640.72735880
d Force = 0.8021801E-05[-0.734E-05, 0.234E-04] d Energy = 0.1463478E-04-0.661E-05
d Force = 0.9503852E+00[ 0.950E+00, 0.950E+00] d Ewald = 0.9503854E+00-0.269E-06
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2504: real time 0.2504
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1949: real time 0.1948
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4535: real time 0.4586
LOOP+: cpu time 11.6464: real time 11.7212
----------------------------------------- Iteration 55( 1) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2178
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3750: real time 2.3886
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1234
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7454: real time 2.7664
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.9649974E-03 (-0.1098303E+00)
number of electron 526.0000046 magnetization
augmentation part -22.6611303 magnetization
free energy = -0.640718855228E+03 energy without entropy= -0.640741260295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6119: real time 2.6254
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1235
MIXING: cpu time 0.0068: real time 0.0068
--------------------------------------------
LOOP: cpu time 2.9814: real time 3.0023
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2755516E-02 (-0.3134726E-02)
number of electron 526.0000046 magnetization
augmentation part -22.6588327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8643
0.8643
free energy = -0.640721610744E+03 energy without entropy= -0.640744625031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7129: real time 2.7268
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1229
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.0830: real time 3.1037
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3026867E-04 (-0.1224881E-03)
number of electron 526.0000046 magnetization
augmentation part -22.6591212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9124
0.9124 0.9124
free energy = -0.640721641012E+03 energy without entropy= -0.640744394796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2180
SETDIJ: cpu time 0.0288: real time 0.0287
EDDAV: cpu time 2.7191: real time 2.7323
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1229
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0905: real time 3.1104
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1468337E-04 (-0.6010331E-04)
number of electron 526.0000046 magnetization
augmentation part -22.6591405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9636
1.2726 1.2726 0.3458
free energy = -0.640721655696E+03 energy without entropy= -0.640744683990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6411: real time 2.6555
DOS: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.1162: real time 0.1230
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.0122: real time 3.0334
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.5578392E-04 (-0.3295363E-04)
number of electron 526.0000046 magnetization
augmentation part -22.6591721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1455
2.3221 1.0678 0.9070 0.2853
free energy = -0.640721599912E+03 energy without entropy= -0.640744326107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2180
SETDIJ: cpu time 0.0285: real time 0.0286
EDDAV: cpu time 2.5708: real time 2.5843
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1249
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 2.9430: real time 2.9650
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.5414156E-05 (-0.1001707E-04)
number of electron 526.0000046 magnetization
augmentation part -22.6591398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0232
2.4266 0.9663 0.9663 0.2823 0.4744
free energy = -0.640721605326E+03 energy without entropy= -0.640744349971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 7) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2178
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7821: real time 1.7969
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.0293: real time 2.0439
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.5322145E-05 (-0.2353076E-05)
number of electron 526.0000046 magnetization
augmentation part -22.6591398 magnetization
free energy = -0.640721600004E+03 energy without entropy= -0.640744387602E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5565 2 -88.2830 3 -87.9974 4 -88.6670 5 -88.5664
6 -88.2837 7 -88.3675 8 -88.9301 9 -88.7993 10 -88.2949
11 -87.9922 12 -88.7344 13 -88.3526 14 -88.2860 15 -88.3480
16 -89.1144 17 -89.0309 18 -88.2991 19 -88.0168 20 -88.7494
21 -88.6540 22 -88.3523 23 -88.2956 24 -89.1522 25 -88.6183
26 -88.2995 27 -88.0006 28 -88.7006 29 -88.5030 30 -88.3510
31 -88.3374 32 -89.1449 33 -88.4903 34 -88.2634 35 -88.0047
36 -88.5111 37 -88.1921 38 -88.2980 39 -88.3068 40 -88.9334
41 -88.5064 42 -88.2848 43 -88.0259 44 -88.5213 45 -88.3693
46 -88.2754 47 -88.3171 48 -88.2263 49 -88.4946 50 -88.2871
51 -88.0280 52 -88.5431 53 -88.2695 54 -88.3216 55 -88.4233
56 -88.1328 57 -88.5241 58 -88.2762 59 -88.0183 60 -88.5234
61 -88.3942 62 -88.3349 63 -88.3393 64 -88.2402 65 -88.5100
66 -88.2759 67 -87.9769 68 -88.5974 69 -88.5655 70 -88.3226
71 -88.3371 72 -88.2150 73 -88.6574 74 -88.3168 75 -87.9947
76 -88.7165 77 -88.3515 78 -88.3146 79 -88.3327 80 -88.9736
81 -88.8433 82 -88.3692 83 -88.0305 84 -89.4462 85 -88.5767
86 -88.4397 87 -88.3064 88 -89.0590 89 -88.5378 90 -88.3182
91 -87.9923 92 -88.7111 93 -88.4637 94 -88.4504 95 -88.3599
96 -88.9544 97 -88.4629 98 -88.2702 99 -88.0111 100 -88.5406
101 -88.1880 102 -88.3203 103 -88.3255 104 -88.4071 105 -88.2731
106 -88.3296 107 -88.0045 108 -88.6846 109 -88.2994 110 -88.3087
111 -88.3331 112 -88.1247 113 -89.3283 114 -88.3744 115 -88.0112
116 -89.4576 117 -88.4884 118 -88.4423 119 -88.3575 120 -88.9830
121 -88.6092 122 -88.3100 123 -88.0287 124 -88.7579 125 -88.8330
126 -88.4706 127 -88.3164 128 -88.9582 129-106.5374
E-fermi : 0.6423 XC(G=0): -5.7643 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0243 2.00000
2 -20.9999 2.00000
3 -20.9963 2.00000
4 -20.9632 2.00000
5 -20.9566 2.00000
6 -11.7369 2.00000
7 -11.0640 2.00000
8 -10.8684 2.00000
9 -10.7612 2.00000
10 -10.4916 2.00000
11 -10.4842 2.00000
12 -10.4270 2.00000
13 -10.3239 2.00000
14 -10.0416 2.00000
15 -10.0264 2.00000
16 -9.9947 2.00000
17 -9.9402 2.00000
18 -9.8788 2.00000
19 -9.7472 2.00000
20 -9.5805 2.00000
21 -9.5579 2.00000
22 -9.3931 2.00000
23 -9.3704 2.00000
24 -9.3379 2.00000
25 -9.2948 2.00000
26 -9.2118 2.00000
27 -9.1791 2.00000
28 -9.0071 2.00000
29 -9.0046 2.00000
30 -8.9928 2.00000
31 -8.9180 2.00000
32 -8.8909 2.00000
33 -8.8564 2.00000
34 -8.8075 2.00000
35 -8.7673 2.00000
36 -8.7089 2.00000
37 -8.6642 2.00000
38 -8.6476 2.00000
39 -8.5851 2.00000
40 -8.5315 2.00000
41 -8.4672 2.00000
42 -8.4386 2.00000
43 -8.4369 2.00000
44 -8.4235 2.00000
45 -8.3558 2.00000
46 -8.3388 2.00000
47 -8.2901 2.00000
48 -8.2226 2.00000
49 -8.2070 2.00000
50 -8.2052 2.00000
51 -8.1588 2.00000
52 -8.1280 2.00000
53 -7.9301 2.00000
54 -7.9004 2.00000
55 -7.8058 2.00000
56 -7.8016 2.00000
57 -7.7400 2.00000
58 -7.6969 2.00000
59 -7.5946 2.00000
60 -7.4920 2.00000
61 -7.3314 2.00000
62 -7.2917 2.00000
63 -7.2453 2.00000
64 -7.2192 2.00000
65 -7.1202 2.00000
66 -7.0693 2.00000
67 -7.0477 2.00000
68 -6.9633 2.00000
69 -6.8394 2.00000
70 -6.7983 2.00000
71 -6.6205 2.00000
72 -6.6016 2.00000
73 -6.5783 2.00000
74 -6.4721 2.00000
75 -6.3978 2.00000
76 -6.2890 2.00000
77 -6.2576 2.00000
78 -6.1974 2.00000
79 -6.1561 2.00000
80 -6.1469 2.00000
81 -6.1299 2.00000
82 -6.0319 2.00000
83 -5.9282 2.00000
84 -5.9208 2.00000
85 -5.8818 2.00000
86 -5.7881 2.00000
87 -5.7478 2.00000
88 -5.7281 2.00000
89 -5.7124 2.00000
90 -5.7041 2.00000
91 -5.6853 2.00000
92 -5.6399 2.00000
93 -5.6062 2.00000
94 -5.5617 2.00000
95 -5.5460 2.00000
96 -5.5219 2.00000
97 -5.5098 2.00000
98 -5.4444 2.00000
99 -5.3787 2.00000
100 -5.2980 2.00000
101 -5.2591 2.00000
102 -5.2499 2.00000
103 -5.2278 2.00000
104 -5.0907 2.00000
105 -4.9899 2.00000
106 -4.9166 2.00000
107 -4.7809 2.00000
108 -4.6262 2.00000
109 -4.5143 2.00000
110 -4.5055 2.00000
111 -4.4760 2.00000
112 -4.3927 2.00000
113 -4.3787 2.00000
114 -4.3415 2.00000
115 -4.3176 2.00000
116 -4.2531 2.00000
117 -4.2112 2.00000
118 -4.1944 2.00000
119 -4.0225 2.00000
120 -4.0052 2.00000
121 -3.9204 2.00000
122 -3.8449 2.00000
123 -3.8111 2.00000
124 -3.6922 2.00000
125 -3.5401 2.00000
126 -3.5002 2.00000
127 -3.4385 2.00000
128 -3.3624 2.00000
129 -3.2659 2.00000
130 -3.2584 2.00000
131 -3.2327 2.00000
132 -3.2118 2.00000
133 -3.1695 2.00000
134 -3.1491 2.00000
135 -3.1327 2.00000
136 -3.0842 2.00000
137 -3.0619 2.00000
138 -3.0342 2.00000
139 -3.0075 2.00000
140 -2.9938 2.00000
141 -2.9855 2.00000
142 -2.9521 2.00000
143 -2.9363 2.00000
144 -2.9285 2.00000
145 -2.8815 2.00000
146 -2.8516 2.00000
147 -2.8079 2.00000
148 -2.7516 2.00000
149 -2.7397 2.00000
150 -2.6842 2.00000
151 -2.6608 2.00000
152 -2.6448 2.00000
153 -2.6243 2.00000
154 -2.6152 2.00000
155 -2.5967 2.00000
156 -2.5857 2.00000
157 -2.5554 2.00000
158 -2.5439 2.00000
159 -2.4368 2.00000
160 -2.4301 2.00000
161 -2.4142 2.00000
162 -2.3908 2.00000
163 -2.3694 2.00000
164 -2.3516 2.00000
165 -2.3369 2.00000
166 -2.2823 2.00000
167 -2.2640 2.00000
168 -2.2293 2.00000
169 -2.2063 2.00000
170 -2.1855 2.00000
171 -2.1508 2.00000
172 -2.1356 2.00000
173 -2.0932 2.00000
174 -2.0890 2.00000
175 -2.0604 2.00000
176 -2.0481 2.00000
177 -2.0244 2.00000
178 -1.9802 2.00000
179 -1.9623 2.00000
180 -1.9277 2.00000
181 -1.8828 2.00000
182 -1.8509 2.00000
183 -1.8346 2.00000
184 -1.7877 2.00000
185 -1.7005 2.00000
186 -1.6673 2.00000
187 -1.6498 2.00000
188 -1.6434 2.00000
189 -1.6155 2.00000
190 -1.5703 2.00000
191 -1.5465 2.00000
192 -1.5406 2.00000
193 -1.5124 2.00000
194 -1.5100 2.00000
195 -1.4856 2.00000
196 -1.4170 2.00000
197 -1.4011 2.00000
198 -1.3929 2.00000
199 -1.3593 2.00000
200 -1.3414 2.00000
201 -1.3211 2.00000
202 -1.2975 2.00000
203 -1.2720 2.00000
204 -1.2546 2.00000
205 -1.2455 2.00000
206 -1.2040 2.00000
207 -1.1268 2.00000
208 -1.1173 2.00000
209 -1.0719 2.00000
210 -1.0483 2.00000
211 -1.0241 2.00000
212 -0.9703 2.00000
213 -0.9436 2.00000
214 -0.9372 2.00000
215 -0.8919 2.00000
216 -0.8421 2.00000
217 -0.8282 2.00000
218 -0.8102 2.00000
219 -0.7558 2.00000
220 -0.7517 2.00000
221 -0.7197 2.00000
222 -0.6694 2.00000
223 -0.5915 2.00000
224 -0.5511 2.00000
225 -0.5464 2.00000
226 -0.5236 2.00000
227 -0.4453 2.00000
228 -0.4276 2.00000
229 -0.4076 2.00000
230 -0.3138 2.00000
231 -0.2747 2.00000
232 -0.2277 2.00000
233 -0.1946 2.00000
234 -0.1423 2.00000
235 -0.1358 2.00000
236 -0.0765 2.00000
237 -0.0374 2.00002
238 -0.0113 2.00004
239 0.0239 2.00011
240 0.0542 2.00026
241 0.0618 2.00032
242 0.0734 2.00043
243 0.0991 2.00084
244 0.1200 2.00139
245 0.1387 2.00214
246 0.1728 2.00446
247 0.2104 2.00925
248 0.2403 2.01548
249 0.3698 2.06612
250 0.3743 2.06744
251 0.3849 2.06982
252 0.4050 2.07044
253 0.4144 2.06839
254 0.4420 2.05055
255 0.4960 1.94053
256 0.4966 1.93868
257 0.5067 1.90390
258 0.5109 1.88775
259 0.5226 1.83848
260 0.5343 1.78214
261 0.5445 1.72774
262 0.5637 1.61138
263 0.5762 1.52687
264 0.5975 1.36864
265 0.7804 0.08687
266 0.7895 0.05630
267 0.8590 -0.06355
268 1.0034 -0.02845
269 1.1306 -0.00299
270 1.1564 -0.00168
271 1.2907 -0.00005
272 1.2946 -0.00004
273 1.3502 -0.00001
274 1.3874 -0.00000
275 1.3922 -0.00000
276 1.4267 -0.00000
277 1.4673 -0.00000
278 1.4916 -0.00000
279 1.5072 -0.00000
280 1.5313 -0.00000
281 1.5480 -0.00000
282 1.6145 -0.00000
283 1.6755 -0.00000
284 1.9155 -0.00000
285 1.9450 -0.00000
286 2.0515 -0.00000
287 2.0752 -0.00000
288 2.0928 -0.00000
289 2.1006 -0.00000
290 2.1540 -0.00000
291 2.2403 -0.00000
292 2.2463 -0.00000
293 2.2920 -0.00000
294 2.3186 -0.00000
295 2.3434 -0.00000
296 2.3822 -0.00000
297 2.4101 -0.00000
298 2.4785 -0.00000
299 2.5121 -0.00000
300 2.5825 -0.00000
301 2.6111 -0.00000
302 2.6389 -0.00000
303 2.6651 -0.00000
304 2.7080 -0.00000
305 2.7339 -0.00000
306 2.7435 -0.00000
307 2.8104 -0.00000
308 2.8369 -0.00000
309 2.8745 -0.00000
310 2.8832 -0.00000
311 2.8928 -0.00000
312 2.9182 -0.00000
313 2.9434 -0.00000
314 2.9560 -0.00000
315 3.0207 -0.00000
316 3.0395 -0.00000
317 3.0667 -0.00000
318 3.0818 -0.00000
319 3.0988 -0.00000
320 3.1129 -0.00000
321 3.1310 -0.00000
322 3.1521 -0.00000
323 3.1745 -0.00000
324 3.1855 -0.00000
325 3.2207 -0.00000
326 3.2369 -0.00000
327 3.2626 -0.00000
328 3.3000 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.560 -0.002 0.001 0.001 -0.004 0.001 0.002
26.560 37.066 -0.003 0.001 0.001 -0.005 0.001 0.003
-0.002 -0.003 4.269 -0.000 -0.000 7.960 -0.001 -0.000
0.001 0.001 -0.000 4.270 0.000 -0.001 7.961 0.001
0.001 0.001 -0.000 0.000 4.270 -0.000 0.001 7.961
-0.004 -0.005 7.960 -0.001 -0.000 14.852 -0.001 -0.001
0.001 0.001 -0.001 7.961 0.001 -0.001 14.854 0.001
0.002 0.003 -0.000 0.001 7.961 -0.001 0.001 14.854
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1163: real time 0.1241
FORLOC: cpu time 0.2395: real time 0.2395
FORNL : cpu time 0.4148: real time 0.4177
STRESS: cpu time 1.2834: real time 1.2867
FORCOR: cpu time 0.4569: real time 0.4568
FORHAR: cpu time 0.2788: real time 0.2787
MIXING: cpu time 0.0090: real time 0.0090
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37506.49751 38853.77283-48011.32286 -8.20075 -114.04768 73.78740
Hartree 41104.58544 41756.50828-39894.76022 -6.13958 -68.00750 16.95704
E(xc) -1670.38083 -1671.85802 -1670.71362 -0.00967 -0.11333 -0.36677
Local -85160.75876-87253.89653 81353.71498 14.51287 181.52203 -98.72584
n-local 5046.78039 5148.36653 5019.67582 0.01378 -2.53658 13.64060
augment -575.22414 -593.56407 -577.44380 0.01428 0.84145 -1.39315
Kinetic 3598.19942 3682.98112 3650.36620 -0.10604 1.20973 -4.33413
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.6492058 45.9619120 -6.8317281 0.0848921 -1.1318830 -0.4348499
in kB -8.6735538 14.9592869 -2.2235320 0.0276300 -0.3683955 -0.1415312
external PRESSURE = 1.3540671 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.573E+01 -.883E+01 -.330E+03 -.546E+01 0.928E+01 0.328E+03 -.253E+00 -.473E+00 0.146E+01 0.507E-03 -.500E-04 -.112E-02
-.220E+01 0.196E+02 -.106E+03 0.250E+01 -.205E+02 0.105E+03 -.296E+00 0.855E+00 0.112E+01 0.775E-03 0.142E-02 0.264E-02
-.531E+01 0.279E+01 0.154E+03 0.541E+01 -.304E+01 -.154E+03 -.148E+00 0.221E+00 -.867E-01 0.167E-02 0.464E-03 0.464E-03
-.183E+00 0.190E+01 0.241E+03 0.148E+00 -.197E+01 -.242E+03 0.224E-01 0.851E-01 0.669E+00 0.132E-02 0.132E-02 0.806E-03
-.486E+02 0.142E+02 -.238E+03 0.471E+02 -.156E+02 0.237E+03 0.153E+01 0.137E+01 0.586E+00 0.659E-04 -.703E-03 0.681E-03
-.515E+00 0.110E+02 -.255E+02 0.497E+00 -.933E+01 0.264E+02 0.221E-01 -.168E+01 -.901E+00 0.387E-03 -.231E-02 0.186E-02
-.805E+01 0.266E-01 0.589E+02 0.801E+01 -.282E+00 -.593E+02 0.975E-01 0.127E+00 0.389E+00 0.216E-02 -.116E-02 0.488E-03
-.135E+00 0.913E-02 0.316E+03 0.152E+00 -.514E-01 -.319E+03 -.423E-01 0.655E-01 0.207E+01 0.109E-02 -.125E-02 0.242E-03
-.306E+02 0.506E+01 -.335E+03 0.314E+02 -.493E+01 0.336E+03 -.826E+00 -.130E+00 -.167E+01 -.675E-04 -.754E-03 0.902E-03
-.227E+01 0.672E+02 -.163E+03 0.245E+01 -.676E+02 0.161E+03 -.177E+00 0.456E+00 0.183E+01 0.868E-03 -.311E-03 -.289E-03
-.683E+01 0.478E+01 0.159E+03 0.694E+01 -.492E+01 -.159E+03 -.284E+00 0.106E+00 0.951E-01 0.107E-02 0.204E-02 -.157E-03
-.206E+00 0.298E+01 0.244E+03 0.154E+00 -.287E+01 -.245E+03 0.274E-01 -.116E+00 0.758E+00 0.169E-02 0.163E-02 0.314E-03
-.106E+03 0.309E+02 -.290E+03 0.106E+03 -.308E+02 0.291E+03 -.294E+00 -.133E+00 -.285E+00 -.267E-03 0.157E-02 0.136E-02
0.446E+00 0.824E+01 0.250E+01 -.256E+00 -.106E+02 -.250E+01 -.194E+00 0.238E+01 -.188E-01 0.869E-03 -.211E-03 0.334E-02
-.150E+02 0.382E+01 0.655E+02 0.146E+02 -.409E+01 -.664E+02 0.942E+00 0.361E+00 0.982E+00 0.213E-02 0.635E-03 -.571E-04
0.264E-01 0.158E+01 0.318E+03 0.157E+00 -.162E+01 -.320E+03 -.121E+00 0.296E-01 0.171E+01 0.176E-02 0.164E-02 0.330E-03
-.533E+02 0.288E+02 -.347E+03 0.544E+02 -.293E+02 0.347E+03 -.113E+01 0.447E+00 -.171E-01 -.177E-03 -.607E-03 0.156E-02
-.732E+00 -.634E+02 -.143E+03 0.647E+00 0.652E+02 0.142E+03 0.102E+00 -.179E+01 0.130E+01 -.579E-04 -.189E-03 0.213E-02
-.999E+01 -.594E+01 0.162E+03 0.102E+02 0.583E+01 -.162E+03 -.584E-01 0.100E+00 -.305E+00 0.164E-02 -.388E-03 -.119E-02
-.172E+00 -.299E+01 0.247E+03 0.190E+00 0.300E+01 -.248E+03 0.271E-02 -.227E-01 0.881E+00 0.991E-03 0.155E-03 -.403E-04
-.332E+02 -.301E+02 -.252E+03 0.338E+02 0.312E+02 0.251E+03 -.583E+00 -.117E+01 0.908E+00 0.851E-03 -.866E-03 0.245E-02
-.369E+00 -.428E+02 0.598E+02 0.313E+00 0.426E+02 -.600E+02 0.483E-01 0.243E+00 0.154E+00 0.494E-03 -.226E-02 -.678E-03
-.226E+02 0.650E+01 0.803E+02 0.230E+02 -.596E+01 -.814E+02 -.394E-02 -.464E+00 0.887E+00 0.371E-03 0.764E-04 -.692E-03
-.158E+00 0.280E+00 0.320E+03 0.170E+00 -.265E+00 -.322E+03 -.911E-02 -.439E-01 0.224E+01 0.148E-02 0.129E-02 0.365E-03
-.651E+02 -.307E+02 -.386E+03 0.661E+02 0.309E+02 0.387E+03 -.955E+00 -.204E+00 -.738E+00 -.816E-04 0.479E-03 0.744E-03
-.559E+01 0.939E+01 -.474E+03 0.554E+01 -.669E+01 0.466E+03 0.444E-01 -.269E+01 0.746E+01 -.110E-02 0.250E-02 -.287E-03
-----------------------------------------------------------------------------------------------
0.124E+02 0.254E+01 -.752E+02 0.213E-13 0.355E-14 0.171E-12 -.124E+02 -.252E+01 0.752E+02 -.154E-02 -.860E-02 0.404E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92567 2.01309 12.50901 0.004863 -0.012212 -0.004813
2.88020 1.92013 8.39306 -0.104246 0.004076 0.033128
0.96007 1.92013 7.02047 -0.019919 -0.007436 -0.119258
2.88321 1.94694 13.85431 -0.006717 -0.012485 0.002324
0.95496 0.01001 11.18015 -0.009180 -0.008197 0.023800
2.88020 0.00000 9.74976 -0.442302 0.005357 -0.037844
0.96007 0.00000 5.64686 0.062390 -0.001781 0.114413
1.98915 0.00454 14.77531 0.026846 0.002118 0.006239
0.92960 5.74973 12.58730 0.012310 0.003265 0.008838
2.88020 5.76040 8.39306 -0.046985 -0.024588 0.051106
0.96007 5.76040 7.02047 -0.022065 -0.032705 0.023119
2.94429 5.74903 13.87431 -0.008375 0.001554 -0.002701
0.95929 3.89290 11.11617 0.003422 0.001886 -0.002108
2.88020 3.84027 9.74976 -0.013304 0.009678 -0.044548
0.96007 3.84027 5.64686 0.059233 0.014233 0.057674
3.98863 3.83699 14.65858 0.005828 -0.009618 0.000085
0.96102 9.57766 12.60051 -0.001310 -0.004889 -0.009704
2.88020 9.60067 8.39306 -0.011197 0.013256 0.074398
0.96007 9.60067 7.02047 -0.037392 0.040560 0.081032
2.97681 9.60427 13.86406 0.006458 0.008280 0.001838
0.95296 7.66402 11.19224 -0.003788 -0.009780 0.009649
2.88020 7.68054 9.74976 -0.332240 0.021354 0.055144
0.96007 7.68054 5.64686 -0.013922 0.002533 -0.111148
4.03950 7.66660 14.58147 0.007893 0.001141 0.005211
0.93985 13.35653 12.48679 -0.000726 0.002574 -0.002089
2.88020 13.44094 8.39306 -0.137302 0.015916 0.057336
0.96007 13.44094 7.02047 -0.048877 0.049527 -0.096816
2.87844 13.42121 13.85662 0.002927 -0.015166 0.003965
0.94788 11.45698 11.13522 0.007342 0.011359 0.014677
2.88020 11.52081 9.74976 -0.086135 -0.073438 -0.005458
0.96007 11.52081 5.64686 0.039867 0.002079 0.014546
3.99220 11.53149 14.65904 -0.008207 0.008777 0.003006
4.82018 1.82490 12.47730 -0.000300 -0.001467 -0.011348
6.72047 1.92013 8.39306 0.116083 0.016006 0.005141
4.80034 1.92013 7.02047 0.008154 -0.001305 -0.014224
6.70407 2.01272 13.88473 -0.008161 -0.007765 0.002543
4.79808 -0.00157 11.04905 -0.001444 -0.008097 0.008882
6.72047 0.00000 9.74976 0.359655 -0.028925 -0.012326
4.80034 0.00000 5.64686 0.019628 -0.001264 -0.009515
7.66718 -0.00201 14.60872 -0.008264 0.000824 -0.018355
4.85714 5.73347 12.38529 -0.002704 0.003287 -0.000901
6.72047 5.76040 8.39306 0.037609 -0.005788 0.014319
4.80034 5.76040 7.02047 0.004054 -0.015770 -0.071541
6.62630 5.74064 13.94392 -0.003759 -0.005491 0.002254
4.79933 3.76930 11.10977 0.002075 -0.006124 0.001208
6.72047 3.84027 9.74976 -0.000145 -0.002294 -0.002016
4.80034 3.84027 5.64686 0.014711 0.012290 0.007033
6.21755 3.83595 15.34362 0.002548 0.014528 -0.001896
4.86249 9.61895 12.36141 -0.012462 -0.005305 0.002257
6.72047 9.60067 8.39306 -0.003467 -0.007181 0.034439
4.80034 9.60067 7.02047 0.000058 0.010835 -0.032059
6.60447 9.61237 13.94666 0.000603 0.003519 -0.000692
4.80479 7.67148 11.06756 0.001173 0.012768 -0.002494
6.72047 7.68054 9.74976 0.379411 0.033428 0.033930
4.80034 7.68054 5.64686 0.019337 0.000396 0.122062
6.23739 7.67384 15.28653 -0.004164 -0.002208 0.001285
4.82278 13.53234 12.47791 -0.002099 0.005535 -0.004919
6.72047 13.44094 8.39306 0.145410 0.005133 0.013565
4.80034 13.44094 7.02047 0.011291 -0.007354 0.005873
6.70772 13.33992 13.88775 -0.006834 0.003552 0.001392
4.80133 11.59075 11.10938 -0.004040 0.000142 0.008487
6.72047 11.52081 9.74976 0.114922 -0.065379 0.049395
4.80034 11.52081 5.64686 0.006537 -0.013135 -0.020981
6.21881 11.52211 15.35398 -0.001369 -0.018508 -0.002462
8.64219 2.00776 12.49000 0.002187 0.002610 0.003253
10.56074 1.92013 8.39306 -0.154845 -0.011699 -0.041411
8.64061 1.92013 7.02047 -0.025326 -0.004449 -0.111132
10.48847 1.77612 13.94392 0.001599 0.014564 0.010882
8.63999 -0.00522 11.18313 0.010951 -0.011246 0.007313
10.56074 0.00000 9.74976 -0.465184 0.073264 -0.022111
8.64061 0.00000 5.64686 -0.003545 0.003328 0.078344
9.87936 -0.03151 15.34259 0.003032 -0.021943 0.020271
8.60830 5.74789 12.59628 0.007339 0.000545 0.010856
10.56074 5.76040 8.39306 0.054375 -0.029923 0.028705
8.64061 5.76040 7.02047 0.028315 -0.012757 0.020664
10.67243 5.69143 13.78323 -0.016470 0.010007 -0.017414
8.64442 3.89605 11.11705 -0.007984 0.000962 -0.014714
10.56074 3.84027 9.74976 -0.068296 -0.090767 -0.013802
8.64061 3.84027 5.64686 -0.034214 -0.007262 0.047890
11.58294 3.71914 14.63448 -0.007505 -0.022111 0.000515
8.60415 9.57069 12.63216 -0.006117 -0.005100 -0.006735
10.56074 9.60067 8.39306 0.203024 -0.017778 0.074159
8.64061 9.60067 7.02047 0.008402 0.031012 0.074001
10.48404 9.54284 14.18517 -0.017019 -0.010808 0.002585
8.64077 7.66639 11.20236 -0.000419 -0.001018 0.001963
10.56074 7.68054 9.74976 -0.614837 0.084900 0.188465
8.64061 7.68054 5.64686 0.009791 -0.007851 -0.088450
11.28773 7.54260 15.19561 -0.005814 -0.011383 -0.003596
8.64621 13.34404 12.49363 -0.001704 0.006098 0.005970
10.56074 13.44094 8.39306 -0.174837 -0.010963 -0.077215
8.64061 13.44094 7.02047 -0.030115 0.082230 -0.104485
10.53041 13.53911 13.91783 -0.007798 -0.014835 0.003638
8.65523 11.44317 11.14432 0.001146 0.017295 -0.000910
10.56074 11.52081 9.74976 -0.468034 0.056091 -0.175287
8.64061 11.52081 5.64686 -0.009334 0.004037 0.041237
11.23914 11.58857 15.17107 0.006303 0.007527 0.008549
12.47833 1.84699 12.59982 0.004029 -0.015757 0.008602
14.40101 1.92013 8.39306 0.144548 0.018833 -0.071774
12.48088 1.92013 7.02047 0.029044 0.000175 0.045280
14.40788 1.96406 13.97201 0.002954 -0.014663 -0.002904
12.47753 0.17091 11.02541 0.003833 -0.004254 -0.005615
14.40101 0.00000 9.74976 0.406857 0.101604 0.018997
12.48088 0.00000 5.64686 -0.005477 -0.003001 -0.034930
15.09079 0.02143 15.12957 0.023670 -0.023997 -0.020039
12.51024 5.54158 12.30661 0.004605 -0.032055 -0.022656
14.40101 5.76040 8.39306 -0.048045 -0.020801 0.002815
12.48088 5.76040 7.02047 -0.011776 0.015038 -0.021938
14.27279 5.59615 13.86288 0.000023 -0.000502 0.001262
12.48112 3.63247 11.08751 0.003580 0.019296 -0.006203
14.40101 3.84027 9.74976 0.054711 -0.130109 -0.018562
12.48088 3.84027 5.64686 -0.024673 0.021875 -0.028550
13.81820 3.80100 15.36920 -0.007885 -0.003527 -0.011592
12.51127 8.20917 13.18856 0.002419 0.000209 0.020060
14.40101 9.60067 8.39306 -0.174989 -0.028759 0.047992
12.48088 9.60067 7.02047 -0.023337 -0.010170 -0.027225
14.49217 9.56535 14.20745 0.026066 -0.011465 0.011797
12.48540 7.43721 11.01090 -0.003285 0.002885 -0.011904
14.40101 7.68054 9.74976 0.574540 0.097928 0.121941
12.48088 7.68054 5.64686 0.064697 -0.001642 0.066219
13.74042 7.53807 15.16772 0.010080 -0.012340 -0.000418
12.46538 13.84543 12.55638 0.017255 -0.015216 -0.019293
14.40101 13.44094 8.39306 0.183752 -0.002364 -0.120650
12.48088 13.44094 7.02047 0.021820 -0.010808 0.080029
14.40318 13.49481 13.90121 0.006394 0.006722 -0.015278
12.48146 12.17250 10.85851 -0.007294 -0.015382 -0.002934
14.40101 11.52081 9.74976 0.441479 0.074617 -0.189343
12.48088 11.52081 5.64686 0.003450 -0.028445 -0.066300
13.69855 11.59417 15.21296 -0.000875 -0.018230 0.022853
12.49063 10.81110 12.91464 -0.008471 0.015619 -0.015108
-----------------------------------------------------------------------------------
total drift: 0.024132 0.008072 0.021590
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7216000039 eV
energy without entropy= -640.7443876023 energy(sigma->0) = -640.72919587
d Force = 0.1722832E-02[ 0.702E-04, 0.338E-02] d Energy = 0.1777671E-02-0.548E-04
d Force = 0.1159819E+02[ 0.116E+02, 0.116E+02] d Ewald = 0.1159818E+02 0.516E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2505: real time 0.2504
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001778 1 .order -0.001723 -0.003375 -0.000070
(g-gl).g = 0.153E-02 g.g = 0.151E-02 gl.gl = 0.220E-02
g(Force) = 0.151E-02 g(Stress)= 0.000E+00 ortho =-0.459E-04
gamma = 0.69742
trial = 2.28936
opt step = 2.33352 (harmonic = 2.33800) maximal distance =0.00839273
next E = -640.721601 (d E = -0.00178)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1953: real time 0.1952
FEWALD: cpu time 0.0144: real time 0.0144
ORTHCH: cpu time 0.4423: real time 0.4476
LOOP+: cpu time 23.6302: real time 23.7897
----------------------------------------- Iteration 56( 1) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2181
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.4030: real time 2.4175
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1230
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7737: real time 2.7951
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5782924E-05 (-0.4199856E-04)
number of electron 526.0000046 magnetization
augmentation part -22.6591192 magnetization
free energy = -0.640721599543E+03 energy without entropy= -0.640744380412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7058: real time 1.7195
DOS: cpu time 0.0006: real time 0.0005
--------------------------------------------
LOOP: cpu time 1.9525: real time 1.9662
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1903558E-05 (-0.2013692E-05)
number of electron 526.0000046 magnetization
augmentation part -22.6591192 magnetization
free energy = -0.640721601447E+03 energy without entropy= -0.640744386805E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5565 2 -88.2829 3 -87.9973 4 -88.6669 5 -88.5659
6 -88.2835 7 -88.3672 8 -88.9295 9 -88.7992 10 -88.2948
11 -87.9920 12 -88.7343 13 -88.3526 14 -88.2859 15 -88.3479
16 -89.1143 17 -89.0306 18 -88.2991 19 -88.0166 20 -88.7493
21 -88.6538 22 -88.3522 23 -88.2953 24 -89.1523 25 -88.6178
26 -88.2995 27 -88.0005 28 -88.7003 29 -88.5027 30 -88.3509
31 -88.3371 32 -89.1446 33 -88.4902 34 -88.2634 35 -88.0048
36 -88.5110 37 -88.1919 38 -88.2981 39 -88.3069 40 -88.9335
41 -88.5064 42 -88.2849 43 -88.0260 44 -88.5211 45 -88.3693
46 -88.2753 47 -88.3173 48 -88.2261 49 -88.4947 50 -88.2871
51 -88.0281 52 -88.5432 53 -88.2693 54 -88.3216 55 -88.4236
56 -88.1327 57 -88.5239 58 -88.2763 59 -88.0183 60 -88.5236
61 -88.3943 62 -88.3350 63 -88.3394 64 -88.2401 65 -88.5101
66 -88.2759 67 -87.9770 68 -88.5973 69 -88.5653 70 -88.3223
71 -88.3372 72 -88.2152 73 -88.6574 74 -88.3169 75 -87.9949
76 -88.7166 77 -88.3515 78 -88.3146 79 -88.3330 80 -88.9741
81 -88.8431 82 -88.3692 83 -88.0307 84 -89.4463 85 -88.5767
86 -88.4395 87 -88.3066 88 -89.0592 89 -88.5375 90 -88.3183
91 -87.9924 92 -88.7111 93 -88.4636 94 -88.4505 95 -88.3601
96 -88.9548 97 -88.4632 98 -88.2700 99 -88.0111 100 -88.5413
101 -88.1877 102 -88.3200 103 -88.3254 104 -88.4073 105 -88.2731
106 -88.3296 107 -88.0045 108 -88.6844 109 -88.2990 110 -88.3084
111 -88.3329 112 -88.1249 113 -89.3285 114 -88.3743 115 -88.0111
116 -89.4574 117 -88.4881 118 -88.4421 119 -88.3573 120 -88.9829
121 -88.6089 122 -88.3100 123 -88.0287 124 -88.7585 125 -88.8328
126 -88.4707 127 -88.3161 128 -88.9588 129-106.5378
E-fermi : 0.6423 XC(G=0): -5.7641 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0247 2.00000
2 -21.0003 2.00000
3 -20.9967 2.00000
4 -20.9636 2.00000
5 -20.9570 2.00000
6 -11.7368 2.00000
7 -11.0640 2.00000
8 -10.8683 2.00000
9 -10.7611 2.00000
10 -10.4916 2.00000
11 -10.4841 2.00000
12 -10.4269 2.00000
13 -10.3238 2.00000
14 -10.0416 2.00000
15 -10.0264 2.00000
16 -9.9946 2.00000
17 -9.9402 2.00000
18 -9.8787 2.00000
19 -9.7472 2.00000
20 -9.5804 2.00000
21 -9.5578 2.00000
22 -9.3930 2.00000
23 -9.3703 2.00000
24 -9.3379 2.00000
25 -9.2948 2.00000
26 -9.2117 2.00000
27 -9.1791 2.00000
28 -9.0071 2.00000
29 -9.0046 2.00000
30 -8.9928 2.00000
31 -8.9180 2.00000
32 -8.8908 2.00000
33 -8.8564 2.00000
34 -8.8075 2.00000
35 -8.7673 2.00000
36 -8.7088 2.00000
37 -8.6641 2.00000
38 -8.6476 2.00000
39 -8.5851 2.00000
40 -8.5315 2.00000
41 -8.4671 2.00000
42 -8.4385 2.00000
43 -8.4368 2.00000
44 -8.4235 2.00000
45 -8.3558 2.00000
46 -8.3387 2.00000
47 -8.2900 2.00000
48 -8.2226 2.00000
49 -8.2070 2.00000
50 -8.2052 2.00000
51 -8.1587 2.00000
52 -8.1280 2.00000
53 -7.9301 2.00000
54 -7.9004 2.00000
55 -7.8058 2.00000
56 -7.8016 2.00000
57 -7.7400 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1163: real time 0.1238
FORLOC: cpu time 0.2394: real time 0.2393
FORNL : cpu time 0.4168: real time 0.4201
STRESS: cpu time 1.2843: real time 1.2880
FORCOR: cpu time 0.4575: real time 0.4574
FORHAR: cpu time 0.2785: real time 0.2785
MIXING: cpu time 0.0069: real time 0.0069
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37506.27326 38853.55989-48011.10936 -8.20082 -114.06391 73.78726
Hartree 41104.32246 41756.22961-39894.50379 -6.13777 -68.00563 16.96672
E(xc) -1670.38027 -1671.85749 -1670.71307 -0.00966 -0.11319 -0.36682
Local -85160.26933-87253.40181 81353.24357 14.51100 181.53591 -98.73539
n-local 5046.78361 5148.36977 5019.67763 0.01373 -2.54161 13.64151
augment -575.22253 -593.56223 -577.44194 0.01445 0.84206 -1.39310
Kinetic 3598.19935 3682.97959 3650.36133 -0.10659 1.21312 -4.33403
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.6416719 45.9690983 -6.8338513 0.0843376 -1.1332602 -0.4338403
in kB -8.6711017 14.9616259 -2.2242230 0.0274495 -0.3688438 -0.1412026
external PRESSURE = 1.3554337 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
0.124E+02 0.253E+01 -.752E+02 -.377E-12 0.497E-13 0.125E-11 -.124E+02 -.251E+01 0.752E+02 0.453E-02 -.769E-03 0.235E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92571 2.01311 12.50901 0.004695 -0.012819 -0.004948
2.88020 1.92013 8.39306 -0.103893 0.003998 0.033162
0.96007 1.92013 7.02047 -0.019758 -0.007324 -0.119341
2.88322 1.94694 13.85429 -0.007092 -0.012945 0.002619
0.95496 0.00998 11.18017 -0.009079 -0.008112 0.023999
2.88020 0.00000 9.74976 -0.442590 0.005301 -0.037789
0.96007 0.00000 5.64686 0.062558 -0.001853 0.114509
1.98928 0.00451 14.77542 0.026827 0.002326 0.006126
0.92962 5.74971 12.58728 0.012502 0.003399 0.009051
2.88020 5.76040 8.39306 -0.046593 -0.024600 0.051135
0.96007 5.76040 7.02047 -0.022023 -0.032845 0.022873
2.94432 5.74898 13.87431 -0.008833 0.001739 -0.002845
0.95928 3.89289 11.11619 0.003621 0.002107 -0.002591
2.88020 3.84027 9.74976 -0.013574 0.009632 -0.044447
0.96007 3.84027 5.64686 0.059343 0.014284 0.057963
3.98859 3.83695 14.65862 0.006425 -0.009605 0.000196
0.96105 9.57764 12.60052 -0.001733 -0.005031 -0.009953
2.88020 9.60067 8.39306 -0.010807 0.013089 0.074436
0.96007 9.60067 7.02047 -0.037393 0.040470 0.080783
2.97682 9.60421 13.86405 0.006733 0.008358 0.001930
0.95297 7.66399 11.19222 -0.003722 -0.009686 0.009820
2.88020 7.68054 9.74976 -0.332254 0.021260 0.055165
0.96007 7.68054 5.64686 -0.013802 0.002454 -0.110866
4.03948 7.66656 14.58151 0.008169 0.001146 0.005129
0.93983 13.35649 12.48688 -0.000936 0.002624 -0.002590
2.88020 13.44094 8.39306 -0.136942 0.015858 0.057365
0.96007 13.44094 7.02047 -0.048786 0.049359 -0.096872
2.87844 13.42119 13.85663 0.003131 -0.015540 0.004259
0.94788 11.45696 11.13521 0.007494 0.011431 0.015095
2.88020 11.52081 9.74976 -0.086134 -0.073538 -0.005340
0.96007 11.52081 5.64686 0.040006 0.001866 0.014787
3.99219 11.53143 14.65906 -0.008492 0.009102 0.002855
4.82017 1.82491 12.47729 -0.000237 -0.001618 -0.011621
6.72047 1.92013 8.39306 0.116110 0.015938 0.005176
4.80034 1.92013 7.02047 0.008279 -0.001198 -0.014100
6.70405 2.01274 13.88472 -0.007901 -0.008316 0.002765
4.79808 -0.00158 11.04903 -0.001419 -0.008264 0.009419
6.72047 0.00000 9.74976 0.359680 -0.028959 -0.012407
4.80034 0.00000 5.64686 0.019727 -0.001298 -0.009641
7.66718 -0.00202 14.60876 -0.008758 0.000992 -0.018694
4.85715 5.73346 12.38529 -0.002704 0.003225 -0.000907
6.72047 5.76040 8.39306 0.037616 -0.005890 0.014407
4.80034 5.76040 7.02047 0.004148 -0.015703 -0.071306
6.62630 5.74063 13.94392 -0.003817 -0.005765 0.002461
4.79932 3.76930 11.10976 0.002090 -0.006218 0.001345
6.72047 3.84027 9.74976 0.000109 -0.002269 -0.001927
4.80034 3.84027 5.64686 0.014825 0.012205 0.006813
6.21755 3.83590 15.34364 0.002408 0.014969 -0.001947
4.86253 9.61896 12.36141 -0.012754 -0.005813 0.002373
6.72047 9.60067 8.39306 -0.003486 -0.007369 0.034615
4.80034 9.60067 7.02047 0.000128 0.010559 -0.031743
6.60448 9.61232 13.94666 0.000725 0.003935 -0.000667
4.80479 7.67146 11.06757 0.001158 0.012938 -0.002570
6.72047 7.68054 9.74976 0.379355 0.033311 0.033974
4.80034 7.68054 5.64686 0.019411 0.000250 0.121863
6.23739 7.67383 15.28654 -0.004288 -0.002446 0.001415
4.82277 13.53231 12.47792 -0.002083 0.005995 -0.005153
6.72047 13.44094 8.39306 0.145433 0.005158 0.013687
4.80034 13.44094 7.02047 0.011380 -0.007489 0.006072
6.70768 13.33993 13.88779 -0.006390 0.003592 0.001174
4.80134 11.59074 11.10940 -0.004049 0.000184 0.008137
6.72047 11.52081 9.74976 0.114778 -0.065498 0.049459
4.80034 11.52081 5.64686 0.006599 -0.013225 -0.021334
6.21879 11.52210 15.35393 -0.000998 -0.018642 -0.002163
8.64214 2.00777 12.48999 0.002691 0.002438 0.003453
10.56074 1.92013 8.39306 -0.155212 -0.011589 -0.041348
8.64061 1.92013 7.02047 -0.025428 -0.004323 -0.110948
10.48847 1.77612 13.94387 0.001642 0.014973 0.010934
8.63996 -0.00523 11.18315 0.011244 -0.011416 0.007232
10.56074 0.00000 9.74976 -0.465114 0.073325 -0.021765
8.64061 0.00000 5.64686 -0.003647 0.003352 0.078107
9.87933 -0.03144 15.34258 0.003498 -0.022620 0.020182
8.60829 5.74787 12.59627 0.007736 0.000442 0.011198
10.56074 5.76040 8.39306 0.054045 -0.029910 0.028669
8.64061 5.76040 7.02047 0.028292 -0.012945 0.020849
10.67243 5.69132 13.78330 -0.017194 0.011404 -0.018166
8.64444 3.89604 11.11707 -0.008382 0.001050 -0.015191
10.56074 3.84027 9.74976 -0.068044 -0.090827 -0.013719
8.64061 3.84027 5.64686 -0.034282 -0.007246 0.047777
11.58293 3.71915 14.63457 -0.007331 -0.023193 0.000318
8.60418 9.57066 12.63216 -0.006127 -0.005136 -0.006691
10.56074 9.60067 8.39306 0.202739 -0.017956 0.074160
8.64061 9.60067 7.02047 0.008394 0.030894 0.074290
10.48408 9.54276 14.18520 -0.017499 -0.011295 0.002472
8.64076 7.66636 11.20236 -0.000363 -0.000856 0.001867
10.56074 7.68054 9.74976 -0.614345 0.084765 0.188750
8.64061 7.68054 5.64686 0.009806 -0.008042 -0.088579
11.28767 7.54250 15.19576 -0.005378 -0.011151 -0.004141
8.64622 13.34401 12.49367 -0.001757 0.006202 0.006050
10.56074 13.44094 8.39306 -0.175168 -0.011102 -0.077130
8.64061 13.44094 7.02047 -0.030197 0.082102 -0.104112
10.53046 13.53909 13.91789 -0.008681 -0.014817 0.003829
8.65521 11.44315 11.14433 0.001379 0.017337 -0.000823
10.56074 11.52081 9.74976 -0.468110 0.055911 -0.175263
8.64061 11.52081 5.64686 -0.009417 0.003883 0.040942
11.23918 11.58845 15.17100 0.006344 0.008114 0.008666
12.47837 1.84690 12.59981 0.003810 -0.015526 0.008835
14.40101 1.92013 8.39306 0.144565 0.018940 -0.071702
12.48088 1.92013 7.02047 0.028980 0.000056 0.045269
14.40791 1.96409 13.97197 0.002722 -0.014772 -0.002702
12.47754 0.17085 11.02544 0.003759 -0.004523 -0.005858
14.40101 0.00000 9.74976 0.406908 0.101630 0.019207
12.48088 0.00000 5.64686 -0.005541 -0.003058 -0.034872
15.09090 0.02144 15.12938 0.022966 -0.024348 -0.019962
12.51028 5.54154 12.30668 0.004516 -0.033518 -0.022860
14.40101 5.76040 8.39306 -0.048060 -0.020761 0.002704
12.48088 5.76040 7.02047 -0.011836 0.015155 -0.022257
14.27286 5.59607 13.86290 -0.000346 -0.000122 0.001335
12.48111 3.63238 11.08755 0.003784 0.020328 -0.006372
14.40101 3.84027 9.74976 0.054458 -0.130200 -0.018298
12.48088 3.84027 5.64686 -0.024724 0.022073 -0.028304
13.81820 3.80093 15.36925 -0.007751 -0.003042 -0.011644
12.51131 8.20898 13.18865 0.002070 0.000168 0.020694
14.40101 9.60067 8.39306 -0.175006 -0.028887 0.047853
12.48088 9.60067 7.02047 -0.023358 -0.010528 -0.027593
14.49218 9.56527 14.20747 0.026422 -0.011933 0.011997
12.48540 7.43711 11.01098 -0.003372 0.003622 -0.013253
14.40101 7.68054 9.74976 0.574133 0.097773 0.122236
12.48088 7.68054 5.64686 0.064648 -0.001730 0.066618
13.74041 7.53797 15.16781 0.010267 -0.012020 -0.000556
12.46537 13.84534 12.55643 0.017701 -0.015219 -0.019701
14.40101 13.44094 8.39306 0.183789 -0.002620 -0.120632
12.48088 13.44094 7.02047 0.021792 -0.010723 0.079989
14.40313 13.49469 13.90131 0.006727 0.007597 -0.016150
12.48147 12.17237 10.85855 -0.007405 -0.015178 -0.002291
14.40101 11.52081 9.74976 0.441565 0.074466 -0.189507
12.48088 11.52081 5.64686 0.003421 -0.028803 -0.066063
13.69855 11.59408 15.21299 -0.001120 -0.018464 0.022912
12.49066 10.81084 12.91463 -0.008757 0.019224 -0.015590
-----------------------------------------------------------------------------------
total drift: 0.021955 0.017523 0.019774
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7216014467 eV
energy without entropy= -640.7443868047 energy(sigma->0) = -640.72919657
d Force = 0.8410396E-07[-0.119E-05, 0.135E-05] d Energy = 0.1442779E-05-0.136E-05
d Force = 0.2236860E+00[ 0.224E+00, 0.224E+00] d Ewald = 0.2236859E+00 0.923E-07
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2499: real time 0.2498
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1949: real time 0.1949
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4448: real time 0.4501
LOOP+: cpu time 8.4739: real time 8.5284
----------------------------------------- Iteration 57( 1) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 2.3334: real time 2.3467
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1235
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7038: real time 2.7246
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1515195E-03 (-0.3819250E-01)
number of electron 526.0000041 magnetization
augmentation part -22.6589961 magnetization
free energy = -0.640721751063E+03 energy without entropy= -0.640744052338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2177
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6203: real time 2.6335
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1235
MIXING: cpu time 0.0068: real time 0.0068
--------------------------------------------
LOOP: cpu time 2.9902: real time 3.0108
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1069178E-02 (-0.1307452E-02)
number of electron 526.0000041 magnetization
augmentation part -22.6584944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9054
0.9054
free energy = -0.640722820241E+03 energy without entropy= -0.640745770106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7108: real time 2.7242
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1244
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.0810: real time 3.1026
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.8283241E-05 (-0.6459229E-04)
number of electron 526.0000041 magnetization
augmentation part -22.6586777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0197
1.0197 1.0197
free energy = -0.640722828524E+03 energy without entropy= -0.640745505846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
POTLOK: cpu time 0.2162: real time 0.2162
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7627: real time 2.7755
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1230
MIXING: cpu time 0.0077: real time 0.0077
--------------------------------------------
LOOP: cpu time 3.1324: real time 3.1519
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1748410E-04 (-0.2779181E-04)
number of electron 526.0000041 magnetization
augmentation part -22.6587038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0304
1.3160 1.3160 0.4592
free energy = -0.640722846008E+03 energy without entropy= -0.640745764112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.4074: real time 2.4204
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1238
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 2.7788: real time 2.7992
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.2322667E-04 (-0.2605654E-04)
number of electron 526.0000041 magnetization
augmentation part -22.6586490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1431
2.3568 1.0400 0.8728 0.3028
free energy = -0.640722822782E+03 energy without entropy= -0.640745565295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 6) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.9960: real time 2.0098
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 2.2428: real time 2.2565
eigenvalue-minimisations : 520
total energy-change (2. order) : 0.1863402E-05 (-0.7949056E-05)
number of electron 526.0000041 magnetization
augmentation part -22.6586490 magnetization
free energy = -0.640722820918E+03 energy without entropy= -0.640745462499E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5562 2 -88.2829 3 -87.9975 4 -88.6677 5 -88.5660
6 -88.2834 7 -88.3683 8 -88.9199 9 -88.7995 10 -88.2938
11 -87.9911 12 -88.7341 13 -88.3529 14 -88.2855 15 -88.3473
16 -89.1134 17 -89.0307 18 -88.2988 19 -88.0160 20 -88.7474
21 -88.6536 22 -88.3517 23 -88.2944 24 -89.1518 25 -88.6178
26 -88.2991 27 -88.0009 28 -88.7003 29 -88.5022 30 -88.3511
31 -88.3373 32 -89.1404 33 -88.4905 34 -88.2635 35 -88.0045
36 -88.5107 37 -88.1913 38 -88.2986 39 -88.3070 40 -88.9336
41 -88.5059 42 -88.2842 43 -88.0250 44 -88.5211 45 -88.3689
46 -88.2747 47 -88.3162 48 -88.2254 49 -88.4922 50 -88.2867
51 -88.0279 52 -88.5425 53 -88.2676 54 -88.3208 55 -88.4228
56 -88.1322 57 -88.5227 58 -88.2758 59 -88.0180 60 -88.5238
61 -88.3932 62 -88.3346 63 -88.3393 64 -88.2390 65 -88.5108
66 -88.2768 67 -87.9771 68 -88.5968 69 -88.5658 70 -88.3231
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81 -88.8434 82 -88.3693 83 -88.0299 84 -89.4459 85 -88.5762
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91 -87.9926 92 -88.7128 93 -88.4642 94 -88.4503 95 -88.3598
96 -88.9557 97 -88.4628 98 -88.2706 99 -88.0117 100 -88.5415
101 -88.1859 102 -88.3197 103 -88.3270 104 -88.4145 105 -88.2746
106 -88.3289 107 -88.0039 108 -88.6860 109 -88.2969 110 -88.3087
111 -88.3330 112 -88.1263 113 -89.3286 114 -88.3741 115 -88.0111
116 -89.4584 117 -88.4895 118 -88.4423 119 -88.3564 120 -88.9823
121 -88.6093 122 -88.3100 123 -88.0290 124 -88.7593 125 -88.8319
126 -88.4701 127 -88.3165 128 -88.9607 129-106.5386
E-fermi : 0.6424 XC(G=0): -5.7641 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.0006 2.00000
3 -20.9968 2.00000
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202 -1.2973 2.00000
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210 -1.0493 2.00000
211 -1.0238 2.00000
212 -0.9702 2.00000
213 -0.9444 2.00000
214 -0.9386 2.00000
215 -0.8919 2.00000
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225 -0.5448 2.00000
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230 -0.3120 2.00000
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233 -0.1940 2.00000
234 -0.1422 2.00000
235 -0.1347 2.00000
236 -0.0761 2.00000
237 -0.0371 2.00002
238 -0.0098 2.00004
239 0.0254 2.00012
240 0.0544 2.00026
241 0.0625 2.00032
242 0.0740 2.00044
243 0.0992 2.00084
244 0.1206 2.00141
245 0.1383 2.00211
246 0.1734 2.00450
247 0.2115 2.00940
248 0.2411 2.01566
249 0.3697 2.06606
250 0.3742 2.06737
251 0.3846 2.06975
252 0.4047 2.07048
253 0.4141 2.06853
254 0.4419 2.05076
255 0.4962 1.94045
256 0.4971 1.93768
257 0.5067 1.90412
258 0.5112 1.88705
259 0.5229 1.83782
260 0.5344 1.78230
261 0.5445 1.72841
262 0.5638 1.61143
263 0.5765 1.52552
264 0.5975 1.36982
265 0.7800 0.08886
266 0.7902 0.05454
267 0.8569 -0.06222
268 1.0016 -0.02919
269 1.1322 -0.00290
270 1.1572 -0.00165
271 1.2906 -0.00005
272 1.2943 -0.00004
273 1.3499 -0.00001
274 1.3872 -0.00000
275 1.3931 -0.00000
276 1.4263 -0.00000
277 1.4683 -0.00000
278 1.4913 -0.00000
279 1.5070 -0.00000
280 1.5311 -0.00000
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282 1.6144 -0.00000
283 1.6741 -0.00000
284 1.9159 -0.00000
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287 2.0770 -0.00000
288 2.0926 -0.00000
289 2.1014 -0.00000
290 2.1531 -0.00000
291 2.2403 -0.00000
292 2.2472 -0.00000
293 2.2915 -0.00000
294 2.3190 -0.00000
295 2.3427 -0.00000
296 2.3815 -0.00000
297 2.4091 -0.00000
298 2.4800 -0.00000
299 2.5128 -0.00000
300 2.5830 -0.00000
301 2.6113 -0.00000
302 2.6381 -0.00000
303 2.6652 -0.00000
304 2.7071 -0.00000
305 2.7330 -0.00000
306 2.7438 -0.00000
307 2.8089 -0.00000
308 2.8372 -0.00000
309 2.8741 -0.00000
310 2.8834 -0.00000
311 2.8935 -0.00000
312 2.9184 -0.00000
313 2.9426 -0.00000
314 2.9573 -0.00000
315 3.0214 -0.00000
316 3.0394 -0.00000
317 3.0669 -0.00000
318 3.0819 -0.00000
319 3.0985 -0.00000
320 3.1137 -0.00000
321 3.1303 -0.00000
322 3.1526 -0.00000
323 3.1746 -0.00000
324 3.1856 -0.00000
325 3.2213 -0.00000
326 3.2368 -0.00000
327 3.2628 -0.00000
328 3.2998 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.560 -0.002 0.001 0.001 -0.004 0.001 0.002
26.560 37.066 -0.003 0.001 0.001 -0.005 0.001 0.003
-0.002 -0.003 4.269 -0.000 -0.000 7.960 -0.001 -0.000
0.001 0.001 -0.000 4.270 0.000 -0.001 7.962 0.001
0.001 0.001 -0.000 0.000 4.270 -0.000 0.001 7.961
-0.004 -0.005 7.960 -0.001 -0.000 14.852 -0.001 -0.001
0.001 0.001 -0.001 7.962 0.001 -0.001 14.855 0.001
0.002 0.003 -0.000 0.001 7.961 -0.001 0.001 14.854
total augmentation occupancy for first ion, spin component: 1
5.799 -2.225 0.056 0.002 0.069 -0.015 -0.008 -0.022
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0.056 -0.008 3.273 -0.110 0.006 -0.787 0.032 0.000
0.002 -0.014 -0.110 3.148 -0.028 0.032 -0.769 0.005
0.069 -0.065 0.006 -0.028 3.108 0.000 0.006 -0.750
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-0.022 0.016 0.000 0.005 -0.750 -0.001 -0.001 0.189
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1159: real time 0.1229
FORLOC: cpu time 0.2393: real time 0.2392
FORNL : cpu time 0.4153: real time 0.4176
STRESS: cpu time 1.2798: real time 1.2849
FORCOR: cpu time 0.4577: real time 0.4576
FORHAR: cpu time 0.2787: real time 0.2787
MIXING: cpu time 0.0086: real time 0.0086
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37498.90588 38845.53906-48004.03354 -7.97991 -114.41165 74.78436
Hartree 41097.71319 41748.56813-39888.20992 -6.04178 -68.23819 17.12277
E(xc) -1670.35370 -1671.84120 -1670.68649 -0.01124 -0.11807 -0.37524
Local -85146.24160-87237.65233 81339.89855 14.20536 182.13794 -99.89134
n-local 5046.61554 5148.42256 5019.57761 0.04036 -2.53315 13.84768
augment -575.20649 -593.56381 -577.43116 0.01296 0.84788 -1.40261
Kinetic 3598.16782 3682.89703 3650.20326 -0.10550 1.36571 -4.42205
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.7475929 46.0212234 -7.0299090 0.1202517 -0.9495300 -0.3364219
in kB -8.7055759 14.9785911 -2.2880342 0.0391385 -0.3090448 -0.1094957
external PRESSURE = 1.3283270 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.140E+00 0.250E-02 0.316E+03 0.150E+00 -.643E-01 -.319E+03 -.431E-01 0.633E-01 0.207E+01 0.759E-02 0.200E-01 -.406E-03
-.305E+02 0.522E+01 -.335E+03 0.314E+02 -.509E+01 0.336E+03 -.826E+00 -.132E+00 -.167E+01 0.838E-03 0.169E-02 0.988E-03
-.228E+01 0.671E+02 -.164E+03 0.247E+01 -.676E+02 0.162E+03 -.204E+00 0.455E+00 0.179E+01 0.154E-02 -.164E-02 -.278E-02
-.684E+01 0.479E+01 0.159E+03 0.695E+01 -.491E+01 -.159E+03 -.283E+00 0.101E+00 0.941E-01 0.444E-02 -.109E-01 -.884E-02
-.209E+00 0.299E+01 0.244E+03 0.152E+00 -.286E+01 -.245E+03 0.269E-01 -.119E+00 0.758E+00 0.678E-02 -.171E-01 -.507E-02
-.105E+03 0.307E+02 -.290E+03 0.106E+03 -.306E+02 0.291E+03 -.323E+00 -.134E+00 -.283E+00 0.204E-02 -.203E-02 -.280E-03
0.494E+00 0.827E+01 0.236E+01 -.302E+00 -.107E+02 -.236E+01 -.192E+00 0.240E+01 0.267E-02 0.286E-02 -.128E-02 -.674E-02
-.149E+02 0.378E+01 0.655E+02 0.146E+02 -.404E+01 -.664E+02 0.928E+00 0.364E+00 0.994E+00 0.408E-02 -.237E-02 -.110E-01
0.251E-01 0.158E+01 0.318E+03 0.156E+00 -.161E+01 -.320E+03 -.124E+00 0.290E-01 0.169E+01 0.802E-02 -.150E-02 -.102E-02
-.532E+02 0.287E+02 -.347E+03 0.543E+02 -.292E+02 0.347E+03 -.115E+01 0.470E+00 -.193E-01 0.189E-02 -.795E-03 -.312E-03
-.627E+00 -.633E+02 -.143E+03 0.540E+00 0.651E+02 0.142E+03 0.793E-01 -.178E+01 0.131E+01 0.254E-02 -.206E-02 0.235E-02
-.997E+01 -.594E+01 0.162E+03 0.102E+02 0.585E+01 -.162E+03 -.566E-01 0.959E-01 -.303E+00 0.743E-02 -.880E-02 0.289E-02
-.172E+00 -.298E+01 0.247E+03 0.187E+00 0.301E+01 -.248E+03 0.298E-02 -.239E-01 0.883E+00 0.458E-02 -.153E-01 0.410E-02
-.329E+02 -.299E+02 -.252E+03 0.335E+02 0.311E+02 0.251E+03 -.600E+00 -.120E+01 0.932E+00 0.264E-02 -.697E-03 0.135E-02
-.320E+00 -.430E+02 0.598E+02 0.264E+00 0.427E+02 -.600E+02 0.597E-01 0.259E+00 0.161E+00 0.211E-02 -.827E-02 0.125E-02
-.227E+02 0.638E+01 0.803E+02 0.231E+02 -.583E+01 -.814E+02 0.200E-01 -.464E+00 0.888E+00 0.325E-02 -.114E-01 -.265E-02
-.162E+00 0.286E+00 0.320E+03 0.168E+00 -.250E+00 -.322E+03 -.963E-02 -.439E-01 0.224E+01 0.632E-02 -.200E-01 -.790E-03
-.649E+02 -.307E+02 -.386E+03 0.658E+02 0.309E+02 0.387E+03 -.936E+00 -.190E+00 -.775E+00 0.122E-02 -.144E-02 0.265E-02
-.568E+01 0.945E+01 -.473E+03 0.563E+01 -.678E+01 0.466E+03 0.549E-01 -.266E+01 0.748E+01 0.140E-02 -.131E-01 -.938E-02
-----------------------------------------------------------------------------------------------
0.125E+02 0.251E+01 -.751E+02 0.583E-12 0.338E-12 -.341E-12 -.125E+02 -.250E+01 0.753E+02 -.765E-03 -.115E-01 -.186E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92759 2.01252 12.50859 -0.006526 -0.012454 -0.003723
2.88020 1.92013 8.39306 -0.105032 0.004015 0.034173
0.96007 1.92013 7.02047 -0.019831 -0.009716 -0.118896
2.88280 1.94554 13.85411 0.008819 -0.003423 0.000111
0.95388 0.00813 11.18340 0.004712 -0.002312 -0.005260
2.88020 0.00000 9.74976 -0.456648 0.002020 -0.026621
0.96007 0.00000 5.64686 0.062331 -0.001865 0.112848
1.99668 0.00390 14.77979 0.019966 -0.018646 0.011268
0.93172 5.74928 12.58755 -0.002781 -0.006808 0.010558
2.88020 5.76040 8.39306 -0.046145 -0.024826 0.051362
0.96007 5.76040 7.02047 -0.021875 -0.032499 0.021430
2.94434 5.74747 13.87404 0.013851 0.000708 0.008183
0.95937 3.89253 11.11654 0.005547 0.002964 -0.008629
2.88020 3.84027 9.74976 -0.014610 0.009927 -0.045589
0.96007 3.84027 5.64686 0.058853 0.014212 0.059379
3.98791 3.83452 14.66030 0.007953 0.001982 -0.004455
0.96187 9.57635 12.59969 0.002620 -0.004844 -0.001840
2.88020 9.60067 8.39306 -0.012377 0.012575 0.075368
0.96007 9.60067 7.02047 -0.037339 0.040757 0.079595
2.97787 9.60322 13.86386 -0.002612 0.000688 0.001345
0.95273 7.66213 11.19270 0.000183 0.002508 -0.001310
2.88020 7.68054 9.74976 -0.333023 0.019780 0.056981
0.96007 7.68054 5.64686 -0.013096 0.002461 -0.109849
4.03952 7.66523 14.58350 -0.003100 -0.001382 -0.002928
0.93922 13.35556 12.48941 0.004142 0.001049 0.000801
2.88020 13.44094 8.39306 -0.136881 0.016289 0.058035
0.96007 13.44094 7.02047 -0.048981 0.050671 -0.095583
2.87887 13.41885 13.85741 -0.004109 0.003836 0.003070
0.94846 11.45751 11.13657 -0.001263 0.001741 0.002076
2.88020 11.52081 9.74976 -0.083860 -0.073296 0.000192
0.96007 11.52081 5.64686 0.039404 0.001933 0.015488
3.99082 11.53045 14.66026 0.001102 0.000451 0.005793
4.81986 1.82503 12.47575 -0.002875 -0.006467 -0.001688
6.72047 1.92013 8.39306 0.116998 0.016073 0.005708
4.80034 1.92013 7.02047 0.008647 -0.001126 -0.013989
6.70252 2.01237 13.88458 -0.004077 -0.003129 0.004420
4.79794 -0.00270 11.04922 -0.001108 -0.000780 0.000736
6.72047 0.00000 9.74976 0.363722 -0.031888 -0.005742
4.80034 0.00000 5.64686 0.019441 -0.001896 -0.009602
7.66607 -0.00217 14.60808 -0.000136 0.000817 -0.013005
4.85735 5.73350 12.38513 -0.005804 0.004746 -0.003898
6.72047 5.76040 8.39306 0.036885 -0.005819 0.013735
4.80034 5.76040 7.02047 0.003818 -0.015171 -0.072678
6.62595 5.73967 13.94412 -0.002142 0.001326 0.000713
4.79951 3.76889 11.10932 -0.001263 0.004083 0.001270
6.72047 3.84027 9.74976 -0.001706 -0.002075 -0.007809
4.80034 3.84027 5.64686 0.015130 0.012217 0.007188
6.21771 3.83618 15.34408 -0.001366 0.004483 -0.000458
4.86224 9.61863 12.36151 -0.005312 -0.005226 0.009473
6.72047 9.60067 8.39306 -0.001725 -0.007766 0.035128
4.80034 9.60067 7.02047 -0.000209 0.011874 -0.031972
6.60495 9.61086 13.94656 -0.003216 -0.000913 -0.009215
4.80498 7.67234 11.06751 -0.001117 -0.000513 -0.004861
6.72047 7.68054 9.74976 0.378512 0.032643 0.033208
4.80034 7.68054 5.64686 0.020333 0.000086 0.123366
6.23702 7.67317 15.28680 0.004375 -0.006967 0.002630
4.82223 13.53195 12.47769 -0.001880 0.001488 0.003155
6.72047 13.44094 8.39306 0.144647 0.004583 0.014053
4.80034 13.44094 7.02047 0.011720 -0.007547 0.006024
6.70576 13.34035 13.88923 0.001585 -0.004668 -0.004675
4.80107 11.59024 11.11092 0.000905 0.002571 -0.009969
6.72047 11.52081 9.74976 0.106278 -0.064090 0.053710
4.80034 11.52081 5.64686 0.006945 -0.013266 -0.021779
6.21776 11.51958 15.35198 0.000693 -0.006114 0.005042
8.64054 2.00819 12.48995 0.011069 -0.005091 0.003751
10.56074 1.92013 8.39306 -0.154488 -0.010328 -0.040172
8.64061 1.92013 7.02047 -0.025837 -0.005640 -0.110182
10.48876 1.77786 13.94322 -0.013333 -0.027432 0.017416
8.64025 -0.00678 11.18467 0.008787 0.001313 -0.000025
10.56074 0.00000 9.74976 -0.463264 0.070498 -0.014033
8.64061 0.00000 5.64686 -0.002663 0.003155 0.076771
9.87843 -0.03158 15.34441 0.006220 -0.012846 -0.000035
8.60887 5.74733 12.59735 -0.009562 -0.007104 -0.002611
10.56074 5.76040 8.39306 0.054667 -0.028747 0.027906
8.64061 5.76040 7.02047 0.028440 -0.013334 0.020378
10.67064 5.68904 13.78393 0.023931 0.005877 -0.014369
8.64419 3.89575 11.11607 -0.006947 0.005994 -0.004096
10.56074 3.84027 9.74976 -0.063814 -0.091977 -0.013747
8.64061 3.84027 5.64686 -0.033153 -0.007377 0.047830
11.58171 3.71716 14.63766 -0.005486 0.003624 -0.011252
8.60434 9.56916 12.63162 -0.005149 0.006443 -0.006444
10.56074 9.60067 8.39306 0.202168 -0.017515 0.074540
8.64061 9.60067 7.02047 0.008548 0.031024 0.073646
10.48337 9.53867 14.18642 -0.006865 -0.005040 0.004484
8.64041 7.66516 11.20256 0.003672 0.000049 -0.002377
10.56074 7.68054 9.74976 -0.611478 0.081919 0.196300
8.64061 7.68054 5.64686 0.009128 -0.007837 -0.088011
11.28505 7.53778 15.20074 0.004934 -0.004013 -0.009361
8.64668 13.34374 12.49598 -0.008587 0.002578 0.011645
10.56074 13.44094 8.39306 -0.173441 -0.008961 -0.076116
8.64061 13.44094 7.02047 -0.029932 0.082727 -0.102857
10.53141 13.53686 13.92045 -0.004129 -0.000755 -0.005190
8.65472 11.44428 11.14445 0.006141 0.003862 0.005582
10.56074 11.52081 9.74976 -0.483790 0.051728 -0.180042
8.64061 11.52081 5.64686 -0.009164 0.003986 0.040765
11.24118 11.58554 15.16955 -0.000593 -0.004709 0.003213
12.47999 1.84214 12.60052 -0.009825 0.016063 -0.009271
14.40101 1.92013 8.39306 0.144679 0.020295 -0.070279
12.48088 1.92013 7.02047 0.029681 -0.001070 0.046051
14.40925 1.96357 13.97026 0.001811 -0.016368 0.013621
12.47830 0.16811 11.02587 -0.004408 -0.013292 -0.008808
14.40101 0.00000 9.74976 0.416292 0.098659 0.023597
12.48088 0.00000 5.64686 -0.006067 -0.003117 -0.035953
15.09729 0.01893 15.12048 0.024160 -0.005580 -0.019068
12.51201 5.53656 12.30668 -0.008366 0.013719 0.014476
14.40101 5.76040 8.39306 -0.048782 -0.019790 0.002620
12.48088 5.76040 7.02047 -0.011927 0.013703 -0.022183
14.27524 5.59357 13.86390 -0.014826 -0.001743 -0.004890
12.48110 3.63171 11.08810 0.004832 -0.038126 -0.016355
14.40101 3.84027 9.74976 0.052733 -0.130209 -0.016186
12.48088 3.84027 5.64686 -0.025557 0.021502 -0.029156
13.81720 3.79828 15.36940 0.003530 -0.002948 -0.010097
12.51293 8.20251 13.19405 -0.009048 0.000275 -0.008408
14.40101 9.60067 8.39306 -0.173523 -0.027849 0.049077
12.48088 9.60067 7.02047 -0.023693 -0.009135 -0.027054
14.49535 9.56121 14.20961 0.001710 -0.009595 0.008194
12.48502 7.43410 11.01238 0.002673 0.004749 -0.001019
14.40101 7.68054 9.74976 0.563662 0.093554 0.131362
12.48088 7.68054 5.64686 0.065056 -0.001850 0.067370
13.74125 7.53310 15.17086 0.011497 -0.001800 0.006557
12.46709 13.84073 12.55571 -0.004630 -0.011305 -0.015828
14.40101 13.44094 8.39306 0.183032 -0.002700 -0.118909
12.48088 13.44094 7.02047 0.022303 -0.009585 0.080069
14.40225 13.49122 13.90279 0.006054 -0.020214 -0.010827
12.48073 12.16644 10.85963 0.005866 0.003729 -0.007185
14.40101 11.52081 9.74976 0.450728 0.072468 -0.187559
12.48088 11.52081 5.64686 0.003017 -0.027912 -0.066607
13.69852 11.58887 15.21654 0.001535 -0.008567 -0.002228
12.49069 10.80406 12.91264 0.003678 -0.002102 0.029977
-----------------------------------------------------------------------------------
total drift: 0.025147 -0.000473 0.024698
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7228209181 eV
energy without entropy= -640.7454624988 energy(sigma->0) = -640.73036811
d Force = 0.1225369E-02[ 0.211E-03, 0.224E-02] d Energy = 0.1219471E-02 0.590E-05
d Force = 0.8312416E+01[ 0.831E+01, 0.831E+01] d Ewald = 0.8312413E+01 0.260E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2500: real time 0.2499
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001219 1 .order -0.001225 -0.002240 -0.000211
(g-gl).g = 0.991E-03 g.g = 0.992E-03 gl.gl = 0.151E-02
g(Force) = 0.992E-03 g(Stress)= 0.000E+00 ortho =-0.269E-04
gamma = 0.65803
trial = 2.29819
opt step = 2.53738 (harmonic = 2.53738) maximal distance =0.00816507
next E = -640.722838 (d E = -0.00124)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1952: real time 0.1952
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4428: real time 0.4480
LOOP+: cpu time 20.6707: real time 20.8067
----------------------------------------- Iteration 58( 1) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3680: real time 2.3815
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1160: real time 0.1236
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7386: real time 2.7595
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.1070453E-04 (-0.4102566E-03)
number of electron 526.0000040 magnetization
augmentation part -22.6585915 magnetization
free energy = -0.640722812077E+03 energy without entropy= -0.640745457008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2179
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6852: real time 2.6987
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1161: real time 0.1231
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0559: real time 3.0763
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1306189E-04 (-0.1567108E-04)
number of electron 526.0000040 magnetization
augmentation part -22.6585730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9330
0.9330
free energy = -0.640722825139E+03 energy without entropy= -0.640745592656E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2180
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7456: real time 1.7594
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 1.9930: real time 2.0067
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1147906E-05 (-0.1652503E-05)
number of electron 526.0000040 magnetization
augmentation part -22.6585730 magnetization
free energy = -0.640722826287E+03 energy without entropy= -0.640745506740E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5562 2 -88.2829 3 -87.9972 4 -88.6676 5 -88.5654
6 -88.2829 7 -88.3667 8 -88.9179 9 -88.7998 10 -88.2943
11 -87.9918 12 -88.7339 13 -88.3529 14 -88.2857 15 -88.3482
16 -89.1131 17 -89.0305 18 -88.2990 19 -88.0165 20 -88.7470
21 -88.6537 22 -88.3518 23 -88.2955 24 -89.1517 25 -88.6178
26 -88.2988 27 -88.0003 28 -88.7000 29 -88.5019 30 -88.3510
31 -88.3375 32 -89.1395 33 -88.4906 34 -88.2636 35 -88.0049
36 -88.5104 37 -88.1912 38 -88.2983 39 -88.3074 40 -88.9334
41 -88.5057 42 -88.2848 43 -88.0258 44 -88.5210 45 -88.3691
46 -88.2750 47 -88.3172 48 -88.2252 49 -88.4922 50 -88.2871
51 -88.0283 52 -88.5425 53 -88.2676 54 -88.3210 55 -88.4240
56 -88.1321 57 -88.5226 58 -88.2757 59 -88.0180 60 -88.5237
61 -88.3930 62 -88.3345 63 -88.3394 64 -88.2387 65 -88.5105
66 -88.2766 67 -87.9771 68 -88.5965 69 -88.5655 70 -88.3227
71 -88.3368 72 -88.2170 73 -88.6579 74 -88.3168 75 -87.9948
76 -88.7183 77 -88.3515 78 -88.3150 79 -88.3330 80 -88.9740
81 -88.8432 82 -88.3696 83 -88.0304 84 -89.4454 85 -88.5764
86 -88.4398 87 -88.3064 88 -89.0589 89 -88.5387 90 -88.3182
91 -87.9923 92 -88.7125 93 -88.4639 94 -88.4505 95 -88.3600
96 -88.9559 97 -88.4626 98 -88.2702 99 -88.0110 100 -88.5419
101 -88.1853 102 -88.3192 103 -88.3251 104 -88.4151 105 -88.2748
106 -88.3293 107 -88.0043 108 -88.6860 109 -88.2967 110 -88.3085
111 -88.3326 112 -88.1264 113 -89.3285 114 -88.3744 115 -88.0115
116 -89.4581 117 -88.4889 118 -88.4422 119 -88.3577 120 -88.9822
121 -88.6086 122 -88.3094 123 -88.0282 124 -88.7600 125 -88.8318
126 -88.4698 127 -88.3160 128 -88.9612 129-106.5386
E-fermi : 0.6424 XC(G=0): -5.7640 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0251 2.00000
2 -21.0006 2.00000
3 -20.9967 2.00000
4 -20.9637 2.00000
5 -20.9572 2.00000
6 -11.7293 2.00000
7 -11.0629 2.00000
8 -10.8650 2.00000
9 -10.7589 2.00000
10 -10.4905 2.00000
11 -10.4832 2.00000
12 -10.4265 2.00000
13 -10.3225 2.00000
14 -10.0409 2.00000
15 -10.0252 2.00000
16 -9.9930 2.00000
17 -9.9395 2.00000
18 -9.8781 2.00000
19 -9.7465 2.00000
20 -9.5792 2.00000
21 -9.5568 2.00000
22 -9.3923 2.00000
23 -9.3690 2.00000
24 -9.3370 2.00000
25 -9.2943 2.00000
26 -9.2100 2.00000
27 -9.1792 2.00000
28 -9.0061 2.00000
29 -9.0042 2.00000
30 -8.9914 2.00000
31 -8.9176 2.00000
32 -8.8895 2.00000
33 -8.8554 2.00000
34 -8.8060 2.00000
35 -8.7668 2.00000
36 -8.7081 2.00000
37 -8.6644 2.00000
38 -8.6483 2.00000
39 -8.5860 2.00000
40 -8.5307 2.00000
41 -8.4660 2.00000
42 -8.4387 2.00000
43 -8.4362 2.00000
44 -8.4225 2.00000
45 -8.3555 2.00000
46 -8.3371 2.00000
47 -8.2881 2.00000
48 -8.2224 2.00000
49 -8.2070 2.00000
50 -8.2052 2.00000
51 -8.1588 2.00000
52 -8.1283 2.00000
53 -7.9293 2.00000
54 -7.9000 2.00000
55 -7.8057 2.00000
56 -7.8015 2.00000
57 -7.7396 2.00000
58 -7.6975 2.00000
59 -7.5935 2.00000
60 -7.4928 2.00000
61 -7.3311 2.00000
62 -7.2914 2.00000
63 -7.2442 2.00000
64 -7.2177 2.00000
65 -7.1204 2.00000
66 -7.0690 2.00000
67 -7.0478 2.00000
68 -6.9621 2.00000
69 -6.8391 2.00000
70 -6.7984 2.00000
71 -6.6201 2.00000
72 -6.6015 2.00000
73 -6.5781 2.00000
74 -6.4721 2.00000
75 -6.3977 2.00000
76 -6.2874 2.00000
77 -6.2583 2.00000
78 -6.1975 2.00000
79 -6.1559 2.00000
80 -6.1469 2.00000
81 -6.1283 2.00000
82 -6.0316 2.00000
83 -5.9259 2.00000
84 -5.9214 2.00000
85 -5.8821 2.00000
86 -5.7870 2.00000
87 -5.7466 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1164: real time 0.1233
FORLOC: cpu time 0.2398: real time 0.2398
FORNL : cpu time 0.4289: real time 0.4339
STRESS: cpu time 1.2840: real time 1.2888
FORCOR: cpu time 0.4575: real time 0.4574
FORHAR: cpu time 0.2784: real time 0.2783
MIXING: cpu time 0.0074: real time 0.0074
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37498.13812 38844.70369-48003.29574 -7.95696 -114.44774 74.88841
Hartree 41096.89874 41747.57664-39887.43293 -6.02931 -68.22842 17.14528
E(xc) -1670.35064 -1671.83902 -1670.68369 -0.01139 -0.11849 -0.37597
Local -85144.64981-87235.81056 81338.37723 14.17080 182.16753 -100.01663
n-local 5046.59772 5148.42355 5019.57014 0.04232 -2.53506 13.86721
augment -575.20306 -593.56199 -577.43003 0.01296 0.84906 -1.40318
Kinetic 3598.16271 3682.88290 3650.18870 -0.10590 1.37881 -4.43270
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.7544561 46.0269991 -7.0545328 0.1225235 -0.9343106 -0.3275776
in kB -8.7078097 14.9804709 -2.2960485 0.0398779 -0.3040914 -0.1066171
external PRESSURE = 1.3255375 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.126E+02 0.250E+01 -.753E+02 -.583E-12 0.167E-12 0.102E-11 -.125E+02 -.249E+01 0.753E+02 0.521E-02 0.480E-02 -.484E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92778 2.01246 12.50855 -0.007833 -0.012364 -0.003467
2.88020 1.92013 8.39306 -0.104449 0.003200 0.034317
0.96007 1.92013 7.02047 -0.019594 -0.007879 -0.119271
2.88276 1.94539 13.85410 0.010271 -0.002381 -0.000156
0.95376 0.00794 11.18374 0.006303 -0.001827 -0.008707
2.88020 0.00000 9.74976 -0.458484 0.001835 -0.025482
0.96007 0.00000 5.64686 0.062692 -0.001842 0.113705
1.99745 0.00384 14.78024 0.018358 -0.020466 0.011220
0.93194 5.74924 12.58758 -0.005459 -0.007957 0.010736
2.88020 5.76040 8.39306 -0.045965 -0.024978 0.051713
0.96007 5.76040 7.02047 -0.021624 -0.032564 0.022136
2.94434 5.74731 13.87401 0.016469 0.000605 0.009598
0.95938 3.89249 11.11657 0.005673 0.002877 -0.009207
2.88020 3.84027 9.74976 -0.014880 0.010031 -0.045657
0.96007 3.84027 5.64686 0.058940 0.014438 0.058797
3.98784 3.83426 14.66047 0.008161 0.003494 -0.005235
0.96195 9.57622 12.59960 0.003012 -0.004768 -0.001012
2.88020 9.60067 8.39306 -0.012492 0.012685 0.075616
0.96007 9.60067 7.02047 -0.037173 0.040052 0.079901
2.97798 9.60312 13.86384 -0.003621 -0.000142 0.001406
0.95270 7.66194 11.19275 0.000699 0.003828 -0.002536
2.88020 7.68054 9.74976 -0.333124 0.019451 0.057361
0.96007 7.68054 5.64686 -0.013183 0.002215 -0.110667
4.03953 7.66509 14.58371 -0.004812 -0.001932 -0.004224
0.93915 13.35546 12.48968 0.004729 0.001058 0.001178
2.88020 13.44094 8.39306 -0.136305 0.016493 0.057955
0.96007 13.44094 7.02047 -0.048802 0.049116 -0.096150
2.87892 13.41860 13.85750 -0.005055 0.006001 0.002803
0.94852 11.45757 11.13671 -0.002218 0.000688 0.000570
2.88020 11.52081 9.74976 -0.083737 -0.073492 0.000761
0.96007 11.52081 5.64686 0.039408 0.001479 0.015464
3.99067 11.53035 14.66039 0.002222 -0.000597 0.006203
4.81982 1.82504 12.47559 -0.003149 -0.007062 -0.000555
6.72047 1.92013 8.39306 0.116445 0.015404 0.005876
4.80034 1.92013 7.02047 0.008700 -0.000445 -0.013626
6.70236 2.01233 13.88456 -0.003644 -0.002681 0.004699
4.79792 -0.00281 11.04924 -0.000953 -0.000106 -0.000227
6.72047 0.00000 9.74976 0.364355 -0.032068 -0.005058
4.80034 0.00000 5.64686 0.019466 -0.001965 -0.009530
7.66596 -0.00218 14.60801 0.000894 0.000878 -0.012311
4.85737 5.73350 12.38511 -0.006190 0.004941 -0.004271
6.72047 5.76040 8.39306 0.036581 -0.006030 0.014110
4.80034 5.76040 7.02047 0.003852 -0.015339 -0.071657
6.62591 5.73957 13.94414 -0.001939 0.001944 0.000641
4.79953 3.76885 11.10928 -0.001555 0.004929 0.001301
6.72047 3.84027 9.74976 -0.001779 -0.001984 -0.008405
4.80034 3.84027 5.64686 0.015054 0.012074 0.006319
6.21772 3.83621 15.34412 -0.001659 0.003313 -0.000222
4.86221 9.61860 12.36152 -0.004446 -0.005284 0.010423
6.72047 9.60067 8.39306 -0.001649 -0.007515 0.035467
4.80034 9.60067 7.02047 -0.000179 0.011110 -0.031347
6.60500 9.61071 13.94655 -0.003721 -0.001338 -0.010147
4.80500 7.67243 11.06751 -0.001448 -0.002051 -0.005010
6.72047 7.68054 9.74976 0.378454 0.032366 0.033264
4.80034 7.68054 5.64686 0.020255 -0.000233 0.122380
6.23699 7.67311 15.28683 0.005484 -0.007417 0.002747
4.82217 13.53191 12.47767 -0.001755 0.001005 0.004111
6.72047 13.44094 8.39306 0.144076 0.004600 0.013992
4.80034 13.44094 7.02047 0.011742 -0.007481 0.005830
6.70556 13.34039 13.88938 0.002682 -0.006015 -0.005503
4.80104 11.59018 11.11107 0.001472 0.002956 -0.012111
6.72047 11.52081 9.74976 0.105422 -0.064253 0.054149
4.80034 11.52081 5.64686 0.006975 -0.013391 -0.021951
6.21765 11.51932 15.35178 0.000929 -0.004464 0.006160
8.64037 2.00824 12.48994 0.012128 -0.005910 0.003831
10.56074 1.92013 8.39306 -0.155211 -0.011017 -0.040379
8.64061 1.92013 7.02047 -0.026008 -0.004385 -0.110430
10.48879 1.77804 13.94315 -0.015055 -0.032176 0.018139
8.64028 -0.00694 11.18482 0.008348 0.002660 -0.001046
10.56074 0.00000 9.74976 -0.462590 0.070393 -0.013251
8.64061 0.00000 5.64686 -0.002999 0.003095 0.077654
9.87834 -0.03159 15.34460 0.006567 -0.011837 -0.002418
8.60894 5.74727 12.59747 -0.011483 -0.007882 -0.004168
10.56074 5.76040 8.39306 0.054509 -0.029042 0.028050
8.64061 5.76040 7.02047 0.028199 -0.013292 0.021179
10.67045 5.68881 13.78400 0.028688 0.005305 -0.014020
8.64416 3.89572 11.11596 -0.006873 0.006304 -0.002722
10.56074 3.84027 9.74976 -0.063055 -0.091805 -0.013642
8.64061 3.84027 5.64686 -0.033176 -0.007252 0.047413
11.58159 3.71696 14.63798 -0.005126 0.006457 -0.012474
8.60436 9.56900 12.63156 -0.004878 0.007921 -0.006463
10.56074 9.60067 8.39306 0.202016 -0.017139 0.074682
8.64061 9.60067 7.02047 0.008455 0.030271 0.074055
10.48329 9.53825 14.18654 -0.005722 -0.004536 0.004607
8.64038 7.66504 11.20258 0.003979 0.000038 -0.002814
10.56074 7.68054 9.74976 -0.610939 0.081614 0.197133
8.64061 7.68054 5.64686 0.009465 -0.008032 -0.088712
11.28478 7.53728 15.20126 0.006547 -0.002790 -0.010049
8.64673 13.34371 12.49622 -0.009369 0.002052 0.012252
10.56074 13.44094 8.39306 -0.173783 -0.008428 -0.076439
8.64061 13.44094 7.02047 -0.029934 0.081687 -0.103369
10.53151 13.53663 13.92071 -0.003430 0.000938 -0.006226
8.65467 11.44440 11.14447 0.006621 0.002499 0.006298
10.56074 11.52081 9.74976 -0.485489 0.051003 -0.180662
8.64061 11.52081 5.64686 -0.009266 0.003610 0.040857
11.24138 11.58523 15.16940 -0.001477 -0.005996 0.002547
12.48016 1.84164 12.60059 -0.011316 0.019949 -0.010981
14.40101 1.92013 8.39306 0.145500 0.019522 -0.070457
12.48088 1.92013 7.02047 0.029637 -0.000017 0.044954
14.40939 1.96351 13.97008 0.001711 -0.016626 0.015595
12.47838 0.16782 11.02591 -0.005371 -0.014642 -0.009464
14.40101 0.00000 9.74976 0.417016 0.098547 0.023983
12.48088 0.00000 5.64686 -0.005879 -0.003296 -0.034344
15.09796 0.01867 15.11955 0.023992 -0.003359 -0.018696
12.51219 5.53604 12.30668 -0.009809 0.018808 0.018720
14.40101 5.76040 8.39306 -0.048446 -0.020134 0.002837
12.48088 5.76040 7.02047 -0.011899 0.015081 -0.021758
14.27549 5.59331 13.86401 -0.016191 -0.001885 -0.005548
12.48110 3.63164 11.08816 0.004917 -0.045041 -0.017623
14.40101 3.84027 9.74976 0.052407 -0.129867 -0.015848
12.48088 3.84027 5.64686 -0.025416 0.021952 -0.028839
13.81710 3.79801 15.36942 0.004697 -0.002992 -0.009925
12.51310 8.20184 13.19461 -0.010330 0.000894 -0.011258
14.40101 9.60067 8.39306 -0.173164 -0.027419 0.049259
12.48088 9.60067 7.02047 -0.023708 -0.010667 -0.026804
14.49568 9.56079 14.20983 -0.001200 -0.009559 0.007771
12.48498 7.43378 11.01252 0.003348 0.005098 0.000213
14.40101 7.68054 9.74976 0.562404 0.093097 0.132375
12.48088 7.68054 5.64686 0.065281 -0.002035 0.066579
13.74134 7.53259 15.17118 0.011379 -0.000536 0.007390
12.46727 13.84025 12.55564 -0.006781 -0.010373 -0.015362
14.40101 13.44094 8.39306 0.183463 -0.002279 -0.119212
12.48088 13.44094 7.02047 0.022243 -0.010800 0.078794
14.40215 13.49086 13.90294 0.005580 -0.023208 -0.010204
12.48065 12.16582 10.85974 0.007467 0.006491 -0.008095
14.40101 11.52081 9.74976 0.451802 0.072024 -0.187326
12.48088 11.52081 5.64686 0.003163 -0.028557 -0.066043
13.69852 11.58833 15.21691 0.001786 -0.006977 -0.005432
12.49069 10.80335 12.91244 0.005158 -0.000274 0.036129
-----------------------------------------------------------------------------------
total drift: 0.022550 0.013173 0.022080
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7228262868 eV
energy without entropy= -640.7455067399 energy(sigma->0) = -640.73038644
d Force = 0.6673592E-05[-0.862E-05, 0.220E-04] d Energy = 0.5368660E-05 0.130E-05
d Force = 0.8653251E+00[ 0.865E+00, 0.865E+00] d Ewald = 0.8653254E+00-0.276E-06
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2503: real time 0.2502
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1951: real time 0.1950
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4487: real time 0.4536
LOOP+: cpu time 11.5523: real time 11.6286
----------------------------------------- Iteration 59( 1) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3126: real time 2.3256
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1161: real time 0.1230
MIXING: cpu time 0.0066: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6832: real time 2.7030
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1952100E-03 (-0.3553432E-01)
number of electron 526.0000025 magnetization
augmentation part -22.6596359 magnetization
free energy = -0.640723020349E+03 energy without entropy= -0.640744844069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2172
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6208: real time 2.6345
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1169: real time 0.1240
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9912: real time 3.0119
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.8533753E-03 (-0.1193651E-02)
number of electron 526.0000024 magnetization
augmentation part -22.6580732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9050
0.9050
free energy = -0.640723873724E+03 energy without entropy= -0.640746448543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6404: real time 2.6542
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1225
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.0106: real time 3.0308
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1501482E-04 (-0.6753152E-04)
number of electron 526.0000025 magnetization
augmentation part -22.6583311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0273
1.0273 1.0273
free energy = -0.640723888739E+03 energy without entropy= -0.640746132315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2175
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7846: real time 2.7979
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1240
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.1557: real time 3.1763
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1704662E-04 (-0.2428046E-04)
number of electron 526.0000024 magnetization
augmentation part -22.6583577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0300
1.2936 1.2936 0.5027
free energy = -0.640723905786E+03 energy without entropy= -0.640746496465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2172
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.4367: real time 2.4503
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1158: real time 0.1228
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 2.8073: real time 2.8278
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1935929E-04 (-0.2465675E-04)
number of electron 526.0000025 magnetization
augmentation part -22.6583111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1388
2.3462 1.0464 0.8592 0.3035
free energy = -0.640723886426E+03 energy without entropy= -0.640746206587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 6) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2180
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.0321: real time 2.0460
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.2794: real time 2.2936
eigenvalue-minimisations : 536
total energy-change (2. order) : 0.4519185E-05 (-0.8131468E-05)
number of electron 526.0000025 magnetization
augmentation part -22.6583111 magnetization
free energy = -0.640723881907E+03 energy without entropy= -0.640746105236E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5558 2 -88.2830 3 -87.9973 4 -88.6681 5 -88.5647
6 -88.2828 7 -88.3672 8 -88.9055 9 -88.8004 10 -88.2933
11 -87.9914 12 -88.7326 13 -88.3531 14 -88.2850 15 -88.3481
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21 -88.6532 22 -88.3512 23 -88.2947 24 -89.1512 25 -88.6175
26 -88.2981 27 -88.0003 28 -88.7000 29 -88.5007 30 -88.3503
31 -88.3375 32 -89.1369 33 -88.4892 34 -88.2636 35 -88.0043
36 -88.5102 37 -88.1904 38 -88.2992 39 -88.3062 40 -88.9353
41 -88.5050 42 -88.2842 43 -88.0249 44 -88.5204 45 -88.3692
46 -88.2747 47 -88.3165 48 -88.2239 49 -88.4900 50 -88.2867
51 -88.0281 52 -88.5412 53 -88.2657 54 -88.3200 55 -88.4236
56 -88.1317 57 -88.5222 58 -88.2748 59 -88.0171 60 -88.5235
61 -88.3923 62 -88.3343 63 -88.3389 64 -88.2384 65 -88.5109
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96 -88.9573 97 -88.4649 98 -88.2706 99 -88.0121 100 -88.5433
101 -88.1845 102 -88.3190 103 -88.3270 104 -88.4246 105 -88.2757
106 -88.3292 107 -88.0037 108 -88.6859 109 -88.2991 110 -88.3092
111 -88.3334 112 -88.1279 113 -89.3300 114 -88.3744 115 -88.0114
116 -89.4590 117 -88.4902 118 -88.4425 119 -88.3568 120 -88.9826
121 -88.6089 122 -88.3091 123 -88.0287 124 -88.7630 125 -88.8304
126 -88.4687 127 -88.3164 128 -88.9637 129-106.5366
E-fermi : 0.6426 XC(G=0): -5.7640 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.9982 2.00000
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236 -0.0765 2.00000
237 -0.0367 2.00002
238 -0.0086 2.00004
239 0.0263 2.00012
240 0.0545 2.00026
241 0.0630 2.00033
242 0.0747 2.00045
243 0.0993 2.00083
244 0.1208 2.00140
245 0.1386 2.00212
246 0.1740 2.00454
247 0.2123 2.00951
248 0.2421 2.01588
249 0.3699 2.06606
250 0.3740 2.06729
251 0.3840 2.06962
252 0.4051 2.07046
253 0.4144 2.06850
254 0.4425 2.05033
255 0.4963 1.94064
256 0.4973 1.93759
257 0.5071 1.90352
258 0.5113 1.88752
259 0.5233 1.83661
260 0.5346 1.78234
261 0.5449 1.72735
262 0.5640 1.61148
263 0.5767 1.52518
264 0.5975 1.37112
265 0.7794 0.09156
266 0.7911 0.05231
267 0.8546 -0.06060
268 0.9999 -0.02988
269 1.1340 -0.00280
270 1.1590 -0.00159
271 1.2902 -0.00005
272 1.2935 -0.00004
273 1.3501 -0.00001
274 1.3875 -0.00000
275 1.3939 -0.00000
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295 2.3421 -0.00000
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298 2.4815 -0.00000
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300 2.5841 -0.00000
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313 2.9421 -0.00000
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324 3.1860 -0.00000
325 3.2218 -0.00000
326 3.2366 -0.00000
327 3.2632 -0.00000
328 3.2996 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.560 -0.002 0.001 0.001 -0.004 0.001 0.002
26.560 37.066 -0.003 0.001 0.001 -0.005 0.001 0.003
-0.002 -0.003 4.269 -0.000 -0.000 7.960 -0.001 -0.000
0.001 0.001 -0.000 4.270 0.000 -0.001 7.961 0.000
0.001 0.001 -0.000 0.000 4.270 -0.000 0.000 7.961
-0.004 -0.005 7.960 -0.001 -0.000 14.852 -0.001 -0.001
0.001 0.001 -0.001 7.961 0.000 -0.001 14.854 0.001
0.002 0.003 -0.000 0.000 7.961 -0.001 0.001 14.854
total augmentation occupancy for first ion, spin component: 1
5.799 -2.224 0.051 0.002 0.069 -0.014 -0.008 -0.022
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0.051 -0.006 3.274 -0.106 0.006 -0.787 0.031 0.000
0.002 -0.015 -0.106 3.145 -0.028 0.031 -0.768 0.005
0.069 -0.064 0.006 -0.028 3.106 -0.000 0.005 -0.750
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1165: real time 0.1239
FORLOC: cpu time 0.2398: real time 0.2398
FORNL : cpu time 0.4140: real time 0.4165
STRESS: cpu time 1.2800: real time 1.2844
FORCOR: cpu time 0.4583: real time 0.4581
FORHAR: cpu time 0.2790: real time 0.2790
MIXING: cpu time 0.0085: real time 0.0085
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37491.33385 38836.84935-47996.27889 -8.12989 -114.39197 74.88168
Hartree 41090.40418 41740.15352-39880.85600 -6.02158 -68.29429 17.22209
E(xc) -1670.34164 -1671.82889 -1670.67288 -0.00883 -0.11767 -0.37398
Local -85131.31145-87220.49932 81324.77376 14.34220 182.22078 -100.12087
n-local 5046.55477 5148.39239 5019.50939 -0.02236 -2.57049 13.83504
augment -575.20415 -593.55589 -577.41901 0.01737 0.83827 -1.39904
Kinetic 3598.16587 3682.83773 3650.12508 -0.07897 1.55410 -4.46349
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.7467957 46.0006669 -7.1667655 0.0979392 -0.7612668 -0.4185756
in kB -8.7053165 14.9719005 -2.3325771 0.0318764 -0.2477705 -0.1362344
external PRESSURE = 1.3113357 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.328E-01 0.157E+01 0.318E+03 0.154E+00 -.161E+01 -.320E+03 -.126E+00 0.291E-01 0.169E+01 0.533E-02 0.442E-02 -.143E-02
-.531E+02 0.286E+02 -.347E+03 0.542E+02 -.291E+02 0.347E+03 -.118E+01 0.486E+00 -.335E-01 0.197E-02 0.473E-03 0.771E-03
-.546E+00 -.633E+02 -.143E+03 0.461E+00 0.650E+02 0.142E+03 0.685E-01 -.177E+01 0.136E+01 0.108E-02 -.279E-02 -.453E-03
-.994E+01 -.592E+01 0.162E+03 0.102E+02 0.584E+01 -.162E+03 -.550E-01 0.872E-01 -.304E+00 0.914E-02 -.837E-02 0.182E-02
-.160E+00 -.298E+01 0.247E+03 0.180E+00 0.301E+01 -.248E+03 0.270E-02 -.232E-01 0.882E+00 0.601E-03 -.170E-01 0.445E-02
-.325E+02 -.299E+02 -.253E+03 0.332E+02 0.311E+02 0.252E+03 -.635E+00 -.120E+01 0.967E+00 0.299E-02 -.206E-02 0.335E-03
-.242E+00 -.427E+02 0.595E+02 0.193E+00 0.425E+02 -.597E+02 0.537E-01 0.228E+00 0.193E+00 0.835E-03 -.530E-02 -.876E-03
-.227E+02 0.632E+01 0.803E+02 0.231E+02 -.577E+01 -.813E+02 0.550E-01 -.469E+00 0.882E+00 0.283E-02 -.759E-02 -.354E-02
-.154E+00 0.276E+00 0.320E+03 0.165E+00 -.243E+00 -.322E+03 -.972E-02 -.441E-01 0.224E+01 0.172E-02 -.168E-01 -.595E-03
-.648E+02 -.309E+02 -.386E+03 0.658E+02 0.310E+02 0.387E+03 -.916E+00 -.167E+00 -.791E+00 0.134E-02 -.165E-02 0.161E-02
-.570E+01 0.920E+01 -.473E+03 0.564E+01 -.656E+01 0.466E+03 0.629E-01 -.263E+01 0.747E+01 0.125E-02 -.681E-02 -.432E-02
-----------------------------------------------------------------------------------------------
0.126E+02 0.256E+01 -.753E+02 -.711E-13 0.249E-13 0.171E-11 -.126E+02 -.255E+01 0.755E+02 0.351E-03 -.822E-02 -.245E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92857 2.01053 12.50778 -0.003844 0.002100 0.001971
2.88020 1.92013 8.39306 -0.105547 0.003129 0.034652
0.96007 1.92013 7.02047 -0.019748 -0.008740 -0.119030
2.88355 1.94386 13.85392 0.001789 -0.005780 -0.001347
0.95350 0.00608 11.18566 0.009632 0.000259 -0.028216
2.88020 0.00000 9.74976 -0.466176 -0.001745 -0.020670
0.96007 0.00000 5.64686 0.062332 -0.002120 0.113157
2.00616 0.00098 14.78543 0.016285 0.001524 0.019492
0.93320 5.74796 12.58904 -0.007464 -0.006090 0.003243
2.88020 5.76040 8.39306 -0.045533 -0.024896 0.051602
0.96007 5.76040 7.02047 -0.021590 -0.032118 0.022182
2.94622 5.74602 13.87485 0.000967 -0.003368 0.005422
0.96010 3.89250 11.11584 -0.002992 -0.007401 0.005592
2.88020 3.84027 9.74976 -0.010316 0.010609 -0.051585
0.96007 3.84027 5.64686 0.058453 0.014003 0.059169
3.98814 3.83248 14.66139 0.009835 0.002372 -0.005555
0.96303 9.57453 12.59874 -0.001228 0.003158 0.007663
2.88020 9.60067 8.39306 -0.013905 0.013098 0.076011
0.96007 9.60067 7.02047 -0.037300 0.040169 0.079260
2.97852 9.60222 13.86382 -0.010736 -0.004965 0.005167
0.95256 7.66070 11.19289 0.003721 -0.002643 -0.003475
2.88020 7.68054 9.74976 -0.336189 0.018141 0.055858
0.96007 7.68054 5.64686 -0.012554 0.001688 -0.110460
4.03902 7.66368 14.58501 0.003801 0.006888 -0.000975
0.93913 13.35474 12.49209 0.010351 -0.002094 -0.007748
2.88020 13.44094 8.39306 -0.136699 0.016812 0.057699
0.96007 13.44094 7.02047 -0.049273 0.050248 -0.095595
2.87873 13.41718 13.85852 0.006921 -0.005469 -0.003026
0.94879 11.45814 11.13799 -0.005030 -0.010189 -0.008549
2.88020 11.52081 9.74976 -0.086269 -0.073812 0.003357
0.96007 11.52081 5.64686 0.039191 0.001299 0.016408
3.98970 11.52940 14.66217 0.004562 -0.004951 0.004476
4.81918 1.82435 12.47414 0.002669 -0.000723 0.007890
6.72047 1.92013 8.39306 0.117017 0.014759 0.006289
4.80034 1.92013 7.02047 0.009035 0.000512 -0.013595
6.70057 2.01170 13.88497 0.003654 0.005734 -0.003441
4.79769 -0.00383 11.04939 0.001564 0.002006 -0.008223
6.72047 0.00000 9.74976 0.370952 -0.034675 0.003034
4.80034 0.00000 5.64686 0.019115 -0.002271 -0.008620
7.66507 -0.00221 14.60600 0.011056 -0.004340 -0.001132
4.85684 5.73409 12.38448 0.002409 0.002647 -0.003440
6.72047 5.76040 8.39306 0.036097 -0.005484 0.013309
4.80034 5.76040 7.02047 0.003435 -0.014959 -0.072190
6.62538 5.73892 13.94440 -0.004458 0.004559 -0.006430
4.79953 3.76903 11.10903 -0.002937 0.005012 0.003582
6.72047 3.84027 9.74976 -0.009994 -0.001734 -0.015802
4.80034 3.84027 5.64686 0.015389 0.012636 0.006140
6.21768 3.83684 15.34449 0.000326 -0.009291 0.001364
4.86145 9.61772 12.36279 -0.002030 0.005290 -0.008372
6.72047 9.60067 8.39306 -0.000307 -0.007643 0.035757
4.80034 9.60067 7.02047 -0.000673 0.011307 -0.031849
6.60501 9.60926 13.94531 -0.001197 -0.009050 -0.001072
4.80500 7.67299 11.06689 -0.002039 -0.005468 -0.001499
6.72047 7.68054 9.74976 0.380371 0.031926 0.031422
4.80034 7.68054 5.64686 0.021107 -0.000567 0.123514
6.23728 7.67168 15.28737 0.003984 0.001883 -0.001287
4.82148 13.53170 12.47793 -0.001665 -0.007040 0.004142
6.72047 13.44094 8.39306 0.143979 0.004561 0.013931
4.80034 13.44094 7.02047 0.012045 -0.008598 0.004964
6.70414 13.34009 13.89005 -0.000438 -0.011337 0.001340
4.80096 11.59007 11.11107 0.002043 -0.004708 -0.005142
6.72047 11.52081 9.74976 0.108061 -0.063232 0.058068
4.80034 11.52081 5.64686 0.007324 -0.013473 -0.021643
6.21684 11.51656 15.35074 0.005385 0.007761 0.008418
8.64031 2.00795 12.49034 0.002574 -0.000556 0.000084
10.56074 1.92013 8.39306 -0.155601 -0.010166 -0.040685
8.64061 1.92013 7.02047 -0.026395 -0.004159 -0.110027
10.48735 1.77595 13.94461 0.004832 -0.019925 0.007294
8.64148 -0.00804 11.18606 -0.004219 0.007351 -0.003855
10.56074 0.00000 9.74976 -0.464343 0.066088 -0.015249
8.64061 0.00000 5.64686 -0.001892 0.002710 0.077329
9.87828 -0.03306 15.34597 -0.004258 -0.014882 -0.002989
8.60816 5.74588 12.59796 0.000601 0.000128 -0.005725
10.56074 5.76040 8.39306 0.057053 -0.028497 0.027639
8.64061 5.76040 7.02047 0.027941 -0.013027 0.021666
10.67208 5.68736 13.78298 -0.000250 0.004664 -0.007237
8.64316 3.89618 11.11476 0.005437 -0.008263 0.013038
10.56074 3.84027 9.74976 -0.064100 -0.093644 -0.013777
8.64061 3.84027 5.64686 -0.032047 -0.007695 0.047022
11.57992 3.71590 14.63935 0.000461 -0.008381 -0.015046
8.60395 9.56855 12.63035 0.000886 0.007409 -0.001383
10.56074 9.60067 8.39306 0.201309 -0.017207 0.074637
8.64061 9.60067 7.02047 0.008273 0.029937 0.073480
10.48201 9.53407 14.18816 -0.001078 -0.000681 0.003704
8.64052 7.66397 11.20244 0.001277 -0.000146 -0.000828
10.56074 7.68054 9.74976 -0.604637 0.078771 0.203276
8.64061 7.68054 5.64686 0.009051 -0.008542 -0.088733
11.28318 7.53273 15.20459 0.020054 0.007286 -0.008057
8.64608 13.34369 12.49968 -0.004835 -0.003055 -0.002936
10.56074 13.44094 8.39306 -0.172296 -0.008214 -0.076851
8.64061 13.44094 7.02047 -0.029897 0.082615 -0.102989
10.53198 13.53474 13.92230 0.008529 0.002767 -0.013427
8.65497 11.44570 11.14529 0.003130 -0.001896 0.004162
10.56074 11.52081 9.74976 -0.493017 0.048705 -0.181762
8.64061 11.52081 5.64686 -0.008554 0.003182 0.041465
11.24301 11.58194 15.16839 -0.014636 -0.005769 0.008990
12.48033 1.83962 12.59998 -0.015195 -0.004803 0.005774
14.40101 1.92013 8.39306 0.145801 0.020653 -0.070228
12.48088 1.92013 7.02047 0.030585 -0.001518 0.047165
14.41078 1.96116 13.97032 -0.012833 -0.003476 0.001008
12.47846 0.16371 11.02522 -0.004939 -0.000135 0.007244
14.40101 0.00000 9.74976 0.427304 0.094870 0.025163
12.48088 0.00000 5.64686 -0.006563 -0.002895 -0.036519
15.10640 0.01604 15.10945 0.014742 -0.014907 -0.018834
12.51263 5.53370 12.30879 -0.003844 -0.023712 -0.036609
14.40101 5.76040 8.39306 -0.050947 -0.019325 0.003146
12.48088 5.76040 7.02047 -0.012058 0.012961 -0.021295
14.27578 5.59085 13.86428 -0.005321 -0.002119 0.001009
12.48165 3.62594 11.08666 -0.000844 0.017580 0.008094
14.40101 3.84027 9.74976 0.059304 -0.131537 -0.020012
12.48088 3.84027 5.64686 -0.026378 0.021828 -0.030600
13.81674 3.79530 15.36844 0.001039 -0.002060 -0.005819
12.51339 8.19614 13.19818 -0.008881 0.000696 -0.013195
14.40101 9.60067 8.39306 -0.172054 -0.027663 0.049548
12.48088 9.60067 7.02047 -0.024216 -0.008195 -0.025712
14.49838 9.55606 14.21263 -0.010579 -0.007610 -0.001657
12.48502 7.43166 11.01380 0.003467 0.004421 -0.000563
14.40101 7.68054 9.74976 0.556204 0.090364 0.139097
12.48088 7.68054 5.64686 0.065629 -0.002411 0.067021
13.74339 7.52816 15.17476 -0.003001 0.003601 0.006931
12.46805 13.83494 12.55326 -0.015523 -0.004637 0.006199
14.40101 13.44094 8.39306 0.182255 -0.002865 -0.118941
12.48088 13.44094 7.02047 0.022865 -0.008716 0.080173
14.40199 13.48512 13.90312 -0.006171 -0.023967 -0.000553
12.48083 12.16124 10.85979 0.004886 -0.006994 0.014921
14.40101 11.52081 9.74976 0.465551 0.068849 -0.188002
12.48088 11.52081 5.64686 0.002750 -0.027851 -0.067110
13.69870 11.58287 15.21948 0.008729 0.004909 -0.009084
12.49130 10.79724 12.91474 0.012152 0.004640 0.004433
-----------------------------------------------------------------------------------
total drift: 0.024905 -0.000316 0.020523
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7238819071 eV
energy without entropy= -640.7461052356 energy(sigma->0) = -640.73128968
d Force = 0.1046812E-02[ 0.220E-03, 0.187E-02] d Energy = 0.1055620E-02-0.881E-05
d Force = 0.7641724E+01[ 0.764E+01, 0.764E+01] d Ewald = 0.7641720E+01 0.443E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2498: real time 0.2497
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001056 1 .order -0.001047 -0.001874 -0.000220
(g-gl).g = 0.872E-03 g.g = 0.830E-03 gl.gl = 0.992E-03
g(Force) = 0.830E-03 g(Stress)= 0.000E+00 ortho =-0.361E-04
gamma = 0.87876
trial = 2.34603
opt step = 2.65788 (harmonic = 2.65788) maximal distance =0.00986980
next E = -640.723888 (d E = -0.00106)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1955: real time 0.1954
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4443: real time 0.4497
LOOP+: cpu time 20.6717: real time 20.8070
----------------------------------------- Iteration 60( 1) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3332: real time 2.3459
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1160: real time 0.1232
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7036: real time 2.7233
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1319736E-04 (-0.6226669E-03)
number of electron 526.0000022 magnetization
augmentation part -22.6583955 magnetization
free energy = -0.640723873229E+03 energy without entropy= -0.640746091901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6384: real time 2.6514
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1160: real time 0.1229
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0080: real time 3.0279
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1744807E-04 (-0.2287881E-04)
number of electron 526.0000022 magnetization
augmentation part -22.6582229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8864
0.8864
free energy = -0.640723890677E+03 energy without entropy= -0.640746216597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.8329: real time 1.8473
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.0796: real time 2.0944
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2518456E-05 (-0.3894467E-05)
number of electron 526.0000022 magnetization
augmentation part -22.6582229 magnetization
free energy = -0.640723893195E+03 energy without entropy= -0.640746154622E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5552 2 -88.2831 3 -87.9970 4 -88.6672 5 -88.5641
6 -88.2825 7 -88.3662 8 -88.9029 9 -88.8001 10 -88.2934
11 -87.9916 12 -88.7322 13 -88.3527 14 -88.2851 15 -88.3482
16 -89.1098 17 -89.0299 18 -88.2988 19 -88.0161 20 -88.7455
21 -88.6530 22 -88.3513 23 -88.2951 24 -89.1510 25 -88.6176
26 -88.2982 27 -88.0000 28 -88.7001 29 -88.5002 30 -88.3503
31 -88.3377 32 -89.1364 33 -88.4891 34 -88.2640 35 -88.0050
36 -88.5099 37 -88.1905 38 -88.2992 39 -88.3078 40 -88.9353
41 -88.5049 42 -88.2845 43 -88.0252 44 -88.5204 45 -88.3694
46 -88.2752 47 -88.3171 48 -88.2237 49 -88.4898 50 -88.2872
51 -88.0285 52 -88.5411 53 -88.2657 54 -88.3202 55 -88.4241
56 -88.1314 57 -88.5222 58 -88.2753 59 -88.0178 60 -88.5236
61 -88.3920 62 -88.3343 63 -88.3396 64 -88.2382 65 -88.5105
66 -88.2775 67 -87.9772 68 -88.5979 69 -88.5663 70 -88.3229
71 -88.3369 72 -88.2184 73 -88.6588 74 -88.3170 75 -87.9948
76 -88.7175 77 -88.3523 78 -88.3167 79 -88.3330 80 -88.9730
81 -88.8434 82 -88.3700 83 -88.0303 84 -89.4462 85 -88.5757
86 -88.4403 87 -88.3062 88 -89.0585 89 -88.5397 90 -88.3183
91 -87.9925 92 -88.7149 93 -88.4640 94 -88.4500 95 -88.3606
96 -88.9575 97 -88.4648 98 -88.2700 99 -88.0110 100 -88.5440
101 -88.1841 102 -88.3186 103 -88.3246 104 -88.4258 105 -88.2754
106 -88.3293 107 -88.0038 108 -88.6858 109 -88.2992 110 -88.3091
111 -88.3320 112 -88.1278 113 -89.3298 114 -88.3746 115 -88.0118
116 -89.4589 117 -88.4896 118 -88.4424 119 -88.3581 120 -88.9828
121 -88.6084 122 -88.3086 123 -88.0279 124 -88.7639 125 -88.8301
126 -88.4685 127 -88.3160 128 -88.9645 129-106.5366
E-fermi : 0.6425 XC(G=0): -5.7639 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0226 2.00000
2 -20.9981 2.00000
3 -20.9941 2.00000
4 -20.9620 2.00000
5 -20.9553 2.00000
6 -11.7264 2.00000
7 -11.0625 2.00000
8 -10.8648 2.00000
9 -10.7575 2.00000
10 -10.4897 2.00000
11 -10.4831 2.00000
12 -10.4272 2.00000
13 -10.3214 2.00000
14 -10.0412 2.00000
15 -10.0259 2.00000
16 -9.9926 2.00000
17 -9.9389 2.00000
18 -9.8771 2.00000
19 -9.7458 2.00000
20 -9.5796 2.00000
21 -9.5559 2.00000
22 -9.3916 2.00000
23 -9.3685 2.00000
24 -9.3361 2.00000
25 -9.2951 2.00000
26 -9.2089 2.00000
27 -9.1792 2.00000
28 -9.0060 2.00000
29 -9.0035 2.00000
30 -8.9905 2.00000
31 -8.9173 2.00000
32 -8.8894 2.00000
33 -8.8547 2.00000
34 -8.8051 2.00000
35 -8.7666 2.00000
36 -8.7061 2.00000
37 -8.6645 2.00000
38 -8.6481 2.00000
39 -8.5855 2.00000
40 -8.5303 2.00000
41 -8.4657 2.00000
42 -8.4379 2.00000
43 -8.4365 2.00000
44 -8.4214 2.00000
45 -8.3554 2.00000
46 -8.3371 2.00000
47 -8.2879 2.00000
48 -8.2223 2.00000
49 -8.2071 2.00000
50 -8.2058 2.00000
51 -8.1600 2.00000
52 -8.1282 2.00000
53 -7.9296 2.00000
54 -7.8995 2.00000
55 -7.8057 2.00000
56 -7.8013 2.00000
57 -7.7391 2.00000
58 -7.6982 2.00000
59 -7.5929 2.00000
60 -7.4926 2.00000
61 -7.3313 2.00000
62 -7.2909 2.00000
63 -7.2436 2.00000
64 -7.2173 2.00000
65 -7.1204 2.00000
66 -7.0688 2.00000
67 -7.0470 2.00000
68 -6.9619 2.00000
69 -6.8390 2.00000
70 -6.7984 2.00000
71 -6.6194 2.00000
72 -6.6014 2.00000
73 -6.5774 2.00000
74 -6.4717 2.00000
75 -6.3969 2.00000
76 -6.2871 2.00000
77 -6.2584 2.00000
78 -6.1970 2.00000
79 -6.1556 2.00000
80 -6.1474 2.00000
81 -6.1281 2.00000
82 -6.0313 2.00000
83 -5.9249 2.00000
84 -5.9214 2.00000
85 -5.8822 2.00000
86 -5.7868 2.00000
87 -5.7468 2.00000
88 -5.7271 2.00000
89 -5.7108 2.00000
90 -5.7039 2.00000
91 -5.6838 2.00000
92 -5.6396 2.00000
93 -5.6054 2.00000
94 -5.5611 2.00000
95 -5.5457 2.00000
96 -5.5210 2.00000
97 -5.5090 2.00000
98 -5.4429 2.00000
99 -5.3787 2.00000
100 -5.2972 2.00000
101 -5.2589 2.00000
102 -5.2496 2.00000
103 -5.2276 2.00000
104 -5.0912 2.00000
105 -4.9902 2.00000
106 -4.9163 2.00000
107 -4.7789 2.00000
108 -4.6249 2.00000
109 -4.5138 2.00000
110 -4.5029 2.00000
111 -4.4775 2.00000
112 -4.3916 2.00000
113 -4.3787 2.00000
114 -4.3413 2.00000
115 -4.3175 2.00000
116 -4.2532 2.00000
117 -4.2103 2.00000
118 -4.1932 2.00000
119 -4.0221 2.00000
120 -4.0046 2.00000
121 -3.9195 2.00000
122 -3.8443 2.00000
123 -3.8107 2.00000
124 -3.6917 2.00000
125 -3.5400 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1165: real time 0.1239
FORLOC: cpu time 0.2395: real time 0.2394
FORNL : cpu time 0.4207: real time 0.4235
STRESS: cpu time 1.2811: real time 1.2849
FORCOR: cpu time 0.4577: real time 0.4576
FORHAR: cpu time 0.2786: real time 0.2785
MIXING: cpu time 0.0073: real time 0.0073
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37490.42780 38835.80467-47995.34425 -8.15286 -114.38424 74.88085
Hartree 41089.40561 41738.91075-39879.81977 -6.02118 -68.28350 17.26290
E(xc) -1670.33997 -1671.82687 -1670.67112 -0.00852 -0.11758 -0.37371
Local -85129.39721-87218.19894 81322.79421 14.36514 182.20696 -100.16649
n-local 5046.55104 5148.38847 5019.50417 -0.02988 -2.57713 13.83092
augment -575.20146 -593.55190 -577.41615 0.01795 0.83698 -1.39814
Kinetic 3598.16548 3682.82433 3650.11763 -0.07585 1.57572 -4.46934
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.7369387 46.0022848 -7.1835097 0.0947981 -0.7427757 -0.4330087
in kB -8.7021083 14.9724271 -2.3380268 0.0308541 -0.2417522 -0.1409319
external PRESSURE = 1.3107640 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
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length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.126E+02 0.256E+01 -.755E+02 0.504E-12 -.352E-12 0.171E-11 -.126E+02 -.256E+01 0.756E+02 0.797E-02 0.807E-02 -.226E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92868 2.01028 12.50768 -0.003365 0.004236 0.002822
2.88020 1.92013 8.39306 -0.104422 0.002943 0.034783
0.96007 1.92013 7.02047 -0.019432 -0.007966 -0.119675
2.88366 1.94366 13.85389 0.000154 -0.006174 -0.001394
0.95347 0.00583 11.18591 0.010196 0.000248 -0.030995
2.88020 0.00000 9.74976 -0.467729 -0.002185 -0.019988
0.96007 0.00000 5.64686 0.062907 -0.002277 0.113786
2.00732 0.00060 14.78612 0.015836 0.004775 0.020221
0.93337 5.74779 12.58923 -0.007909 -0.005636 0.002358
2.88020 5.76040 8.39306 -0.045156 -0.025050 0.051731
0.96007 5.76040 7.02047 -0.021444 -0.031932 0.022289
2.94647 5.74584 13.87496 -0.001360 -0.003948 0.005026
0.96019 3.89250 11.11574 -0.004227 -0.009015 0.007615
2.88020 3.84027 9.74976 -0.009955 0.010520 -0.052509
0.96007 3.84027 5.64686 0.058677 0.013968 0.059269
3.98818 3.83224 14.66151 0.010004 0.002111 -0.005511
0.96317 9.57430 12.59862 -0.001996 0.004713 0.008810
2.88020 9.60067 8.39306 -0.013793 0.013010 0.076173
0.96007 9.60067 7.02047 -0.037225 0.039793 0.079346
2.97860 9.60210 13.86382 -0.011796 -0.005701 0.005881
0.95254 7.66053 11.19290 0.004295 -0.003763 -0.003610
2.88020 7.68054 9.74976 -0.336858 0.017858 0.055824
0.96007 7.68054 5.64686 -0.012621 0.001443 -0.110821
4.03896 7.66349 14.58518 0.004702 0.008177 -0.000709
0.93913 13.35465 12.49241 0.011107 -0.002288 -0.008872
2.88020 13.44094 8.39306 -0.135575 0.016743 0.057750
0.96007 13.44094 7.02047 -0.049055 0.049312 -0.096023
2.87870 13.41699 13.85866 0.008367 -0.007311 -0.004049
0.94883 11.45822 11.13816 -0.005476 -0.011752 -0.009906
2.88020 11.52081 9.74976 -0.087014 -0.073874 0.003700
0.96007 11.52081 5.64686 0.039347 0.000970 0.016422
3.98957 11.52927 14.66241 0.004763 -0.005559 0.004141
4.81910 1.82426 12.47395 0.003518 0.000121 0.008946
6.72047 1.92013 8.39306 0.116430 0.014703 0.006587
4.80034 1.92013 7.02047 0.009170 -0.000292 -0.012843
6.70033 2.01161 13.88503 0.004601 0.007018 -0.004409
4.79766 -0.00397 11.04941 0.001997 0.002229 -0.009292
6.72047 0.00000 9.74976 0.372005 -0.035082 0.004221
4.80034 0.00000 5.64686 0.019170 -0.002432 -0.009460
7.66495 -0.00222 14.60573 0.012732 -0.005033 0.000623
4.85677 5.73417 12.38440 0.003666 0.002363 -0.003355
6.72047 5.76040 8.39306 0.035979 -0.005609 0.013582
4.80034 5.76040 7.02047 0.003458 -0.015583 -0.071607
6.62531 5.73884 13.94443 -0.004917 0.004650 -0.007357
4.79952 3.76905 11.10900 -0.003039 0.004774 0.003902
6.72047 3.84027 9.74976 -0.011093 -0.001855 -0.016953
4.80034 3.84027 5.64686 0.015448 0.012286 0.005405
6.21768 3.83692 15.34454 0.000674 -0.011013 0.001621
4.86135 9.61760 12.36296 -0.001732 0.006788 -0.011063
6.72047 9.60067 8.39306 0.000034 -0.007889 0.036149
4.80034 9.60067 7.02047 -0.000601 0.011564 -0.031231
6.60501 9.60906 13.94514 -0.000930 -0.010139 0.000368
4.80501 7.67306 11.06681 -0.002083 -0.006067 -0.000883
6.72047 7.68054 9.74976 0.380632 0.031753 0.031317
4.80034 7.68054 5.64686 0.021139 -0.000803 0.122970
6.23731 7.67149 15.28745 0.003893 0.003172 -0.001812
4.82139 13.53167 12.47796 -0.001639 -0.008124 0.004171
6.72047 13.44094 8.39306 0.143567 0.004359 0.014194
4.80034 13.44094 7.02047 0.012219 -0.008006 0.005655
6.70396 13.34005 13.89014 -0.001021 -0.012276 0.002383
4.80095 11.59005 11.11107 0.002217 -0.005975 -0.004150
6.72047 11.52081 9.74976 0.108562 -0.063163 0.058615
4.80034 11.52081 5.64686 0.007409 -0.013273 -0.022338
6.21673 11.51620 15.35060 0.006194 0.009380 0.008780
8.64030 2.00791 12.49040 0.001261 0.000343 -0.000438
10.56074 1.92013 8.39306 -0.157313 -0.010480 -0.041080
8.64061 1.92013 7.02047 -0.026706 -0.004335 -0.109858
10.48716 1.77567 13.94481 0.007823 -0.017966 0.005811
8.64164 -0.00819 11.18623 -0.006298 0.007822 -0.004389
10.56074 0.00000 9.74976 -0.463773 0.065550 -0.015593
8.64061 0.00000 5.64686 -0.002427 0.002428 0.077148
9.87827 -0.03326 15.34615 -0.005783 -0.015366 -0.003198
8.60805 5.74570 12.59803 0.002580 0.001372 -0.005785
10.56074 5.76040 8.39306 0.056771 -0.029093 0.027571
8.64061 5.76040 7.02047 0.027757 -0.012869 0.022325
10.67230 5.68717 13.78284 -0.004401 0.004738 -0.006205
8.64303 3.89624 11.11460 0.007016 -0.010615 0.015257
10.56074 3.84027 9.74976 -0.063769 -0.093556 -0.013720
8.64061 3.84027 5.64686 -0.032212 -0.007870 0.046696
11.57969 3.71576 14.63953 0.001355 -0.010446 -0.015469
8.60390 9.56849 12.63019 0.001931 0.007323 -0.000797
10.56074 9.60067 8.39306 0.200856 -0.017169 0.074786
8.64061 9.60067 7.02047 0.008114 0.030222 0.074223
10.48184 9.53352 14.18837 -0.000442 -0.000290 0.003522
8.64054 7.66383 11.20242 0.000674 -0.000417 -0.000427
10.56074 7.68054 9.74976 -0.603310 0.078507 0.204112
8.64061 7.68054 5.64686 0.009410 -0.008714 -0.089382
11.28296 7.53213 15.20504 0.022247 0.008814 -0.007813
8.64600 13.34369 12.50014 -0.004181 -0.003881 -0.005163
10.56074 13.44094 8.39306 -0.173429 -0.007837 -0.077119
8.64061 13.44094 7.02047 -0.030127 0.082093 -0.102493
10.53204 13.53448 13.92251 0.010473 0.003096 -0.014367
8.65502 11.44587 11.14540 0.002545 -0.002364 0.003870
10.56074 11.52081 9.74976 -0.493681 0.048178 -0.181882
8.64061 11.52081 5.64686 -0.008577 0.002939 0.040815
11.24322 11.58150 15.16825 -0.016538 -0.005759 0.009748
12.48035 1.83936 12.59989 -0.015524 -0.008093 0.008597
14.40101 1.92013 8.39306 0.146976 0.020263 -0.070737
12.48088 1.92013 7.02047 0.030479 -0.001188 0.045627
14.41097 1.96084 13.97035 -0.014969 -0.001768 -0.000946
12.47847 0.16316 11.02513 -0.004788 0.001786 0.009203
14.40101 0.00000 9.74976 0.428306 0.094444 0.025399
12.48088 0.00000 5.64686 -0.006526 -0.003173 -0.034824
15.10753 0.01569 15.10810 0.013169 -0.016376 -0.018222
12.51269 5.53339 12.30908 -0.002875 -0.029777 -0.044293
14.40101 5.76040 8.39306 -0.050887 -0.019994 0.003032
12.48088 5.76040 7.02047 -0.012135 0.015122 -0.021532
14.27582 5.59052 13.86431 -0.003790 -0.001993 0.002004
12.48172 3.62518 11.08646 -0.001578 0.026329 0.011460
14.40101 3.84027 9.74976 0.060167 -0.131356 -0.020544
12.48088 3.84027 5.64686 -0.026297 0.022507 -0.029493
13.81669 3.79494 15.36831 0.000469 -0.001681 -0.005317
12.51343 8.19538 13.19866 -0.008666 0.000872 -0.012964
14.40101 9.60067 8.39306 -0.171931 -0.027458 0.049563
12.48088 9.60067 7.02047 -0.024332 -0.009522 -0.025427
14.49874 9.55544 14.21300 -0.011759 -0.007153 -0.003415
12.48503 7.43137 11.01397 0.003440 0.004467 -0.000677
14.40101 7.68054 9.74976 0.555252 0.090085 0.140039
12.48088 7.68054 5.64686 0.065760 -0.002492 0.066513
13.74366 7.52757 15.17524 -0.005423 0.004286 0.006680
12.46815 13.83423 12.55294 -0.016584 -0.003387 0.009730
14.40101 13.44094 8.39306 0.182707 -0.002496 -0.119340
12.48088 13.44094 7.02047 0.022760 -0.010282 0.079211
14.40197 13.48436 13.90314 -0.008189 -0.023238 0.000765
12.48085 12.16063 10.85979 0.004658 -0.008841 0.018105
14.40101 11.52081 9.74976 0.467515 0.068170 -0.188019
12.48088 11.52081 5.64686 0.002703 -0.028617 -0.066716
13.69872 11.58215 15.21982 0.009763 0.006819 -0.009552
12.49138 10.79643 12.91505 0.012675 0.010403 -0.001232
-----------------------------------------------------------------------------------
total drift: 0.023010 0.015476 0.018713
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7238931954 eV
energy without entropy= -640.7461546217 energy(sigma->0) = -640.73131367
d Force = 0.9601440E-05[-0.100E-04, 0.292E-04] d Energy = 0.1128835E-04-0.169E-05
d Force = 0.1016092E+01[ 0.102E+01, 0.102E+01] d Ewald = 0.1016092E+01 0.101E-07
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2496: real time 0.2496
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1951: real time 0.1951
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4501: real time 0.4559
LOOP+: cpu time 11.5460: real time 11.6197
----------------------------------------- Iteration 61( 1) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2178
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.2967: real time 2.3103
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1233
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6676: real time 2.6881
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5300227E-03 (-0.2802727E-01)
number of electron 526.0000006 magnetization
augmentation part -22.6585131 magnetization
free energy = -0.640724420700E+03 energy without entropy= -0.640746269657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5840: real time 2.5970
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1237
MIXING: cpu time 0.0071: real time 0.0070
--------------------------------------------
LOOP: cpu time 2.9542: real time 2.9745
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.5646925E-03 (-0.9957743E-03)
number of electron 526.0000006 magnetization
augmentation part -22.6577321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9084
0.9084
free energy = -0.640724985392E+03 energy without entropy= -0.640747761887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 2.5975: real time 2.6111
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1228
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 2.9682: real time 2.9885
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2994412E-04 (-0.7395094E-04)
number of electron 526.0000006 magnetization
augmentation part -22.6579089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9742
0.9742 0.9742
free energy = -0.640725015336E+03 energy without entropy= -0.640747243533E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7654: real time 2.7785
DOS: cpu time 0.0005: real time 0.0006
CHARGE: cpu time 0.1161: real time 0.1235
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.1362: real time 3.1566
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1836447E-04 (-0.3227275E-04)
number of electron 526.0000006 magnetization
augmentation part -22.6579495 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9534
1.3087 1.1401 0.4113
free energy = -0.640725033701E+03 energy without entropy= -0.640747712988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 5) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2179
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.4438: real time 2.4580
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1235
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 2.8154: real time 2.8369
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.2800145E-04 (-0.2291497E-04)
number of electron 526.0000006 magnetization
augmentation part -22.6579043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1156
2.2684 1.0745 0.8244 0.2953
free energy = -0.640725005699E+03 energy without entropy= -0.640747465247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 6) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.0826: real time 2.0973
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.3296: real time 2.3443
eigenvalue-minimisations : 560
total energy-change (2. order) : 0.6327318E-06 (-0.7112616E-05)
number of electron 526.0000006 magnetization
augmentation part -22.6579043 magnetization
free energy = -0.640725005067E+03 energy without entropy= -0.640747285128E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
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121 -88.6089 122 -88.3087 123 -88.0281 124 -88.7670 125 -88.8290
126 -88.4682 127 -88.3160 128 -88.9663 129-106.5372
E-fermi : 0.6427 XC(G=0): -5.7641 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
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238 -0.0083 2.00004
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240 0.0546 2.00026
241 0.0632 2.00033
242 0.0753 2.00045
243 0.0993 2.00083
244 0.1209 2.00140
245 0.1391 2.00214
246 0.1746 2.00458
247 0.2133 2.00967
248 0.2434 2.01618
249 0.3706 2.06623
250 0.3739 2.06722
251 0.3836 2.06952
252 0.4049 2.07050
253 0.4145 2.06850
254 0.4421 2.05090
255 0.4964 1.94086
256 0.4974 1.93748
257 0.5073 1.90336
258 0.5113 1.88780
259 0.5236 1.83608
260 0.5348 1.78232
261 0.5453 1.72565
262 0.5641 1.61155
263 0.5769 1.52515
264 0.5976 1.37116
265 0.7790 0.09350
266 0.7918 0.05037
267 0.8529 -0.05931
268 0.9982 -0.03061
269 1.1365 -0.00266
270 1.1613 -0.00151
271 1.2901 -0.00005
272 1.2933 -0.00004
273 1.3501 -0.00001
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324 3.1860 -0.00000
325 3.2222 -0.00000
326 3.2363 -0.00000
327 3.2635 -0.00000
328 3.2995 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.034 26.560 -0.002 0.001 0.001 -0.004 0.001 0.002
26.560 37.066 -0.003 0.001 0.001 -0.005 0.001 0.003
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0.001 0.001 -0.000 0.000 4.270 -0.000 0.000 7.961
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0.001 0.001 -0.001 7.961 0.000 -0.001 14.854 0.001
0.002 0.003 -0.000 0.000 7.961 -0.000 0.001 14.854
total augmentation occupancy for first ion, spin component: 1
5.793 -2.221 0.053 0.001 0.069 -0.014 -0.007 -0.022
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1160: real time 0.1231
FORLOC: cpu time 0.2398: real time 0.2398
FORNL : cpu time 0.4150: real time 0.4172
STRESS: cpu time 1.2815: real time 1.2861
FORCOR: cpu time 0.4584: real time 0.4583
FORHAR: cpu time 0.2787: real time 0.2786
MIXING: cpu time 0.0086: real time 0.0086
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37486.10523 38830.59245-47990.50451 -8.08111 -114.74797 74.61731
Hartree 41085.50096 41734.16577-39875.57602 -6.02907 -68.39415 17.21274
E(xc) -1670.33340 -1671.82345 -1670.66441 -0.00885 -0.11595 -0.36884
Local -85121.15939-87208.25434 81313.73567 14.29306 182.71985 -99.89777
n-local 5046.48983 5148.38072 5019.47806 -0.02845 -2.66238 13.75546
augment -575.19135 -593.54393 -577.40947 0.01786 0.83949 -1.39810
Kinetic 3598.20411 3682.80887 3650.03496 -0.06243 1.74914 -4.47998
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.7322297 45.9778861 -7.2539395 0.1010082 -0.6119642 -0.5591839
in kB -8.7005757 14.9644860 -2.3609497 0.0328753 -0.1991768 -0.1819983
external PRESSURE = 1.3009869 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.765E+01 -.103E+02 -.137E+03 0.729E+01 0.111E+02 0.137E+03 0.359E+00 -.795E+00 0.221E+00 0.152E-02 0.244E-02 -.188E-02
-.108E+01 -.975E+00 0.148E+03 0.101E+01 0.102E+01 -.148E+03 -.507E-01 -.459E-01 -.332E+00 0.119E-01 0.198E-02 -.488E-02
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-.988E+01 -.590E+01 0.162E+03 0.101E+02 0.583E+01 -.161E+03 -.543E-01 0.764E-01 -.304E+00 0.523E-02 -.104E-01 0.401E-02
-.144E+00 -.297E+01 0.247E+03 0.170E+00 0.301E+01 -.247E+03 0.217E-02 -.229E-01 0.883E+00 -.449E-02 -.197E-01 0.407E-02
-.325E+02 -.302E+02 -.253E+03 0.332E+02 0.314E+02 0.252E+03 -.635E+00 -.115E+01 0.962E+00 0.792E-03 -.337E-02 0.186E-02
-.129E+00 -.426E+02 0.594E+02 0.854E-01 0.424E+02 -.596E+02 0.390E-01 0.204E+00 0.194E+00 -.143E-02 -.684E-02 0.148E-03
-.227E+02 0.622E+01 0.803E+02 0.231E+02 -.567E+01 -.814E+02 0.715E-01 -.470E+00 0.871E+00 0.960E-03 -.969E-02 -.200E-02
-.143E+00 0.268E+00 0.320E+03 0.158E+00 -.233E+00 -.322E+03 -.100E-01 -.435E-01 0.224E+01 -.326E-02 -.194E-01 -.871E-03
-.647E+02 -.310E+02 -.386E+03 0.657E+02 0.311E+02 0.387E+03 -.924E+00 -.172E+00 -.783E+00 0.164E-02 -.171E-02 0.118E-02
-.557E+01 0.934E+01 -.474E+03 0.551E+01 -.673E+01 0.466E+03 0.614E-01 -.261E+01 0.746E+01 0.861E-03 -.594E-02 -.878E-02
-----------------------------------------------------------------------------------------------
0.127E+02 0.259E+01 -.754E+02 -.377E-12 -.142E-12 -.102E-11 -.126E+02 -.259E+01 0.757E+02 -.291E-03 -.502E-02 -.277E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92901 2.00901 12.50730 -0.000723 -0.007272 0.005065
2.88020 1.92013 8.39306 -0.105584 0.003213 0.034138
0.96007 1.92013 7.02047 -0.019870 -0.009416 -0.118075
2.88439 1.94157 13.85357 -0.006155 0.003189 0.000523
0.95439 0.00417 11.18413 0.001733 0.005206 -0.010011
2.88020 0.00000 9.74976 -0.463604 -0.004653 -0.029598
0.96007 0.00000 5.64686 0.062323 -0.002261 0.111869
2.01699 -0.00145 14.79310 0.018908 0.003163 0.023751
0.93362 5.74600 12.59082 -0.000942 0.001137 -0.004247
2.88020 5.76040 8.39306 -0.045609 -0.025105 0.051757
0.96007 5.76040 7.02047 -0.021589 -0.032131 0.022452
2.94802 5.74423 13.87629 -0.011480 0.004935 -0.002415
0.96036 3.89149 11.11594 -0.006982 -0.005934 0.009674
2.88020 3.84027 9.74976 -0.011226 0.010778 -0.052810
0.96007 3.84027 5.64686 0.058261 0.013758 0.058884
3.98959 3.83087 14.66171 0.002463 -0.009988 -0.007922
0.96392 9.57330 12.59884 -0.013733 -0.003439 0.003988
2.88020 9.60067 8.39306 -0.014618 0.013686 0.076038
0.96007 9.60067 7.02047 -0.037527 0.040485 0.079045
2.97775 9.60064 13.86447 0.000509 0.001750 0.007555
0.95290 7.65899 11.19262 0.001976 -0.003612 0.007711
2.88020 7.68054 9.74976 -0.338831 0.015375 0.051344
0.96007 7.68054 5.64686 -0.012178 0.001024 -0.110591
4.03903 7.66314 14.58628 0.005688 0.000239 -0.001172
0.94037 13.35374 12.49358 0.002558 -0.003131 -0.018562
2.88020 13.44094 8.39306 -0.136206 0.016132 0.056630
0.96007 13.44094 7.02047 -0.049769 0.050782 -0.094478
2.87948 13.41488 13.85912 0.004341 -0.003291 0.000883
0.94845 11.45740 11.13820 0.001048 -0.009720 -0.005394
2.88020 11.52081 9.74976 -0.089817 -0.076264 0.003354
0.96007 11.52081 5.64686 0.039352 0.000951 0.016676
3.98922 11.52779 14.66449 0.004972 -0.013281 -0.000379
4.81892 1.82364 12.47365 0.005062 0.001339 0.000138
6.72047 1.92013 8.39306 0.116621 0.014306 0.006703
4.80034 1.92013 7.02047 0.009379 0.001420 -0.013135
6.69924 2.01183 13.88489 0.018505 -0.001801 -0.005339
4.79767 -0.00463 11.04849 0.002022 -0.001895 0.006962
6.72047 0.00000 9.74976 0.377820 -0.036066 0.004178
4.80034 0.00000 5.64686 0.018421 -0.002796 -0.008270
7.66559 -0.00282 14.60399 -0.001951 -0.008840 -0.000767
4.85671 5.73498 12.38345 0.000299 -0.001649 0.003482
6.72047 5.76040 8.39306 0.036226 -0.005430 0.013132
4.80034 5.76040 7.02047 0.002643 -0.015115 -0.072180
6.62427 5.73878 13.94383 0.001754 -0.003316 -0.003615
4.79917 3.76976 11.10922 0.000065 -0.003694 0.002381
6.72047 3.84027 9.74976 -0.012514 -0.002600 -0.013818
4.80034 3.84027 5.64686 0.015929 0.012641 0.005481
6.21771 3.83623 15.34505 0.008404 -0.002978 0.000721
4.86046 9.61757 12.36285 -0.001896 -0.000348 -0.008694
6.72047 9.60067 8.39306 0.000890 -0.008265 0.035982
4.80034 9.60067 7.02047 -0.001265 0.011871 -0.032276
6.60491 9.60660 13.94406 -0.002129 0.003696 0.005585
4.80477 7.67288 11.06615 0.000401 0.003053 0.000697
6.72047 7.68054 9.74976 0.381959 0.031505 0.029974
4.80034 7.68054 5.64686 0.021889 -0.001093 0.124288
6.23802 7.67056 15.28774 0.002283 0.003913 0.000563
4.82059 13.53057 12.47867 0.006182 -0.002358 -0.011718
6.72047 13.44094 8.39306 0.143775 0.004120 0.013936
4.80034 13.44094 7.02047 0.012257 -0.009232 0.004999
6.70256 13.33839 13.89101 0.002237 0.000292 0.004758
4.80113 11.58927 11.11059 -0.002179 0.000910 0.000986
6.72047 11.52081 9.74976 0.116243 -0.063971 0.061065
4.80034 11.52081 5.64686 0.007807 -0.013836 -0.021830
6.21669 11.51476 15.35065 0.008490 -0.002828 0.007934
8.64039 2.00769 12.49071 0.002117 -0.005115 0.010135
10.56074 1.92013 8.39306 -0.155906 -0.009706 -0.040101
8.64061 1.92013 7.02047 -0.027307 -0.003678 -0.109452
10.48675 1.77175 13.94679 0.003629 -0.001895 -0.005636
8.64202 -0.00829 11.18685 -0.012984 0.000974 -0.002653
10.56074 0.00000 9.74976 -0.467132 0.061868 -0.017153
8.64061 0.00000 5.64686 -0.000830 0.002231 0.076612
9.87756 -0.03632 15.34703 -0.000332 -0.017093 0.002438
8.60764 5.74460 12.59783 0.004862 0.008977 0.001183
10.56074 5.76040 8.39306 0.058739 -0.028347 0.027964
8.64061 5.76040 7.02047 0.027685 -0.013174 0.021690
10.67328 5.68640 13.78122 -0.006933 -0.004676 -0.003638
8.64291 3.89545 11.11523 0.010287 -0.008312 0.005725
10.56074 3.84027 9.74976 -0.065435 -0.095173 -0.011497
8.64061 3.84027 5.64686 -0.030728 -0.008237 0.046624
11.57834 3.71362 14.63901 0.005113 -0.010663 -0.014948
8.60375 9.56891 12.62900 0.004049 -0.007738 0.007187
10.56074 9.60067 8.39306 0.200274 -0.017166 0.075049
8.64061 9.60067 7.02047 0.007831 0.030267 0.072780
10.48063 9.52971 14.19023 0.006479 0.005165 -0.006034
8.64075 7.66282 11.20225 -0.002165 0.005597 -0.000234
10.56074 7.68054 9.74976 -0.595584 0.076369 0.208391
8.64061 7.68054 5.64686 0.008465 -0.009067 -0.088388
11.28403 7.52901 15.20716 0.013995 0.006362 -0.009609
8.64494 13.34324 12.50267 0.005962 0.002047 -0.015045
10.56074 13.44094 8.39306 -0.171591 -0.007771 -0.076028
8.64061 13.44094 7.02047 -0.030093 0.082648 -0.102211
10.53365 13.53312 13.92232 -0.009351 -0.011015 -0.004075
8.65558 11.44677 11.14659 -0.002986 -0.003298 -0.009124
10.56074 11.52081 9.74976 -0.492184 0.048277 -0.178383
8.64061 11.52081 5.64686 -0.007698 0.002505 0.041827
11.24282 11.57787 15.16844 -0.010458 0.004279 0.007764
12.47875 1.83661 12.60031 -0.007708 -0.011426 0.007753
14.40101 1.92013 8.39306 0.145396 0.021424 -0.069425
12.48088 1.92013 7.02047 0.031694 -0.001883 0.046834
14.41053 1.95851 13.97046 -0.012713 -0.001588 -0.010663
12.47800 0.15964 11.02555 0.002500 0.007666 0.015154
14.40101 0.00000 9.74976 0.427178 0.090806 0.024722
12.48088 0.00000 5.64686 -0.007121 -0.002788 -0.036371
15.11666 0.01146 15.09690 0.001022 -0.015339 -0.028876
12.51277 5.52790 12.30597 0.008248 0.032378 -0.004023
14.40101 5.76040 8.39306 -0.052857 -0.018841 0.003854
12.48088 5.76040 7.02047 -0.012105 0.013147 -0.021465
14.27566 5.58807 13.86478 -0.012846 0.001458 -0.011310
12.48203 3.62301 11.08640 -0.006758 -0.016072 -0.012052
14.40101 3.84027 9.74976 0.063818 -0.134019 -0.021078
12.48088 3.84027 5.64686 -0.027450 0.021545 -0.030749
13.81642 3.79229 15.36682 -0.007783 -0.000929 0.003176
12.51271 8.19033 13.20042 0.000769 0.006335 0.000576
14.40101 9.60067 8.39306 -0.171418 -0.028256 0.049936
12.48088 9.60067 7.02047 -0.024487 -0.007237 -0.025467
14.49986 9.55036 14.21515 -0.007347 0.002139 -0.013954
12.48546 7.42996 11.01505 -0.000766 -0.008009 -0.010650
14.40101 7.68054 9.74976 0.554687 0.089585 0.143491
12.48088 7.68054 5.64686 0.065907 -0.003153 0.067818
13.74490 7.52405 15.17923 -0.011678 -0.002359 -0.005561
12.46697 13.82905 12.55190 0.002587 0.014181 0.014402
14.40101 13.44094 8.39306 0.180903 -0.002444 -0.118750
12.48088 13.44094 7.02047 0.023370 -0.008512 0.079557
14.40089 13.47654 13.90338 0.000875 -0.000272 -0.009888
12.48154 12.15548 10.86188 -0.006294 -0.010750 0.007340
14.40101 11.52081 9.74976 0.473195 0.066020 -0.192526
12.48088 11.52081 5.64686 0.002111 -0.027835 -0.066849
13.69999 11.57798 15.22106 -0.001552 -0.007053 0.001057
12.49337 10.79208 12.91699 0.003519 -0.010620 0.004841
-----------------------------------------------------------------------------------
total drift: 0.029630 0.001957 0.018243
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7250050666 eV
energy without entropy= -640.7472851280 energy(sigma->0) = -640.73243175
d Force = 0.1103210E-02[ 0.470E-03, 0.174E-02] d Energy = 0.1111871E-02-0.866E-05
d Force = 0.4695018E+01[ 0.470E+01, 0.469E+01] d Ewald = 0.4695014E+01 0.453E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2500: real time 0.2500
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001112 1 .order -0.001103 -0.001736 -0.000470
(g-gl).g = 0.750E-03 g.g = 0.769E-03 gl.gl = 0.830E-03
g(Force) = 0.769E-03 g(Stress)= 0.000E+00 ortho =-0.321E-04
gamma = 0.90343
trial = 2.34774
opt step = 3.21953 (harmonic = 3.21953) maximal distance =0.01326059
next E = -640.725084 (d E = -0.00119)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1951: real time 0.1950
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4483: real time 0.4541
LOOP+: cpu time 20.6209: real time 20.7580
----------------------------------------- Iteration 62( 1) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2180
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3223: real time 2.3359
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1159: real time 0.1229
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.6931: real time 2.7137
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1237849E-04 (-0.3844543E-02)
number of electron 526.0000000 magnetization
augmentation part -22.6579546 magnetization
free energy = -0.640724993321E+03 energy without entropy= -0.640747225093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2178
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6154: real time 2.6291
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1235
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9860: real time 3.0067
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.8241894E-04 (-0.1401549E-03)
number of electron 526.0000000 magnetization
augmentation part -22.6577147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8900
0.8900
free energy = -0.640725075740E+03 energy without entropy= -0.640747703401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
POTLOK: cpu time 0.2188: real time 0.2187
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6291: real time 2.6424
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1244
MIXING: cpu time 0.0071: real time 0.0071
--------------------------------------------
LOOP: cpu time 3.0006: real time 3.0221
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1306071E-04 (-0.1932829E-04)
number of electron 526.0000000 magnetization
augmentation part -22.6577622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7627
0.9296 0.5959
free energy = -0.640725088801E+03 energy without entropy= -0.640747463332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2177
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.0148: real time 2.0284
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.2619: real time 2.2758
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.9231801E-05 (-0.9922152E-05)
number of electron 526.0000000 magnetization
augmentation part -22.6577622 magnetization
free energy = -0.640725079569E+03 energy without entropy= -0.640747553353E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5535 2 -88.2834 3 -87.9977 4 -88.6663 5 -88.5614
6 -88.2811 7 -88.3667 8 -88.8808 9 -88.7985 10 -88.2925
11 -87.9921 12 -88.7297 13 -88.3504 14 -88.2845 15 -88.3495
16 -89.1053 17 -89.0286 18 -88.2983 19 -88.0164 20 -88.7454
21 -88.6517 22 -88.3499 23 -88.2962 24 -89.1511 25 -88.6182
26 -88.2978 27 -88.0006 28 -88.6982 29 -88.4975 30 -88.3496
31 -88.3387 32 -89.1327 33 -88.4880 34 -88.2633 35 -88.0042
36 -88.5096 37 -88.1908 38 -88.2989 39 -88.3073 40 -88.9376
41 -88.5028 42 -88.2836 43 -88.0241 44 -88.5192 45 -88.3695
46 -88.2752 47 -88.3160 48 -88.2207 49 -88.4888 50 -88.2864
51 -88.0278 52 -88.5399 53 -88.2637 54 -88.3188 55 -88.4233
56 -88.1294 57 -88.5206 58 -88.2744 59 -88.0168 60 -88.5228
61 -88.3909 62 -88.3343 63 -88.3383 64 -88.2370 65 -88.5097
66 -88.2786 67 -87.9764 68 -88.5985 69 -88.5675 70 -88.3236
71 -88.3354 72 -88.2190 73 -88.6581 74 -88.3170 75 -87.9939
76 -88.7190 77 -88.3527 78 -88.3180 79 -88.3317 80 -88.9716
81 -88.8436 82 -88.3700 83 -88.0293 84 -89.4478 85 -88.5745
86 -88.4402 87 -88.3048 88 -89.0601 89 -88.5408 90 -88.3185
91 -87.9918 92 -88.7159 93 -88.4639 94 -88.4502 95 -88.3595
96 -88.9588 97 -88.4686 98 -88.2705 99 -88.0114 100 -88.5465
101 -88.1861 102 -88.3188 103 -88.3255 104 -88.4419 105 -88.2766
106 -88.3300 107 -88.0039 108 -88.6872 109 -88.3006 110 -88.3100
111 -88.3330 112 -88.1280 113 -89.3342 114 -88.3750 115 -88.0126
116 -89.4594 117 -88.4906 118 -88.4420 119 -88.3594 120 -88.9867
121 -88.6091 122 -88.3086 123 -88.0279 124 -88.7691 125 -88.8290
126 -88.4685 127 -88.3166 128 -88.9677 129-106.5379
E-fermi : 0.6427 XC(G=0): -5.7641 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0237 2.00000
2 -20.9995 2.00000
3 -20.9949 2.00000
4 -20.9633 2.00000
5 -20.9565 2.00000
6 -11.7243 2.00000
7 -11.0613 2.00000
8 -10.8660 2.00000
9 -10.7571 2.00000
10 -10.4884 2.00000
11 -10.4816 2.00000
12 -10.4268 2.00000
13 -10.3210 2.00000
14 -10.0395 2.00000
15 -10.0254 2.00000
16 -9.9922 2.00000
17 -9.9385 2.00000
18 -9.8760 2.00000
19 -9.7449 2.00000
20 -9.5797 2.00000
21 -9.5564 2.00000
22 -9.3910 2.00000
23 -9.3683 2.00000
24 -9.3350 2.00000
25 -9.2947 2.00000
26 -9.2080 2.00000
27 -9.1786 2.00000
28 -9.0061 2.00000
29 -9.0032 2.00000
30 -8.9904 2.00000
31 -8.9168 2.00000
32 -8.8893 2.00000
33 -8.8542 2.00000
34 -8.8051 2.00000
35 -8.7662 2.00000
36 -8.7072 2.00000
37 -8.6636 2.00000
38 -8.6479 2.00000
39 -8.5842 2.00000
40 -8.5302 2.00000
41 -8.4651 2.00000
42 -8.4390 2.00000
43 -8.4365 2.00000
44 -8.4205 2.00000
45 -8.3551 2.00000
46 -8.3368 2.00000
47 -8.2874 2.00000
48 -8.2222 2.00000
49 -8.2068 2.00000
50 -8.2058 2.00000
51 -8.1601 2.00000
52 -8.1267 2.00000
53 -7.9295 2.00000
54 -7.9000 2.00000
55 -7.8055 2.00000
56 -7.8011 2.00000
57 -7.7384 2.00000
58 -7.6980 2.00000
59 -7.5933 2.00000
60 -7.4918 2.00000
61 -7.3318 2.00000
62 -7.2906 2.00000
63 -7.2410 2.00000
64 -7.2171 2.00000
65 -7.1197 2.00000
66 -7.0686 2.00000
67 -7.0467 2.00000
68 -6.9618 2.00000
69 -6.8388 2.00000
70 -6.7996 2.00000
71 -6.6190 2.00000
72 -6.6011 2.00000
73 -6.5770 2.00000
74 -6.4718 2.00000
75 -6.3963 2.00000
76 -6.2858 2.00000
77 -6.2586 2.00000
78 -6.1972 2.00000
79 -6.1555 2.00000
80 -6.1471 2.00000
81 -6.1296 2.00000
82 -6.0303 2.00000
83 -5.9235 2.00000
84 -5.9207 2.00000
85 -5.8826 2.00000
86 -5.7866 2.00000
87 -5.7475 2.00000
88 -5.7257 2.00000
89 -5.7098 2.00000
90 -5.7038 2.00000
91 -5.6836 2.00000
92 -5.6395 2.00000
93 -5.6054 2.00000
94 -5.5612 2.00000
95 -5.5456 2.00000
96 -5.5201 2.00000
97 -5.5095 2.00000
98 -5.4436 2.00000
99 -5.3780 2.00000
100 -5.2968 2.00000
101 -5.2578 2.00000
102 -5.2491 2.00000
103 -5.2277 2.00000
104 -5.0907 2.00000
105 -4.9899 2.00000
106 -4.9158 2.00000
107 -4.7786 2.00000
108 -4.6244 2.00000
109 -4.5136 2.00000
110 -4.5033 2.00000
111 -4.4781 2.00000
112 -4.3915 2.00000
113 -4.3787 2.00000
114 -4.3411 2.00000
115 -4.3176 2.00000
116 -4.2528 2.00000
117 -4.2102 2.00000
118 -4.1925 2.00000
119 -4.0221 2.00000
120 -4.0034 2.00000
121 -3.9194 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1163: real time 0.1237
FORLOC: cpu time 0.2399: real time 0.2399
FORNL : cpu time 0.4177: real time 0.4206
STRESS: cpu time 1.2799: real time 1.2872
FORCOR: cpu time 0.4590: real time 0.4589
FORHAR: cpu time 0.2785: real time 0.2785
MIXING: cpu time 0.0077: real time 0.0077
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37484.49386 38828.65285-47988.69924 -8.05447 -114.88270 74.51997
Hartree 41083.91565 41732.23040-39873.83224 -6.03421 -68.41037 17.19525
E(xc) -1670.33017 -1671.82117 -1670.66115 -0.00898 -0.11541 -0.36703
Local -85117.95551-87204.37745 81310.19201 14.26784 182.88192 -99.79767
n-local 5046.46961 5148.38289 5019.47304 -0.02634 -2.69457 13.72858
augment -575.18439 -593.53763 -577.40619 0.01767 0.84096 -1.39781
Kinetic 3598.21912 3682.79650 3650.00423 -0.05709 1.80962 -4.48420
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.7200575 45.9781751 -7.2777686 0.1044135 -0.5705444 -0.6029060
in kB -8.6966140 14.9645801 -2.3687054 0.0339836 -0.1856959 -0.1962286
external PRESSURE = 1.2997536 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.127E+02 0.257E+01 -.757E+02 -.853E-12 0.959E-13 0.568E-12 -.126E+02 -.258E+01 0.758E+02 -.119E-01 0.225E-01 -.470E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92914 2.00855 12.50717 0.000039 -0.011470 0.006149
2.88020 1.92013 8.39306 -0.105253 0.003049 0.033886
0.96007 1.92013 7.02047 -0.019638 -0.008554 -0.117716
2.88466 1.94080 13.85346 -0.009139 0.006963 0.001432
0.95473 0.00356 11.18347 -0.001604 0.007073 -0.001873
2.88020 0.00000 9.74976 -0.461803 -0.005501 -0.033304
0.96007 0.00000 5.64686 0.062773 -0.002328 0.111787
2.02058 -0.00221 14.79569 0.019578 0.003311 0.024894
0.93371 5.74533 12.59141 0.002025 0.003753 -0.006797
2.88020 5.76040 8.39306 -0.046182 -0.025221 0.051922
0.96007 5.76040 7.02047 -0.021486 -0.031741 0.023207
2.94859 5.74363 13.87679 -0.015061 0.008439 -0.005070
0.96043 3.89111 11.11602 -0.008087 -0.004881 0.010443
2.88020 3.84027 9.74976 -0.011596 0.010900 -0.052919
0.96007 3.84027 5.64686 0.058340 0.013953 0.058302
3.99012 3.83036 14.66178 -0.000186 -0.014323 -0.008807
0.96419 9.57293 12.59893 -0.018454 -0.005965 0.001652
2.88020 9.60067 8.39306 -0.015349 0.013821 0.076132
0.96007 9.60067 7.02047 -0.037524 0.040110 0.079643
2.97743 9.60009 13.86471 0.005095 0.004474 0.008352
0.95303 7.65841 11.19252 0.001155 -0.003852 0.012032
2.88020 7.68054 9.74976 -0.339222 0.014450 0.049733
0.96007 7.68054 5.64686 -0.012289 0.000724 -0.111458
4.03906 7.66301 14.58669 0.006029 -0.002721 -0.001462
0.94083 13.35340 12.49402 -0.000990 -0.003215 -0.022025
2.88020 13.44094 8.39306 -0.135744 0.015918 0.056229
0.96007 13.44094 7.02047 -0.049668 0.049895 -0.094037
2.87977 13.41409 13.85930 0.002692 -0.002261 0.002822
0.94832 11.45710 11.13822 0.003379 -0.009096 -0.003475
2.88020 11.52081 9.74976 -0.090743 -0.077101 0.003328
0.96007 11.52081 5.64686 0.039418 0.000504 0.016297
3.98909 11.52723 14.66526 0.005264 -0.015964 -0.002301
4.81885 1.82342 12.47354 0.005867 0.002107 -0.003301
6.72047 1.92013 8.39306 0.115939 0.014208 0.006540
4.80034 1.92013 7.02047 0.009608 0.000837 -0.013040
6.69883 2.01192 13.88484 0.023577 -0.005105 -0.005776
4.79767 -0.00488 11.04815 0.002036 -0.003715 0.012886
6.72047 0.00000 9.74976 0.380077 -0.036467 0.004017
4.80034 0.00000 5.64686 0.018344 -0.003017 -0.008416
7.66583 -0.00304 14.60334 -0.007386 -0.010304 -0.001191
4.85669 5.73527 12.38309 -0.000954 -0.003304 0.006165
6.72047 5.76040 8.39306 0.036408 -0.005529 0.012907
4.80034 5.76040 7.02047 0.002430 -0.015543 -0.072345
6.62389 5.73876 13.94360 0.004224 -0.006659 -0.002047
4.79904 3.77002 11.10930 0.001230 -0.007140 0.001793
6.72047 3.84027 9.74976 -0.012907 -0.002901 -0.012756
4.80034 3.84027 5.64686 0.016131 0.012510 0.005301
6.21773 3.83598 15.34525 0.011359 -0.000060 0.000340
4.86014 9.61755 12.36282 -0.001650 -0.003167 -0.008027
6.72047 9.60067 8.39306 0.001602 -0.008575 0.035904
4.80034 9.60067 7.02047 -0.001375 0.012217 -0.032606
6.60488 9.60568 13.94366 -0.002540 0.009385 0.007730
4.80469 7.67281 11.06591 0.001330 0.006277 0.001263
6.72047 7.68054 9.74976 0.382392 0.031384 0.029522
4.80034 7.68054 5.64686 0.022230 -0.001325 0.124513
6.23828 7.67022 15.28784 0.001746 0.004200 0.001386
4.82029 13.53015 12.47893 0.009200 -0.000399 -0.017771
6.72047 13.44094 8.39306 0.143404 0.003865 0.013693
4.80034 13.44094 7.02047 0.012453 -0.008478 0.005017
6.70204 13.33777 13.89133 0.003544 0.004962 0.005359
4.80120 11.58898 11.11041 -0.003528 0.003444 0.002694
6.72047 11.52081 9.74976 0.119268 -0.064310 0.061919
4.80034 11.52081 5.64686 0.008090 -0.013920 -0.021879
6.21668 11.51423 15.35066 0.009373 -0.007458 0.007635
8.64042 2.00761 12.49082 0.002532 -0.007033 0.014268
10.56074 1.92013 8.39306 -0.156193 -0.009856 -0.040038
8.64061 1.92013 7.02047 -0.027864 -0.003423 -0.109861
10.48659 1.77029 13.94753 0.001949 0.004021 -0.009566
8.64215 -0.00833 11.18709 -0.015578 -0.001657 -0.002497
10.56074 0.00000 9.74976 -0.468345 0.060518 -0.017761
8.64061 0.00000 5.64686 -0.000944 0.001936 0.076920
9.87729 -0.03746 15.34736 0.001391 -0.017678 0.004192
8.60749 5.74420 12.59775 0.005783 0.011673 0.003628
10.56074 5.76040 8.39306 0.059717 -0.028710 0.028168
8.64061 5.76040 7.02047 0.027523 -0.012497 0.021497
10.67364 5.68612 13.78061 -0.007330 -0.008212 -0.002609
8.64287 3.89516 11.11547 0.011483 -0.007741 0.002028
10.56074 3.84027 9.74976 -0.066013 -0.095364 -0.010478
8.64061 3.84027 5.64686 -0.030373 -0.008331 0.046888
11.57783 3.71283 14.63881 0.006635 -0.010954 -0.014926
8.60369 9.56907 12.62855 0.004873 -0.013420 0.010473
10.56074 9.60067 8.39306 0.200442 -0.017028 0.075343
8.64061 9.60067 7.02047 0.007652 0.030245 0.072634
10.48018 9.52829 14.19093 0.009023 0.006829 -0.009584
8.64082 7.66245 11.20218 -0.003296 0.008022 -0.000075
10.56074 7.68054 9.74976 -0.592854 0.075663 0.210041
8.64061 7.68054 5.64686 0.008517 -0.009185 -0.088461
11.28443 7.52785 15.20795 0.011155 0.005556 -0.010050
8.64454 13.34307 12.50362 0.009690 0.004560 -0.018420
10.56074 13.44094 8.39306 -0.171495 -0.007188 -0.075821
8.64061 13.44094 7.02047 -0.030353 0.081927 -0.102296
10.53425 13.53262 13.92224 -0.016536 -0.016298 -0.000198
8.65579 11.44711 11.14703 -0.005176 -0.003722 -0.013961
10.56074 11.52081 9.74976 -0.491742 0.048043 -0.176999
8.64061 11.52081 5.64686 -0.007359 0.002037 0.041879
11.24267 11.57652 15.16851 -0.008048 0.008488 0.007261
12.47815 1.83560 12.60047 -0.004876 -0.012292 0.007623
14.40101 1.92013 8.39306 0.145762 0.021130 -0.069095
12.48088 1.92013 7.02047 0.031921 -0.000860 0.046131
14.41037 1.95765 13.97050 -0.012048 -0.001801 -0.014066
12.47782 0.15833 11.02571 0.005036 0.010466 0.017837
14.40101 0.00000 9.74976 0.426556 0.089473 0.024441
12.48088 0.00000 5.64686 -0.007279 -0.002939 -0.035457
15.12005 0.00988 15.09275 -0.004484 -0.015274 -0.033092
12.51279 5.52586 12.30482 0.012509 0.055712 0.011065
14.40101 5.76040 8.39306 -0.053400 -0.019045 0.004505
12.48088 5.76040 7.02047 -0.012179 0.015156 -0.020934
14.27561 5.58716 13.86496 -0.016220 0.003073 -0.015974
12.48215 3.62220 11.08638 -0.008735 -0.032152 -0.021139
14.40101 3.84027 9.74976 0.065057 -0.134396 -0.021070
12.48088 3.84027 5.64686 -0.027717 0.021837 -0.030596
13.81631 3.79131 15.36627 -0.010914 -0.000896 0.006350
12.51244 8.18845 13.20107 0.004238 0.007934 0.006234
14.40101 9.60067 8.39306 -0.171500 -0.028244 0.050530
12.48088 9.60067 7.02047 -0.024624 -0.008093 -0.024565
14.50027 9.54847 14.21594 -0.005659 0.006225 -0.018593
12.48562 7.42943 11.01545 -0.002136 -0.012878 -0.014461
14.40101 7.68054 9.74976 0.554518 0.089490 0.144795
12.48088 7.68054 5.64686 0.065952 -0.003381 0.067004
13.74536 7.52275 15.18071 -0.014586 -0.004131 -0.010413
12.46654 13.82712 12.55151 0.010596 0.021166 0.017436
14.40101 13.44094 8.39306 0.180701 -0.001754 -0.118537
12.48088 13.44094 7.02047 0.023356 -0.010420 0.079123
14.40049 13.47364 13.90348 0.003665 0.008109 -0.013909
12.48180 12.15357 10.86266 -0.011166 -0.011560 0.003001
14.40101 11.52081 9.74976 0.475398 0.064875 -0.194158
12.48088 11.52081 5.64686 0.001834 -0.028324 -0.067006
13.70046 11.57644 15.22153 -0.005830 -0.012215 0.004696
12.49411 10.79046 12.91771 0.000094 -0.016377 0.006247
-----------------------------------------------------------------------------------
total drift: 0.028328 0.008118 0.020052
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7250795687 eV
energy without entropy= -640.7475533526 energy(sigma->0) = -640.73257083
d Force = 0.7999925E-04[-0.146E-04, 0.175E-03] d Energy = 0.7450210E-04 0.550E-05
d Force = 0.1745703E+01[ 0.175E+01, 0.175E+01] d Ewald = 0.1745703E+01 0.352E-06
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2502: real time 0.2501
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1950: real time 0.1950
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4439: real time 0.4492
LOOP+: cpu time 14.6879: real time 14.7873
----------------------------------------- Iteration 63( 1) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2175
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.2963: real time 2.3085
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1235
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6668: real time 2.6862
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.6248965E-03 (-0.1707509E-01)
number of electron 525.9999985 magnetization
augmentation part -22.6582095 magnetization
free energy = -0.640725713697E+03 energy without entropy= -0.640747906680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2179
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6185: real time 2.6316
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1238
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9892: real time 3.0096
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.3180486E-03 (-0.5575182E-03)
number of electron 525.9999985 magnetization
augmentation part -22.6575653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8760
0.8760
free energy = -0.640726031746E+03 energy without entropy= -0.640748795030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2178
SETDIJ: cpu time 0.0289: real time 0.0289
EDDAV: cpu time 2.6047: real time 2.6180
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1161: real time 0.1230
MIXING: cpu time 0.0071: real time 0.0071
--------------------------------------------
LOOP: cpu time 2.9759: real time 2.9960
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.3217377E-04 (-0.5023700E-04)
number of electron 525.9999985 magnetization
augmentation part -22.6576469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8195
0.8195 0.8195
free energy = -0.640726063919E+03 energy without entropy= -0.640748450550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5164: real time 2.5302
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1234
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 2.8868: real time 2.9078
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1613920E-04 (-0.2739002E-04)
number of electron 525.9999985 magnetization
augmentation part -22.6576743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9231
1.3031 1.1525 0.3136
free energy = -0.640726047780E+03 energy without entropy= -0.640748670301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 5) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.1364: real time 2.1495
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1164: real time 0.1237
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 2.5080: real time 2.5283
eigenvalue-minimisations : 584
total energy-change (2. order) : 0.1159524E-04 (-0.8681001E-05)
number of electron 525.9999985 magnetization
augmentation part -22.6576719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1254
2.2937 1.0692 0.8533 0.2855
free energy = -0.640726036185E+03 energy without entropy= -0.640748591091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 6) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2179
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 1.8320: real time 1.8467
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.0795: real time 2.0941
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3068672E-05 (-0.2894442E-05)
number of electron 525.9999985 magnetization
augmentation part -22.6576719 magnetization
free energy = -0.640726039254E+03 energy without entropy= -0.640748525048E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5540 2 -88.2835 3 -87.9975 4 -88.6674 5 -88.5601
6 -88.2802 7 -88.3666 8 -88.8700 9 -88.7980 10 -88.2919
11 -87.9916 12 -88.7292 13 -88.3500 14 -88.2846 15 -88.3490
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101 -88.1872 102 -88.3191 103 -88.3261 104 -88.4511 105 -88.2763
106 -88.3299 107 -88.0033 108 -88.6878 109 -88.3020 110 -88.3100
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121 -88.6087 122 -88.3084 123 -88.0277 124 -88.7696 125 -88.8281
126 -88.4675 127 -88.3158 128 -88.9688 129-106.5387
E-fermi : 0.6427 XC(G=0): -5.7640 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
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238 -0.0081 2.00004
239 0.0289 2.00013
240 0.0546 2.00026
241 0.0632 2.00033
242 0.0758 2.00046
243 0.0990 2.00082
244 0.1213 2.00142
245 0.1391 2.00213
246 0.1747 2.00459
247 0.2143 2.00984
248 0.2449 2.01655
249 0.3711 2.06638
250 0.3738 2.06717
251 0.3833 2.06945
252 0.4045 2.07055
253 0.4144 2.06855
254 0.4418 2.05118
255 0.4963 1.94116
256 0.4975 1.93728
257 0.5073 1.90345
258 0.5114 1.88770
259 0.5237 1.83558
260 0.5346 1.78301
261 0.5456 1.72434
262 0.5641 1.61194
263 0.5769 1.52510
264 0.5977 1.37052
265 0.7785 0.09552
266 0.7926 0.04812
267 0.8515 -0.05816
268 0.9964 -0.03135
269 1.1384 -0.00255
270 1.1639 -0.00142
271 1.2903 -0.00005
272 1.2932 -0.00004
273 1.3500 -0.00001
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324 3.1861 -0.00000
325 3.2228 -0.00000
326 3.2359 -0.00000
327 3.2639 -0.00000
328 3.2994 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.034 26.560 -0.002 0.001 0.001 -0.004 0.001 0.002
26.560 37.065 -0.003 0.001 0.001 -0.005 0.001 0.002
-0.002 -0.003 4.269 -0.000 -0.000 7.960 -0.001 -0.000
0.001 0.001 -0.000 4.270 0.000 -0.001 7.961 0.000
0.001 0.001 -0.000 0.000 4.270 -0.000 0.000 7.961
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0.001 0.001 -0.001 7.961 0.000 -0.001 14.854 0.001
0.002 0.002 -0.000 0.000 7.961 -0.000 0.001 14.854
total augmentation occupancy for first ion, spin component: 1
5.788 -2.219 0.056 0.000 0.070 -0.015 -0.007 -0.022
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0.056 -0.009 3.268 -0.104 0.005 -0.785 0.030 0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1232
FORLOC: cpu time 0.2401: real time 0.2401
FORNL : cpu time 0.4178: real time 0.4205
STRESS: cpu time 1.2797: real time 1.2844
FORCOR: cpu time 0.4581: real time 0.4580
FORHAR: cpu time 0.2784: real time 0.2784
MIXING: cpu time 0.0087: real time 0.0086
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37483.01016 38826.59417-47986.95160 -8.01661 -115.10439 74.92325
Hartree 41082.35543 41730.20201-39872.07304 -6.09894 -68.42593 17.24540
E(xc) -1670.32888 -1671.82056 -1670.65939 -0.01094 -0.11197 -0.36830
Local -85114.91164-87200.29723 81306.68313 14.28678 183.15712 -100.27611
n-local 5046.47165 5148.38392 5019.45324 0.01384 -2.79736 13.80416
augment -575.18366 -593.53406 -577.39928 0.01502 0.84680 -1.40767
Kinetic 3598.23028 3682.78401 3649.99344 -0.04701 1.94264 -4.53296
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.7048893 45.9640347 -7.3017258 0.1421417 -0.4930968 -0.6122335
in kB -8.6916772 14.9599778 -2.3765028 0.0462631 -0.1604889 -0.1992645
external PRESSURE = 1.2972659 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.759E+01 -.102E+02 -.137E+03 0.725E+01 0.110E+02 0.137E+03 0.338E+00 -.796E+00 0.234E+00 -.596E-03 0.241E-02 0.288E-03
-.106E+01 -.984E+00 0.148E+03 0.101E+01 0.103E+01 -.148E+03 -.505E-01 -.485E-01 -.335E+00 0.202E-02 0.473E-02 0.179E-02
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-.981E+01 -.590E+01 0.162E+03 0.100E+02 0.583E+01 -.161E+03 -.534E-01 0.679E-01 -.303E+00 0.200E-02 -.983E-02 0.211E-02
-.140E+00 -.298E+01 0.247E+03 0.163E+00 0.301E+01 -.247E+03 0.208E-02 -.229E-01 0.881E+00 -.770E-04 -.171E-01 0.195E-02
-.326E+02 -.305E+02 -.253E+03 0.332E+02 0.316E+02 0.252E+03 -.629E+00 -.114E+01 0.959E+00 -.212E-03 -.194E-02 0.147E-02
-.234E-01 -.425E+02 0.593E+02 -.205E-01 0.423E+02 -.595E+02 0.345E-01 0.193E+00 0.212E+00 -.326E-03 -.729E-02 0.648E-04
-.227E+02 0.608E+01 0.803E+02 0.231E+02 -.554E+01 -.814E+02 0.809E-01 -.468E+00 0.862E+00 -.148E-03 -.953E-02 -.224E-02
-.141E+00 0.253E+00 0.320E+03 0.154E+00 -.221E+00 -.322E+03 -.108E-01 -.432E-01 0.223E+01 -.552E-03 -.175E-01 -.491E-03
-.647E+02 -.311E+02 -.386E+03 0.656E+02 0.313E+02 0.387E+03 -.935E+00 -.164E+00 -.783E+00 0.767E-03 -.192E-02 0.592E-03
-.543E+01 0.909E+01 -.474E+03 0.536E+01 -.648E+01 0.467E+03 0.615E-01 -.261E+01 0.746E+01 0.191E-02 -.100E-01 -.714E-02
-----------------------------------------------------------------------------------------------
0.127E+02 0.268E+01 -.758E+02 -.320E-12 -.153E-12 0.398E-12 -.127E+02 -.267E+01 0.759E+02 0.101E-02 -.702E-02 -.949E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92936 2.00706 12.50725 -0.002194 -0.013842 0.005456
2.88020 1.92013 8.39306 -0.104074 0.003346 0.033817
0.96007 1.92013 7.02047 -0.019650 -0.008997 -0.117777
2.88465 1.93978 13.85332 -0.009087 0.003460 0.002085
0.95526 0.00283 11.18217 -0.005177 0.005264 0.009675
2.88020 0.00000 9.74976 -0.456640 -0.006650 -0.037433
0.96007 0.00000 5.64686 0.062873 -0.002404 0.111545
2.02818 -0.00341 14.80177 0.012538 -0.001359 0.025631
0.93399 5.74433 12.59210 -0.001425 0.003885 -0.006766
2.88020 5.76040 8.39306 -0.045669 -0.025239 0.052467
0.96007 5.76040 7.02047 -0.021345 -0.032160 0.022579
2.94881 5.74300 13.87741 -0.008107 0.004589 -0.003210
0.96010 3.89016 11.11673 -0.004379 -0.003428 0.006376
2.88020 3.84027 9.74976 -0.016802 0.010296 -0.049764
0.96007 3.84027 5.64686 0.058307 0.013522 0.058698
3.99106 3.82865 14.66143 -0.004253 -0.005500 -0.009962
0.96368 9.57193 12.59917 -0.012240 -0.007746 0.000485
2.88020 9.60067 8.39306 -0.015001 0.013976 0.076018
0.96007 9.60067 7.02047 -0.037649 0.040594 0.078718
2.97714 9.59935 13.86561 0.002764 -0.000281 0.002351
0.95334 7.65716 11.19299 -0.001421 -0.000433 0.009091
2.88020 7.68054 9.74976 -0.341768 0.013203 0.048640
0.96007 7.68054 5.64686 -0.011734 0.000488 -0.110525
4.03944 7.66263 14.58735 0.003150 -0.006713 -0.002774
0.94161 13.35261 12.49359 -0.001271 -0.001220 -0.018604
2.88020 13.44094 8.39306 -0.134931 0.015764 0.056021
0.96007 13.44094 7.02047 -0.049842 0.050867 -0.093680
2.88045 13.41254 13.85977 -0.000712 0.002072 0.000370
0.94825 11.45605 11.13805 0.004672 -0.008390 -0.002070
2.88020 11.52081 9.74976 -0.092544 -0.079222 0.001659
0.96007 11.52081 5.64686 0.039368 0.000287 0.016762
3.98915 11.52535 14.66653 0.007654 -0.007514 -0.003564
4.81905 1.82312 12.47316 0.007142 0.002843 -0.000303
6.72047 1.92013 8.39306 0.115694 0.014576 0.007238
4.80034 1.92013 7.02047 0.009932 0.001147 -0.012183
6.69939 2.01178 13.88444 0.017848 -0.006546 -0.002175
4.79779 -0.00553 11.04824 -0.000120 -0.001349 0.010831
6.72047 0.00000 9.74976 0.378288 -0.036935 0.003268
4.80034 0.00000 5.64686 0.017859 -0.003108 -0.008989
7.66586 -0.00401 14.60210 -0.008307 -0.009869 0.002712
4.85659 5.73563 12.38279 -0.005244 -0.003980 0.007121
6.72047 5.76040 8.39306 0.036310 -0.005558 0.013358
4.80034 5.76040 7.02047 0.001803 -0.016027 -0.072011
6.62342 5.73836 13.94308 0.008567 -0.006711 0.003111
4.79887 3.77011 11.10955 0.002848 -0.007058 -0.001149
6.72047 3.84027 9.74976 -0.009667 -0.004104 -0.008148
4.80034 3.84027 5.64686 0.016526 0.012249 0.004439
6.21838 3.83552 15.34561 0.012415 0.000535 -0.001730
4.85945 9.61736 12.36230 0.000621 -0.002238 0.001038
6.72047 9.60067 8.39306 0.002010 -0.009239 0.036019
4.80034 9.60067 7.02047 -0.001784 0.012984 -0.032643
6.60467 9.60453 13.94335 -0.002855 0.013668 0.003848
4.80460 7.67303 11.06554 0.001809 0.003023 0.001205
6.72047 7.68054 9.74976 0.382718 0.032309 0.028212
4.80034 7.68054 5.64686 0.022904 -0.001496 0.125184
6.23885 7.66982 15.28812 0.001573 0.000360 0.001233
4.82025 13.52939 12.47843 0.010504 -0.000472 -0.010652
6.72047 13.44094 8.39306 0.143161 0.003190 0.014196
4.80034 13.44094 7.02047 0.012777 -0.008548 0.006113
6.70129 13.33693 13.89222 0.003777 0.003581 -0.000533
4.80113 11.58865 11.11024 -0.003074 0.003512 0.001127
6.72047 11.52081 9.74976 0.120028 -0.064851 0.061598
4.80034 11.52081 5.64686 0.008341 -0.014046 -0.022585
6.21717 11.51286 15.35112 0.008482 -0.008836 0.006924
8.64062 2.00708 12.49182 0.005888 -0.007870 0.007287
10.56074 1.92013 8.39306 -0.157094 -0.009838 -0.040088
8.64061 1.92013 7.02047 -0.028514 -0.004190 -0.108833
10.48642 1.76787 13.94834 -0.004089 0.000704 -0.005238
8.64155 -0.00849 11.18737 -0.010093 -0.001966 -0.002370
10.56074 0.00000 9.74976 -0.467577 0.059133 -0.012737
8.64061 0.00000 5.64686 -0.000297 0.001636 0.075525
9.87689 -0.04050 15.34818 0.001566 -0.010877 0.003063
8.60753 5.74410 12.59781 0.003277 0.008906 0.000348
10.56074 5.76040 8.39306 0.060048 -0.028371 0.027877
8.64061 5.76040 7.02047 0.027545 -0.013078 0.021674
10.67390 5.68515 13.77937 0.000837 -0.009592 0.002261
8.64343 3.89420 11.11601 0.006338 -0.002341 0.000206
10.56074 3.84027 9.74976 -0.068096 -0.097340 -0.013226
8.64061 3.84027 5.64686 -0.029374 -0.008875 0.046288
11.57728 3.71079 14.63764 0.006851 -0.004396 -0.014958
8.60386 9.56862 12.62833 0.003062 -0.011638 0.011267
10.56074 9.60067 8.39306 0.199674 -0.017385 0.074898
8.64061 9.60067 7.02047 0.007521 0.031050 0.072350
10.47986 9.52610 14.19165 0.009893 0.007612 -0.009407
8.64078 7.66221 11.20206 -0.002975 0.007370 -0.000785
10.56074 7.68054 9.74976 -0.591039 0.074650 0.211032
8.64061 7.68054 5.64686 0.007778 -0.009365 -0.088013
11.28576 7.52605 15.20883 -0.004047 0.000814 -0.008673
8.64436 13.34302 12.50432 0.006113 0.003134 -0.020219
10.56074 13.44094 8.39306 -0.171044 -0.007208 -0.074821
8.64061 13.44094 7.02047 -0.030401 0.083350 -0.100913
10.53442 13.53080 13.92210 -0.016615 -0.018527 0.003439
8.65589 11.44752 11.14706 -0.006881 -0.008289 -0.012368
10.56074 11.52081 9.74976 -0.493466 0.046725 -0.178109
8.64061 11.52081 5.64686 -0.006831 0.001811 0.041396
11.24196 11.57454 15.16904 -0.002041 0.009509 0.005156
12.47681 1.83307 12.60117 0.000130 -0.003250 0.003761
14.40101 1.92013 8.39306 0.145557 0.021843 -0.069426
12.48088 1.92013 7.02047 0.032837 -0.001176 0.046285
14.40942 1.95598 13.96979 -0.006660 -0.000558 -0.009903
12.47778 0.15654 11.02697 0.005567 0.004566 0.002976
14.40101 0.00000 9.74976 0.422889 0.089061 0.026101
12.48088 0.00000 5.64686 -0.007863 -0.002851 -0.035845
15.12595 0.00619 15.08337 -0.000355 -0.002532 -0.037291
12.51353 5.52523 12.30333 0.003251 0.022910 0.005508
14.40101 5.76040 8.39306 -0.054579 -0.018249 0.004526
12.48088 5.76040 7.02047 -0.012235 0.013784 -0.021451
14.27461 5.58567 13.86439 -0.007120 0.002460 -0.011556
12.48188 3.61897 11.08518 -0.005909 -0.011443 -0.001680
14.40101 3.84027 9.74976 0.066546 -0.138064 -0.021520
12.48088 3.84027 5.64686 -0.028466 0.021580 -0.030906
13.81553 3.78948 15.36561 -0.010869 0.000633 0.007522
12.51219 8.18548 13.20261 0.008652 0.002735 -0.005494
14.40101 9.60067 8.39306 -0.170883 -0.028338 0.050290
12.48088 9.60067 7.02047 -0.024762 -0.006907 -0.025370
14.50072 9.54539 14.21637 -0.004407 0.002888 -0.014296
12.48579 7.42777 11.01538 -0.002885 0.001029 -0.016690
14.40101 7.68054 9.74976 0.557860 0.088915 0.147239
12.48088 7.68054 5.64686 0.066215 -0.003490 0.068467
13.74539 7.52014 15.18283 -0.007519 -0.002941 -0.014012
12.46633 13.82479 12.55176 0.011109 0.014332 0.014574
14.40101 13.44094 8.39306 0.179081 -0.002611 -0.117985
12.48088 13.44094 7.02047 0.023966 -0.008690 0.078742
14.39997 13.46881 13.90287 0.009562 0.004237 -0.017295
12.48165 12.14946 10.86424 -0.009943 -0.005408 0.007069
14.40101 11.52081 9.74976 0.475324 0.063646 -0.196157
12.48088 11.52081 5.64686 0.001413 -0.028312 -0.066590
13.70099 11.57296 15.22262 -0.010424 -0.009421 0.008860
12.49545 10.78663 12.91937 -0.007294 -0.009158 0.000250
-----------------------------------------------------------------------------------
total drift: 0.029936 0.000667 0.018382
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7260392536 eV
energy without entropy= -640.7485250478 energy(sigma->0) = -640.73353452
d Force = 0.9577403E-03[ 0.760E-03, 0.116E-02] d Energy = 0.9596849E-03-0.194E-05
d Force = 0.1794756E+01[ 0.180E+01, 0.179E+01] d Ewald = 0.1794753E+01 0.265E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2504: real time 0.2504
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000960 1 .order -0.000958 -0.001156 -0.000760
(g-gl).g = 0.107E-02 g.g = 0.104E-02 gl.gl = 0.769E-03
g(Force) = 0.104E-02 g(Stress)= 0.000E+00 ortho =-0.167E-04
gamma = 1.38777
trial = 1.14095
opt step = 3.33316 (harmonic = 3.33316) maximal distance =0.02220015
next E = -640.726767 (d E = -0.00169)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1950: real time 0.1949
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4442: real time 0.4501
LOOP+: cpu time 19.8533: real time 19.9890
----------------------------------------- Iteration 64( 1) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3144: real time 2.3272
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1165: real time 0.1239
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6852: real time 2.7053
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.4846146E-03 (-0.6309176E-01)
number of electron 525.9999956 magnetization
augmentation part -22.6588284 magnetization
free energy = -0.640725551570E+03 energy without entropy= -0.640747272491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2171
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6024: real time 2.6160
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1240
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9725: real time 2.9934
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1160041E-02 (-0.2061092E-02)
number of electron 525.9999956 magnetization
augmentation part -22.6571901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8822
0.8822
free energy = -0.640726711611E+03 energy without entropy= -0.640750021169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 2.6236: real time 2.6375
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1159: real time 0.1231
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 2.9941: real time 3.0150
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.7972322E-04 (-0.1590178E-03)
number of electron 525.9999956 magnetization
augmentation part -22.6574717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8733
0.8733 0.8733
free energy = -0.640726791334E+03 energy without entropy= -0.640748936333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 4) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2178
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7062: real time 2.7203
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1232
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0776: real time 3.0984
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2744382E-05 (-0.7730171E-04)
number of electron 525.9999956 magnetization
augmentation part -22.6575321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8920
1.1660 1.1660 0.3442
free energy = -0.640726788590E+03 energy without entropy= -0.640749662024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 5) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6749: real time 2.6879
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1238
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.0457: real time 3.0661
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.4923259E-04 (-0.3836646E-04)
number of electron 525.9999956 magnetization
augmentation part -22.6575034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0762
2.1313 1.1053 0.7815 0.2866
free energy = -0.640726739357E+03 energy without entropy= -0.640749551677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 6) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6213: real time 2.6352
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1242
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 2.9924: real time 3.0144
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.9416908E-06 (-0.1145537E-04)
number of electron 525.9999956 magnetization
augmentation part -22.6575329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0285
2.4449 1.0767 0.8664 0.4715 0.2832
free energy = -0.640726740299E+03 energy without entropy= -0.640749072940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 7) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.9762: real time 1.9896
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 2.2233: real time 2.2366
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.3948277E-05 (-0.2892383E-05)
number of electron 525.9999956 magnetization
augmentation part -22.6575329 magnetization
free energy = -0.640726736351E+03 energy without entropy= -0.640749342598E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5542 2 -88.2832 3 -87.9969 4 -88.6680 5 -88.5572
6 -88.2786 7 -88.3655 8 -88.8474 9 -88.7970 10 -88.2916
11 -87.9922 12 -88.7280 13 -88.3488 14 -88.2847 15 -88.3491
16 -89.1017 17 -89.0293 18 -88.2974 19 -88.0157 20 -88.7445
21 -88.6510 22 -88.3491 23 -88.2965 24 -89.1499 25 -88.6195
26 -88.2977 27 -88.0003 28 -88.6961 29 -88.4941 30 -88.3492
31 -88.3383 32 -89.1265 33 -88.4893 34 -88.2630 35 -88.0040
36 -88.5083 37 -88.1913 38 -88.2988 39 -88.3080 40 -88.9386
41 -88.5016 42 -88.2842 43 -88.0239 44 -88.5182 45 -88.3698
46 -88.2763 47 -88.3162 48 -88.2193 49 -88.4893 50 -88.2861
51 -88.0276 52 -88.5389 53 -88.2620 54 -88.3181 55 -88.4239
56 -88.1273 57 -88.5164 58 -88.2745 59 -88.0167 60 -88.5213
61 -88.3893 62 -88.3343 63 -88.3384 64 -88.2351 65 -88.5073
66 -88.2790 67 -87.9762 68 -88.5984 69 -88.5682 70 -88.3254
71 -88.3353 72 -88.2194 73 -88.6568 74 -88.3180 75 -87.9945
76 -88.7218 77 -88.3536 78 -88.3176 79 -88.3318 80 -88.9721
81 -88.8441 82 -88.3702 83 -88.0289 84 -89.4496 85 -88.5732
86 -88.4410 87 -88.3055 88 -89.0593 89 -88.5418 90 -88.3188
91 -87.9920 92 -88.7137 93 -88.4642 94 -88.4488 95 -88.3598
96 -88.9611 97 -88.4728 98 -88.2691 99 -88.0104 100 -88.5508
101 -88.1890 102 -88.3193 103 -88.3246 104 -88.4696 105 -88.2763
106 -88.3308 107 -88.0036 108 -88.6887 109 -88.3051 110 -88.3104
111 -88.3322 112 -88.1297 113 -89.3375 114 -88.3742 115 -88.0127
116 -89.4610 117 -88.4929 118 -88.4414 119 -88.3605 120 -88.9886
121 -88.6081 122 -88.3080 123 -88.0269 124 -88.7723 125 -88.8265
126 -88.4663 127 -88.3163 128 -88.9719 129-106.5409
E-fermi : 0.6428 XC(G=0): -5.7639 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0273 2.00000
2 -21.0034 2.00000
3 -20.9982 2.00000
4 -20.9669 2.00000
5 -20.9599 2.00000
6 -11.7314 2.00000
7 -11.0600 2.00000
8 -10.8662 2.00000
9 -10.7578 2.00000
10 -10.4875 2.00000
11 -10.4799 2.00000
12 -10.4237 2.00000
13 -10.3214 2.00000
14 -10.0379 2.00000
15 -10.0248 2.00000
16 -9.9923 2.00000
17 -9.9394 2.00000
18 -9.8743 2.00000
19 -9.7449 2.00000
20 -9.5791 2.00000
21 -9.5568 2.00000
22 -9.3928 2.00000
23 -9.3683 2.00000
24 -9.3330 2.00000
25 -9.2949 2.00000
26 -9.2071 2.00000
27 -9.1783 2.00000
28 -9.0064 2.00000
29 -9.0036 2.00000
30 -8.9913 2.00000
31 -8.9161 2.00000
32 -8.8891 2.00000
33 -8.8551 2.00000
34 -8.8042 2.00000
35 -8.7662 2.00000
36 -8.7070 2.00000
37 -8.6621 2.00000
38 -8.6480 2.00000
39 -8.5840 2.00000
40 -8.5304 2.00000
41 -8.4642 2.00000
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43 -8.4362 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1161: real time 0.1238
FORLOC: cpu time 0.2402: real time 0.2402
FORNL : cpu time 0.4145: real time 0.4166
STRESS: cpu time 1.2789: real time 1.2828
FORCOR: cpu time 0.4577: real time 0.4576
FORHAR: cpu time 0.2786: real time 0.2786
MIXING: cpu time 0.0090: real time 0.0090
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37480.11391 38822.61153-47983.54019 -7.94158 -115.52769 75.69905
Hartree 41079.25598 41726.27003-39868.53217 -6.21944 -68.38891 17.30394
E(xc) -1670.32444 -1671.81754 -1670.65468 -0.01465 -0.10538 -0.37055
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augment -575.17924 -593.52485 -577.38766 0.00975 0.85871 -1.42623
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.6816766 45.9253592 -7.3562852 0.2120631 -0.3585968 -0.6190876
in kB -8.6841221 14.9473900 -2.3942603 0.0690205 -0.1167130 -0.2014953
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
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-----------------------------------------------------------------------------------------------
0.128E+02 0.284E+01 -.759E+02 0.149E-12 0.124E-12 -.398E-12 -.128E+02 -.282E+01 0.761E+02 0.357E-02 -.788E-02 -.994E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92980 2.00421 12.50742 -0.006265 -0.017852 0.003288
2.88020 1.92013 8.39306 -0.102945 0.003081 0.033169
0.96007 1.92013 7.02047 -0.019557 -0.008618 -0.118303
2.88463 1.93782 13.85306 -0.009325 -0.003954 0.003201
0.95629 0.00143 11.17967 -0.012325 0.003260 0.032065
2.88020 0.00000 9.74976 -0.445319 -0.008996 -0.045647
0.96007 0.00000 5.64686 0.063063 -0.002749 0.112024
2.04278 -0.00571 14.81344 -0.003386 -0.011789 0.027854
0.93453 5.74240 12.59344 -0.008809 0.003350 -0.006629
2.88020 5.76040 8.39306 -0.045904 -0.026124 0.053811
0.96007 5.76040 7.02047 -0.020908 -0.031327 0.023334
2.94922 5.74180 13.87859 0.005302 -0.002232 0.000537
0.95946 3.88833 11.11809 0.002682 -0.001543 -0.001078
2.88020 3.84027 9.74976 -0.026045 0.009589 -0.043440
0.96007 3.84027 5.64686 0.058148 0.012848 0.058620
3.99287 3.82535 14.66076 -0.011684 0.010918 -0.013018
0.96270 9.57001 12.59962 0.000601 -0.010265 -0.001942
2.88020 9.60067 8.39306 -0.015705 0.014609 0.076066
0.96007 9.60067 7.02047 -0.037683 0.040532 0.079074
2.97658 9.59793 13.86734 -0.001654 -0.008985 -0.009772
0.95393 7.65475 11.19389 -0.007112 0.005153 0.003971
2.88020 7.68054 9.74976 -0.345655 0.010744 0.046717
0.96007 7.68054 5.64686 -0.011158 -0.000220 -0.111333
4.04018 7.66188 14.58862 -0.001986 -0.014431 -0.004878
0.94312 13.35110 12.49278 -0.002171 0.002887 -0.011344
2.88020 13.44094 8.39306 -0.134630 0.016155 0.055195
0.96007 13.44094 7.02047 -0.050061 0.050729 -0.092978
2.88174 13.40957 13.86067 -0.008121 0.010020 -0.005128
0.94812 11.45404 11.13774 0.006843 -0.006292 0.001543
2.88020 11.52081 9.74976 -0.095090 -0.083611 -0.001382
0.96007 11.52081 5.64686 0.038787 -0.000598 0.016410
3.98926 11.52174 14.66898 0.014720 0.006889 -0.004892
4.81943 1.82255 12.47243 0.009947 0.005207 0.005900
6.72047 1.92013 8.39306 0.115149 0.014206 0.007615
4.80034 1.92013 7.02047 0.010634 0.002670 -0.012715
6.70047 2.01153 13.88366 0.005869 -0.009535 0.004059
4.79803 -0.00679 11.04841 -0.003611 0.003306 0.006413
6.72047 0.00000 9.74976 0.374470 -0.037852 0.001474
4.80034 0.00000 5.64686 0.016930 -0.003531 -0.007769
7.66591 -0.00588 14.59971 -0.009419 -0.008919 0.009817
4.85642 5.73632 12.38221 -0.013335 -0.005575 0.008774
6.72047 5.76040 8.39306 0.037045 -0.006687 0.014166
4.80034 5.76040 7.02047 0.000828 -0.015766 -0.071514
6.62252 5.73758 13.94209 0.017234 -0.007125 0.013237
4.79855 3.77027 11.11003 0.006153 -0.007628 -0.006994
6.72047 3.84027 9.74976 -0.003523 -0.005731 0.000789
4.80034 3.84027 5.64686 0.017364 0.012209 0.003718
6.21963 3.83462 15.34632 0.013571 0.001741 -0.006291
4.85813 9.61698 12.36132 0.005285 -0.000544 0.019041
6.72047 9.60067 8.39306 0.003817 -0.009785 0.036220
4.80034 9.60067 7.02047 -0.002334 0.012927 -0.032726
6.60427 9.60233 13.94277 -0.003498 0.021824 -0.002828
4.80445 7.67346 11.06482 0.003240 -0.003723 0.000791
6.72047 7.68054 9.74976 0.382961 0.033896 0.025801
4.80034 7.68054 5.64686 0.024336 -0.001935 0.125374
6.23994 7.66906 15.28864 0.001525 -0.006850 0.000520
4.82018 13.52791 12.47747 0.013423 -0.001128 0.003187
6.72047 13.44094 8.39306 0.142710 0.002664 0.014204
4.80034 13.44094 7.02047 0.013394 -0.009689 0.006260
6.69985 13.33530 13.89392 0.004264 0.001151 -0.012106
4.80099 11.58800 11.10991 -0.002117 0.004359 -0.001989
6.72047 11.52081 9.74976 0.121206 -0.066752 0.060906
4.80034 11.52081 5.64686 0.008907 -0.015003 -0.023329
6.21811 11.51021 15.35199 0.006225 -0.011371 0.006390
8.64100 2.00605 12.49373 0.012589 -0.009323 -0.007005
10.56074 1.92013 8.39306 -0.158439 -0.011207 -0.040865
8.64061 1.92013 7.02047 -0.029711 -0.002415 -0.109156
10.48609 1.76321 13.94990 -0.015489 -0.004863 0.002908
8.64039 -0.00880 11.18792 0.001028 -0.002400 -0.002539
10.56074 0.00000 9.74976 -0.466370 0.056325 -0.003077
8.64061 0.00000 5.64686 0.000644 0.000881 0.075848
9.87612 -0.04635 15.34976 0.001495 0.002889 0.000208
8.60761 5.74392 12.59793 -0.001804 0.003538 -0.006040
10.56074 5.76040 8.39306 0.061189 -0.029338 0.027930
8.64061 5.76040 7.02047 0.027236 -0.011632 0.022799
10.67439 5.68328 13.77699 0.015717 -0.012251 0.011941
8.64449 3.89235 11.11705 -0.003510 0.008197 -0.004131
10.56074 3.84027 9.74976 -0.072770 -0.100041 -0.018574
8.64061 3.84027 5.64686 -0.027396 -0.009437 0.045516
11.57622 3.70686 14.63539 0.007310 0.008692 -0.014484
8.60418 9.56774 12.62789 -0.000366 -0.007946 0.012187
10.56074 9.60067 8.39306 0.199171 -0.017349 0.074883
8.64061 9.60067 7.02047 0.007031 0.030359 0.072961
10.47925 9.52188 14.19305 0.011766 0.008764 -0.008031
8.64070 7.66175 11.20183 -0.002103 0.005811 -0.002294
10.56074 7.68054 9.74976 -0.588411 0.072851 0.213298
8.64061 7.68054 5.64686 0.007426 -0.009868 -0.089213
11.28833 7.52260 15.21052 -0.033629 -0.008404 -0.004921
8.64401 13.34291 12.50566 -0.000872 0.000449 -0.023858
10.56074 13.44094 8.39306 -0.169223 -0.005621 -0.073292
8.64061 13.44094 7.02047 -0.030277 0.082387 -0.100184
10.53476 13.52731 13.92183 -0.017057 -0.021541 0.009767
8.65608 11.44830 11.14712 -0.010117 -0.016914 -0.009071
10.56074 11.52081 9.74976 -0.497572 0.043342 -0.180333
8.64061 11.52081 5.64686 -0.005521 0.000441 0.040358
11.24058 11.57073 15.17005 0.008329 0.009857 0.002060
12.47421 1.82822 12.60252 0.008959 0.016175 -0.002420
14.40101 1.92013 8.39306 0.146108 0.022011 -0.070135
12.48088 1.92013 7.02047 0.034344 0.000163 0.044926
14.40758 1.95277 13.96844 0.004398 0.000865 -0.002106
12.47770 0.15308 11.02940 0.005378 -0.006605 -0.025129
14.40101 0.00000 9.74976 0.415407 0.087962 0.029042
12.48088 0.00000 5.64686 -0.008427 -0.003005 -0.034348
15.13731 -0.00091 15.06536 0.008266 0.024338 -0.046405
12.51495 5.52401 12.30048 -0.015091 -0.041146 -0.004774
14.40101 5.76040 8.39306 -0.056873 -0.018370 0.005758
12.48088 5.76040 7.02047 -0.012516 0.015038 -0.020388
14.27268 5.58282 13.86331 0.010294 0.000511 -0.002262
12.48137 3.61275 11.08287 0.000283 0.028303 0.034724
14.40101 3.84027 9.74976 0.069388 -0.143948 -0.022221
12.48088 3.84027 5.64686 -0.029845 0.021278 -0.031124
13.81402 3.78596 15.36435 -0.009426 0.003404 0.010139
12.51170 8.17978 13.20555 0.016874 -0.008333 -0.028037
14.40101 9.60067 8.39306 -0.170267 -0.027906 0.051170
12.48088 9.60067 7.02047 -0.025149 -0.006529 -0.023926
14.50156 9.53947 14.21718 -0.002935 -0.004402 -0.006011
12.48611 7.42457 11.01525 -0.004502 0.028881 -0.021380
14.40101 7.68054 9.74976 0.564661 0.088077 0.152205
12.48088 7.68054 5.64686 0.066549 -0.003799 0.068025
13.74546 7.51515 15.18691 0.006795 0.000040 -0.020969
12.46592 13.82031 12.55225 0.011664 0.001880 0.007907
14.40101 13.44094 8.39306 0.176473 -0.002862 -0.116686
12.48088 13.44094 7.02047 0.024855 -0.009658 0.077415
14.39896 13.45953 13.90172 0.019519 -0.002234 -0.024659
12.48137 12.14156 10.86727 -0.006918 0.008164 0.015256
14.40101 11.52081 9.74976 0.475094 0.060675 -0.199826
12.48088 11.52081 5.64686 0.000684 -0.028654 -0.066878
13.70202 11.56627 15.22473 -0.019009 -0.002674 0.016664
12.49804 10.77926 12.92255 -0.020620 0.005918 -0.010653
-----------------------------------------------------------------------------------
total drift: 0.029027 0.003864 0.021480
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7267363506 eV
energy without entropy= -640.7493425980 energy(sigma->0) = -640.73427177
d Force = 0.7028120E-03[-0.546E-04, 0.146E-02] d Energy = 0.6970970E-03 0.572E-05
d Force = 0.3467438E+01[ 0.348E+01, 0.345E+01] d Ewald = 0.3467424E+01 0.140E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2496: real time 0.2495
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1950: real time 0.1950
FEWALD: cpu time 0.0144: real time 0.0144
ORTHCH: cpu time 0.4441: real time 0.4494
LOOP+: cpu time 23.7331: real time 23.8902
----------------------------------------- Iteration 65( 1) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3417: real time 2.3556
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1236
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.7123: real time 2.7332
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.7925345E-03 (-0.1579929E-01)
number of electron 525.9999945 magnetization
augmentation part -22.6577536 magnetization
free energy = -0.640727532833E+03 energy without entropy= -0.640749623983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 2.5948: real time 2.6085
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1161: real time 0.1235
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9647: real time 2.9857
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2211790E-03 (-0.5391571E-03)
number of electron 525.9999945 magnetization
augmentation part -22.6573673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8779
0.8779
free energy = -0.640727754012E+03 energy without entropy= -0.640750674109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5866: real time 2.5996
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1168: real time 0.1240
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 2.9576: real time 2.9776
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2558370E-04 (-0.4725291E-04)
number of electron 525.9999945 magnetization
augmentation part -22.6574751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8845
0.8845 0.8845
free energy = -0.640727779596E+03 energy without entropy= -0.640750155164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5727: real time 2.5860
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1235
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 2.9432: real time 2.9637
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2441062E-05 (-0.2131313E-04)
number of electron 525.9999945 magnetization
augmentation part -22.6574845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8762
1.1346 1.1346 0.3594
free energy = -0.640727782037E+03 energy without entropy= -0.640750502899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 5) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.1016: real time 2.1148
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1233
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 2.4723: real time 2.4927
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.1321243E-04 (-0.1098761E-04)
number of electron 525.9999945 magnetization
augmentation part -22.6574710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0514
2.0432 1.1150 0.7546 0.2929
free energy = -0.640727768825E+03 energy without entropy= -0.640750405391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 6) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 1.9087: real time 1.9222
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 2.1555: real time 2.1689
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1162291E-05 (-0.3933599E-05)
number of electron 525.9999945 magnetization
augmentation part -22.6574710 magnetization
free energy = -0.640727769987E+03 energy without entropy= -0.640750282546E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5544 2 -88.2833 3 -87.9972 4 -88.6687 5 -88.5559
6 -88.2786 7 -88.3661 8 -88.8339 9 -88.7965 10 -88.2912
11 -87.9921 12 -88.7262 13 -88.3483 14 -88.2848 15 -88.3492
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21 -88.6508 22 -88.3491 23 -88.2960 24 -89.1487 25 -88.6193
26 -88.2979 27 -88.0005 28 -88.6958 29 -88.4932 30 -88.3490
31 -88.3380 32 -89.1254 33 -88.4895 34 -88.2630 35 -88.0040
36 -88.5075 37 -88.1912 38 -88.2989 39 -88.3086 40 -88.9388
41 -88.5015 42 -88.2841 43 -88.0236 44 -88.5170 45 -88.3697
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51 -88.0272 52 -88.5377 53 -88.2614 54 -88.3175 55 -88.4239
56 -88.1267 57 -88.5147 58 -88.2744 59 -88.0168 60 -88.5209
61 -88.3887 62 -88.3337 63 -88.3380 64 -88.2343 65 -88.5065
66 -88.2798 67 -87.9765 68 -88.5990 69 -88.5682 70 -88.3257
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91 -87.9922 92 -88.7140 93 -88.4639 94 -88.4487 95 -88.3593
96 -88.9622 97 -88.4753 98 -88.2694 99 -88.0110 100 -88.5521
101 -88.1905 102 -88.3193 103 -88.3264 104 -88.4806 105 -88.2769
106 -88.3310 107 -88.0035 108 -88.6892 109 -88.3060 110 -88.3108
111 -88.3327 112 -88.1310 113 -89.3398 114 -88.3736 115 -88.0124
116 -89.4614 117 -88.4942 118 -88.4410 119 -88.3601 120 -88.9895
121 -88.6081 122 -88.3081 123 -88.0272 124 -88.7739 125 -88.8256
126 -88.4661 127 -88.3158 128 -88.9741 129-106.5429
E-fermi : 0.6428 XC(G=0): -5.7637 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.0054 2.00000
3 -21.0002 2.00000
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235 -0.1305 2.00000
236 -0.0756 2.00000
237 -0.0368 2.00002
238 -0.0075 2.00004
239 0.0318 2.00014
240 0.0546 2.00026
241 0.0631 2.00033
242 0.0764 2.00046
243 0.0987 2.00082
244 0.1225 2.00145
245 0.1385 2.00210
246 0.1742 2.00453
247 0.2161 2.01014
248 0.2479 2.01734
249 0.3717 2.06653
250 0.3735 2.06705
251 0.3826 2.06930
252 0.4039 2.07062
253 0.4142 2.06863
254 0.4415 2.05160
255 0.4964 1.94137
256 0.4976 1.93744
257 0.5075 1.90300
258 0.5116 1.88729
259 0.5241 1.83435
260 0.5346 1.78380
261 0.5466 1.71939
262 0.5640 1.61350
263 0.5770 1.52524
264 0.5977 1.37155
265 0.7772 0.10067
266 0.7942 0.04365
267 0.8486 -0.05572
268 0.9922 -0.03313
269 1.1409 -0.00242
270 1.1697 -0.00125
271 1.2909 -0.00005
272 1.2934 -0.00004
273 1.3500 -0.00001
274 1.3879 -0.00000
275 1.4018 -0.00000
276 1.4210 -0.00000
277 1.4682 -0.00000
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279 1.5053 -0.00000
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290 2.1479 -0.00000
291 2.2423 -0.00000
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293 2.2912 -0.00000
294 2.3226 -0.00000
295 2.3402 -0.00000
296 2.3814 -0.00000
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298 2.4847 -0.00000
299 2.5096 -0.00000
300 2.5872 -0.00000
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305 2.7299 -0.00000
306 2.7452 -0.00000
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309 2.8708 -0.00000
310 2.8889 -0.00000
311 2.8925 -0.00000
312 2.9231 -0.00000
313 2.9395 -0.00000
314 2.9633 -0.00000
315 3.0259 -0.00000
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317 3.0680 -0.00000
318 3.0835 -0.00000
319 3.0985 -0.00000
320 3.1173 -0.00000
321 3.1301 -0.00000
322 3.1597 -0.00000
323 3.1746 -0.00000
324 3.1862 -0.00000
325 3.2242 -0.00000
326 3.2351 -0.00000
327 3.2648 -0.00000
328 3.2993 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.034 26.560 -0.002 0.001 0.001 -0.004 0.001 0.002
26.560 37.065 -0.003 0.001 0.001 -0.005 0.002 0.002
-0.002 -0.003 4.269 -0.000 -0.000 7.960 -0.001 -0.000
0.001 0.001 -0.000 4.270 0.000 -0.001 7.961 0.000
0.001 0.001 -0.000 0.000 4.270 -0.000 0.000 7.961
-0.004 -0.005 7.960 -0.001 -0.000 14.851 -0.001 -0.000
0.001 0.002 -0.001 7.961 0.000 -0.001 14.854 0.001
0.002 0.002 -0.000 0.000 7.961 -0.000 0.001 14.854
total augmentation occupancy for first ion, spin component: 1
5.787 -2.218 0.056 -0.002 0.072 -0.016 -0.006 -0.023
-2.218 0.988 -0.011 -0.013 -0.063 -0.001 0.010 0.016
0.056 -0.011 3.267 -0.098 0.003 -0.785 0.029 0.000
-0.002 -0.013 -0.098 3.133 -0.024 0.029 -0.764 0.004
0.072 -0.063 0.003 -0.024 3.099 0.000 0.004 -0.748
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1161: real time 0.1227
FORLOC: cpu time 0.2405: real time 0.2405
FORNL : cpu time 0.4160: real time 0.4186
STRESS: cpu time 1.2792: real time 1.2838
FORCOR: cpu time 0.4581: real time 0.4580
FORHAR: cpu time 0.2784: real time 0.2783
MIXING: cpu time 0.0085: real time 0.0085
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37479.77036 38821.98933-47983.08075 -8.14402 -115.43820 76.15185
Hartree 41078.98758 41725.60857-39868.08645 -6.34531 -68.33960 17.32410
E(xc) -1670.32209 -1671.81687 -1670.65206 -0.01453 -0.10588 -0.37362
Local -85108.30600-87191.11713 81298.83213 14.63923 183.50979 -101.65269
n-local 5046.44279 5148.41086 5019.38522 0.07920 -3.02918 14.05824
augment -575.17598 -593.52167 -577.38439 0.00922 0.86284 -1.43550
Kinetic 3598.28272 3682.71853 3649.95923 -0.00576 2.29470 -4.67971
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.6688250 45.9233827 -7.3752920 0.2180288 -0.2455313 -0.6073341
in kB -8.6799393 14.9467467 -2.4004465 0.0709621 -0.0799134 -0.1976699
external PRESSURE = 1.2887870 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.753E+01 -.103E+02 -.137E+03 0.723E+01 0.110E+02 0.137E+03 0.295E+00 -.769E+00 0.254E+00 -.397E-04 0.132E-02 0.397E-03
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-.814E+01 -.186E-01 0.588E+02 0.809E+01 -.282E+00 -.593E+02 0.110E+00 0.145E+00 0.411E+00 0.197E-02 0.847E-02 0.216E-02
-.135E+00 0.479E-01 0.316E+03 0.148E+00 -.105E+00 -.318E+03 -.432E-01 0.619E-01 0.208E+01 -.743E-03 0.165E-01 -.421E-04
-.305E+02 0.608E+01 -.335E+03 0.313E+02 -.589E+01 0.336E+03 -.805E+00 -.189E+00 -.167E+01 -.352E-04 0.121E-02 0.971E-03
-.204E+01 0.672E+02 -.164E+03 0.219E+01 -.676E+02 0.163E+03 -.127E+00 0.396E+00 0.176E+01 0.155E-03 0.775E-03 -.189E-02
-.678E+01 0.474E+01 0.159E+03 0.688E+01 -.483E+01 -.159E+03 -.275E+00 0.711E-01 0.894E-01 -.661E-03 -.469E-02 -.600E-02
-.170E+00 0.291E+01 0.244E+03 0.124E+00 -.278E+01 -.245E+03 0.218E-01 -.129E+00 0.757E+00 -.155E-02 -.872E-02 -.505E-02
-.106E+03 0.308E+02 -.291E+03 0.106E+03 -.307E+02 0.291E+03 -.341E+00 -.998E-01 -.282E+00 0.494E-03 -.823E-03 -.540E-03
0.629E+00 0.816E+01 0.249E+01 -.411E+00 -.106E+02 -.251E+01 -.221E+00 0.244E+01 0.189E-01 -.587E-03 0.265E-02 -.458E-02
-.149E+02 0.362E+01 0.656E+02 0.146E+02 -.391E+01 -.665E+02 0.935E+00 0.374E+00 0.101E+01 -.204E-03 0.312E-02 -.553E-02
0.506E-01 0.156E+01 0.318E+03 0.148E+00 -.159E+01 -.320E+03 -.130E+00 0.228E-01 0.169E+01 -.161E-02 0.651E-02 -.996E-03
-.531E+02 0.289E+02 -.347E+03 0.542E+02 -.294E+02 0.347E+03 -.117E+01 0.509E+00 -.102E+00 0.501E-03 0.131E-02 0.133E-03
-.537E+00 -.634E+02 -.143E+03 0.423E+00 0.650E+02 0.141E+03 0.117E+00 -.168E+01 0.138E+01 0.356E-03 -.284E-02 0.184E-02
-.968E+01 -.587E+01 0.161E+03 0.990E+01 0.583E+01 -.161E+03 -.503E-01 0.538E-01 -.300E+00 0.442E-02 -.996E-02 0.237E-02
-.132E+00 -.298E+01 0.246E+03 0.156E+00 0.301E+01 -.247E+03 0.291E-02 -.235E-01 0.881E+00 -.107E-02 -.186E-01 0.276E-02
-.327E+02 -.306E+02 -.253E+03 0.333E+02 0.317E+02 0.252E+03 -.631E+00 -.116E+01 0.983E+00 0.125E-03 -.132E-02 0.658E-03
0.142E+00 -.425E+02 0.590E+02 -.186E+00 0.424E+02 -.592E+02 0.448E-01 0.180E+00 0.245E+00 -.627E-03 -.655E-02 0.263E-03
-.225E+02 0.577E+01 0.803E+02 0.229E+02 -.524E+01 -.814E+02 0.877E-01 -.462E+00 0.857E+00 0.117E-02 -.854E-02 -.208E-02
-.138E+00 0.222E+00 0.320E+03 0.151E+00 -.192E+00 -.322E+03 -.113E-01 -.423E-01 0.223E+01 -.127E-02 -.164E-01 -.775E-03
-.646E+02 -.315E+02 -.387E+03 0.655E+02 0.316E+02 0.387E+03 -.945E+00 -.125E+00 -.813E+00 0.275E-03 -.137E-02 0.876E-03
-.525E+01 0.826E+01 -.475E+03 0.517E+01 -.564E+01 0.467E+03 0.641E-01 -.260E+01 0.745E+01 -.643E-03 -.983E-02 -.585E-02
-----------------------------------------------------------------------------------------------
0.129E+02 0.286E+01 -.760E+02 -.810E-12 0.231E-12 0.153E-11 -.128E+02 -.285E+01 0.761E+02 -.264E-02 -.644E-03 -.125E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92975 2.00194 12.50765 -0.005064 -0.006669 0.001693
2.88020 1.92013 8.39306 -0.102678 0.003193 0.033111
0.96007 1.92013 7.02047 -0.019438 -0.008744 -0.117552
2.88421 1.93662 13.85306 -0.005905 -0.010802 0.005247
0.95628 0.00084 11.17977 -0.011019 -0.001381 0.024535
2.88020 0.00000 9.74976 -0.444994 -0.009681 -0.044370
0.96007 0.00000 5.64686 0.062734 -0.002861 0.111149
2.05023 -0.00742 14.82075 -0.001843 -0.007910 0.030615
0.93442 5.74154 12.59385 -0.004733 0.000700 -0.004746
2.88020 5.76040 8.39306 -0.045834 -0.026185 0.054408
0.96007 5.76040 7.02047 -0.020628 -0.031967 0.022979
2.94967 5.74108 13.87924 -0.002772 -0.003621 -0.001974
0.95925 3.88730 11.11876 0.004565 -0.003979 -0.003228
2.88020 3.84027 9.74976 -0.029741 0.008462 -0.040227
0.96007 3.84027 5.64686 0.058045 0.012473 0.058376
3.99330 3.82411 14.65984 -0.005522 0.009223 -0.009061
0.96221 9.56856 12.59978 0.005844 -0.005871 -0.001402
2.88020 9.60067 8.39306 -0.015451 0.014852 0.075935
0.96007 9.60067 7.02047 -0.037856 0.040988 0.078172
2.97621 9.59680 13.86782 0.001093 -0.009137 -0.009293
0.95392 7.65372 11.19454 -0.007652 0.004404 -0.003421
2.88020 7.68054 9.74976 -0.348229 0.009800 0.047387
0.96007 7.68054 5.64686 -0.010580 -0.000567 -0.110485
4.04048 7.66087 14.58906 -0.000536 -0.011719 -0.003601
0.94380 13.35043 12.49187 0.003436 -0.001783 -0.006850
2.88020 13.44094 8.39306 -0.134704 0.015984 0.055159
0.96007 13.44094 7.02047 -0.050134 0.051725 -0.092253
2.88206 13.40846 13.86092 -0.006513 0.008176 -0.008104
0.94836 11.45272 11.13764 0.004407 -0.005074 0.001033
2.88020 11.52081 9.74976 -0.096029 -0.085867 -0.003618
0.96007 11.52081 5.64686 0.038937 -0.001008 0.017000
3.98997 11.52016 14.67004 0.008991 0.010309 -0.009500
4.82007 1.82248 12.47231 0.005655 0.004140 0.009286
6.72047 1.92013 8.39306 0.115270 0.014424 0.007742
4.80034 1.92013 7.02047 0.011076 0.002679 -0.012385
6.70129 2.01098 13.88343 0.002199 -0.008358 0.006432
4.79799 -0.00730 11.04878 -0.002525 0.005271 0.002954
6.72047 0.00000 9.74976 0.370042 -0.038269 0.001729
4.80034 0.00000 5.64686 0.016470 -0.003633 -0.007760
7.66552 -0.00724 14.59890 -0.005461 -0.005792 0.014410
4.85574 5.73644 12.38230 -0.005150 -0.007107 0.008089
6.72047 5.76040 8.39306 0.037238 -0.006615 0.014108
4.80034 5.76040 7.02047 0.000093 -0.015544 -0.071396
6.62281 5.73687 13.94215 0.014178 -0.003787 0.008479
4.79865 3.77002 11.10997 0.004747 -0.003790 -0.006023
6.72047 3.84027 9.74976 0.000628 -0.006801 0.002958
4.80034 3.84027 5.64686 0.017675 0.012133 0.003242
6.22087 3.83424 15.34641 0.005779 -0.002011 -0.007864
4.85767 9.61676 12.36164 0.003729 0.000600 0.013937
6.72047 9.60067 8.39306 0.003535 -0.010399 0.035731
4.80034 9.60067 7.02047 -0.002975 0.012820 -0.033100
6.60391 9.60214 13.94234 0.000688 0.012629 0.000101
4.80450 7.67351 11.06448 0.002444 -0.004196 0.004539
6.72047 7.68054 9.74976 0.382976 0.034364 0.023611
4.80034 7.68054 5.64686 0.025401 -0.002155 0.126057
6.24058 7.66837 15.28893 -0.000062 -0.003730 -0.003264
4.82073 13.52709 12.47711 0.006727 0.000918 0.007950
6.72047 13.44094 8.39306 0.142777 0.001972 0.014238
4.80034 13.44094 7.02047 0.013842 -0.009680 0.006911
6.69929 13.33450 13.89427 0.007289 -0.006789 -0.012390
4.80083 11.58785 11.10965 -0.000150 -0.001073 -0.000063
6.72047 11.52081 9.74976 0.118809 -0.067656 0.058486
4.80034 11.52081 5.64686 0.009244 -0.015429 -0.023629
6.21887 11.50834 15.35272 0.007514 -0.002140 0.006354
8.64175 2.00510 12.49442 0.008117 -0.004870 -0.015309
10.56074 1.92013 8.39306 -0.157965 -0.010959 -0.040228
8.64061 1.92013 7.02047 -0.030388 -0.002608 -0.108231
10.48524 1.76057 13.95084 -0.007115 -0.001491 0.005598
8.63983 -0.00907 11.18809 0.007590 -0.001373 -0.005436
10.56074 0.00000 9.74976 -0.468190 0.054394 -0.000776
8.64061 0.00000 5.64686 0.001816 0.000678 0.074884
9.87578 -0.04926 15.35059 -0.001463 0.004637 -0.000483
8.60757 5.74397 12.59773 0.003225 -0.000099 -0.005281
10.56074 5.76040 8.39306 0.062291 -0.028990 0.027574
8.64061 5.76040 7.02047 0.027353 -0.012837 0.022593
10.67534 5.68177 13.77627 0.005941 -0.006980 0.006454
8.64490 3.89175 11.11741 -0.007111 0.008265 -0.003489
10.56074 3.84027 9.74976 -0.072197 -0.101826 -0.018138
8.64061 3.84027 5.64686 -0.026344 -0.009897 0.044897
11.57599 3.70519 14.63358 0.003958 -0.000283 -0.011346
8.60433 9.56694 12.62820 -0.002109 -0.001257 0.009587
10.56074 9.60067 8.39306 0.199098 -0.017699 0.073734
8.64061 9.60067 7.02047 0.007132 0.031343 0.072121
10.47945 9.52007 14.19342 0.008226 0.007165 -0.007347
8.64056 7.66176 11.20160 -0.000591 0.003061 -0.001657
10.56074 7.68054 9.74976 -0.592480 0.073598 0.210229
8.64061 7.68054 5.64686 0.006484 -0.010135 -0.088267
11.28818 7.52043 15.21119 -0.030920 -0.007819 -0.007135
8.64379 13.34288 12.50531 -0.005053 -0.005950 -0.020902
10.56074 13.44094 8.39306 -0.168380 -0.005849 -0.072688
8.64061 13.44094 7.02047 -0.030490 0.083455 -0.099355
10.53418 13.52455 13.92212 -0.011352 -0.012731 0.006383
8.65573 11.44796 11.14675 -0.007219 -0.019354 -0.003423
10.56074 11.52081 9.74976 -0.500274 0.042227 -0.180576
8.64061 11.52081 5.64686 -0.005070 0.000110 0.040574
11.24023 11.56918 15.17067 0.008475 0.002665 0.001832
12.47326 1.82640 12.60311 0.006889 0.011050 -0.007392
14.40101 1.92013 8.39306 0.144951 0.023154 -0.069281
12.48088 1.92013 7.02047 0.035442 -0.000579 0.046107
14.40681 1.95114 13.96765 0.002598 0.014043 0.002164
12.47790 0.15100 11.02956 0.002047 -0.005353 -0.019683
14.40101 0.00000 9.74976 0.418533 0.086765 0.028954
12.48088 0.00000 5.64686 -0.009046 -0.002840 -0.035760
15.14358 -0.00354 15.05395 0.011893 0.022786 -0.049952
12.51503 5.52156 12.29878 -0.014330 -0.014043 0.000458
14.40101 5.76040 8.39306 -0.058023 -0.017572 0.006204
12.48088 5.76040 7.02047 -0.012624 0.013797 -0.020653
14.27214 5.58136 13.86265 0.010814 -0.002723 0.000565
12.48112 3.61076 11.08319 0.002638 0.019738 0.021627
14.40101 3.84027 9.74976 0.067794 -0.146926 -0.019232
12.48088 3.84027 5.64686 -0.030666 0.020984 -0.032266
13.81282 3.78428 15.36414 -0.003540 0.003754 0.009097
12.51219 8.17644 13.20585 0.015597 -0.012339 -0.024412
14.40101 9.60067 8.39306 -0.169618 -0.027812 0.050969
12.48088 9.60067 7.02047 -0.025306 -0.005761 -0.024888
14.50188 9.53619 14.21734 -0.004540 -0.001143 -0.003105
12.48609 7.42418 11.01424 -0.003134 0.016212 -0.008764
14.40101 7.68054 9.74976 0.569855 0.088023 0.151047
12.48088 7.68054 5.64686 0.066813 -0.004133 0.069595
13.74579 7.51255 15.18811 0.003866 -0.000341 -0.023674
12.46622 13.81806 12.55285 0.002732 0.002345 0.004022
14.40101 13.44094 8.39306 0.175149 -0.004210 -0.115663
12.48088 13.44094 7.02047 0.025671 -0.007604 0.077715
14.39929 13.45461 13.90003 0.014717 -0.008979 -0.013902
12.48091 12.13781 10.86951 -0.000527 0.015206 0.006581
14.40101 11.52081 9.74976 0.471931 0.060337 -0.197918
12.48088 11.52081 5.64686 0.000358 -0.028722 -0.066585
13.70172 11.56267 15.22656 -0.013087 0.003785 0.012218
12.49848 10.77569 12.92374 -0.020743 0.008051 -0.007170
-----------------------------------------------------------------------------------
total drift: 0.028036 0.004416 0.018991
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7277699871 eV
energy without entropy= -640.7502825455 energy(sigma->0) = -640.73527417
d Force = 0.1040627E-02[ 0.913E-03, 0.117E-02] d Energy = 0.1033636E-02 0.699E-05
d Force = 0.5062927E+00[ 0.511E+00, 0.502E+00] d Ewald = 0.5062895E+00 0.323E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2501: real time 0.2501
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001034 1 .order -0.001041 -0.001169 -0.000913
(g-gl).g = 0.130E-02 g.g = 0.132E-02 gl.gl = 0.104E-02
g(Force) = 0.132E-02 g(Stress)= 0.000E+00 ortho =-0.249E-04
gamma = 1.25386
trial = 0.91024
opt step = 3.64094 (harmonic = 4.15645) maximal distance =0.02981143
next E = -640.729404 (d E = -0.00267)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1952: real time 0.1951
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4437: real time 0.4488
LOOP+: cpu time 19.9498: real time 20.0846
----------------------------------------- Iteration 66( 1) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3148: real time 2.3283
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1164: real time 0.1242
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6855: real time 2.7066
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.4120362E-03 (-0.1421465E+00)
number of electron 525.9999919 magnetization
augmentation part -22.6587383 magnetization
free energy = -0.640727356789E+03 energy without entropy= -0.640747803069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5831: real time 2.5969
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1235
MIXING: cpu time 0.0068: real time 0.0068
--------------------------------------------
LOOP: cpu time 2.9530: real time 2.9740
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1947452E-02 (-0.4919035E-02)
number of electron 525.9999919 magnetization
augmentation part -22.6569583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8670
0.8670
free energy = -0.640729304241E+03 energy without entropy= -0.640753220281E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5675: real time 2.5807
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1236
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 2.9372: real time 2.9581
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2156355E-03 (-0.4549827E-03)
number of electron 525.9999919 magnetization
augmentation part -22.6575130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8463
0.8463 0.8463
free energy = -0.640729519876E+03 energy without entropy= -0.640750816609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 4) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2169
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7143: real time 2.7282
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1238
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 3.0845: real time 3.1058
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.4228455E-04 (-0.2104914E-03)
number of electron 525.9999919 magnetization
augmentation part -22.6575453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8569
1.1135 1.1135 0.3436
free energy = -0.640729477592E+03 energy without entropy= -0.640752280896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 5) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6027: real time 2.6172
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1243
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 2.9738: real time 2.9961
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1195214E-03 (-0.1021188E-03)
number of electron 525.9999919 magnetization
augmentation part -22.6575031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0320
1.9890 1.1119 0.7388 0.2884
free energy = -0.640729358070E+03 energy without entropy= -0.640752183080E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 6) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2171
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6208: real time 2.6350
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1247
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 2.9920: real time 3.0146
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.5406902E-05 (-0.3258516E-04)
number of electron 525.9999919 magnetization
augmentation part -22.6575640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0271
2.4438 1.0989 0.8413 0.4678 0.2838
free energy = -0.640729352663E+03 energy without entropy= -0.640751204173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 7) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5121: real time 2.5254
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 2.7589: real time 2.7721
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.6711809E-05 (-0.8600659E-05)
number of electron 525.9999919 magnetization
augmentation part -22.6575640 magnetization
free energy = -0.640729345951E+03 energy without entropy= -0.640751705300E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5550 2 -88.2830 3 -87.9965 4 -88.6690 5 -88.5524
6 -88.2777 7 -88.3651 8 -88.7921 9 -88.7955 10 -88.2904
11 -87.9926 12 -88.7220 13 -88.3470 14 -88.2850 15 -88.3487
16 -89.0964 17 -89.0307 18 -88.2963 19 -88.0153 20 -88.7430
21 -88.6509 22 -88.3497 23 -88.2976 24 -89.1457 25 -88.6197
26 -88.2984 27 -88.0006 28 -88.6938 29 -88.4908 30 -88.3485
31 -88.3388 32 -89.1228 33 -88.4893 34 -88.2622 35 -88.0036
36 -88.5050 37 -88.1905 38 -88.2987 39 -88.3092 40 -88.9389
41 -88.5009 42 -88.2845 43 -88.0231 44 -88.5140 45 -88.3690
46 -88.2759 47 -88.3157 48 -88.2181 49 -88.4880 50 -88.2854
51 -88.0267 52 -88.5351 53 -88.2598 54 -88.3166 55 -88.4237
56 -88.1253 57 -88.5095 58 -88.2742 59 -88.0168 60 -88.5193
61 -88.3867 62 -88.3326 63 -88.3379 64 -88.2325 65 -88.5038
66 -88.2803 67 -87.9757 68 -88.6001 69 -88.5681 70 -88.3260
71 -88.3352 72 -88.2201 73 -88.6540 74 -88.3193 75 -87.9946
76 -88.7206 77 -88.3535 78 -88.3186 79 -88.3308 80 -88.9707
81 -88.8436 82 -88.3699 83 -88.0283 84 -89.4509 85 -88.5718
86 -88.4415 87 -88.3059 88 -89.0615 89 -88.5444 90 -88.3194
91 -87.9922 92 -88.7144 93 -88.4635 94 -88.4480 95 -88.3599
96 -88.9660 97 -88.4812 98 -88.2684 99 -88.0094 100 -88.5557
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1164: real time 0.1239
FORLOC: cpu time 0.2398: real time 0.2398
FORNL : cpu time 0.4171: real time 0.4204
STRESS: cpu time 1.2797: real time 1.2841
FORCOR: cpu time 0.4582: real time 0.4581
FORHAR: cpu time 0.2786: real time 0.2785
MIXING: cpu time 0.0092: real time 0.0092
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37478.60674 38820.05126-47981.55559 -8.75396 -115.16454 77.51549
Hartree 41078.03765 41723.36051-39866.50406 -6.72244 -68.10471 17.39677
E(xc) -1670.31302 -1671.81332 -1670.64277 -0.01423 -0.10679 -0.38246
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augment -575.17159 -593.51884 -577.37942 0.00841 0.87340 -1.46323
Kinetic 3598.37424 3682.59112 3649.91478 0.05912 2.61034 -4.84491
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.6698468 45.8800401 -7.4225268 0.2398627 0.1153644 -0.5783220
in kB -8.6802718 14.9326399 -2.4158200 0.0780684 0.0375478 -0.1882273
external PRESSURE = 1.2788493 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.131E+02 0.306E+01 -.759E+02 0.355E-13 0.188E-12 0.739E-12 -.130E+02 -.305E+01 0.761E+02 0.118E-02 -.126E-01 -.167E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92961 1.99514 12.50834 0.000511 0.029527 -0.002836
2.88020 1.92013 8.39306 -0.101327 0.002756 0.032653
0.96007 1.92013 7.02047 -0.018960 -0.007257 -0.117602
2.88295 1.93304 13.85307 0.003246 -0.035342 0.011626
0.95626 -0.00092 11.18009 -0.006155 -0.014429 0.001440
2.88020 0.00000 9.74976 -0.443841 -0.011902 -0.040542
0.96007 0.00000 5.64686 0.062034 -0.003318 0.111192
2.07259 -0.01257 14.84265 0.001596 0.005876 0.040407
0.93410 5.73897 12.59506 0.007236 -0.006704 0.002047
2.88020 5.76040 8.39306 -0.046304 -0.027121 0.056543
0.96007 5.76040 7.02047 -0.019475 -0.031376 0.023446
2.95101 5.73891 13.88116 -0.027657 -0.006395 -0.008611
0.95862 3.88424 11.12074 0.010405 -0.011936 -0.009732
2.88020 3.84027 9.74976 -0.040816 0.005548 -0.030244
0.96007 3.84027 5.64686 0.057788 0.011446 0.058095
3.99458 3.82041 14.65707 0.013800 0.003761 0.003047
0.96076 9.56421 12.60024 0.020681 0.007674 0.000796
2.88020 9.60067 8.39306 -0.015598 0.015584 0.075869
0.96007 9.60067 7.02047 -0.038019 0.041738 0.078002
2.97512 9.59339 13.86923 0.009839 -0.009942 -0.007524
0.95390 7.65064 11.19647 -0.009814 0.002507 -0.027140
2.88020 7.68054 9.74976 -0.355817 0.007023 0.049678
0.96007 7.68054 5.64686 -0.009502 -0.001725 -0.110881
4.04137 7.65781 14.59040 0.003813 -0.003327 -0.000014
0.94587 13.34844 12.48911 0.022408 -0.016941 0.005303
2.88020 13.44094 8.39306 -0.134803 0.016740 0.054970
0.96007 13.44094 7.02047 -0.050115 0.051429 -0.091019
2.88301 13.40513 13.86165 -0.000803 0.005636 -0.017035
0.94906 11.44874 11.13735 -0.004272 -0.001586 -0.000412
2.88020 11.52081 9.74976 -0.098599 -0.092768 -0.010121
0.96007 11.52081 5.64686 0.038762 -0.002373 0.017309
3.99208 11.51542 14.67323 -0.009047 0.021631 -0.023873
4.82198 1.82228 12.47195 -0.008794 0.000838 0.018504
6.72047 1.92013 8.39306 0.114677 0.014392 0.008088
4.80034 1.92013 7.02047 0.012423 0.003810 -0.012399
6.70374 2.00933 13.88274 -0.008229 -0.005122 0.012558
4.79788 -0.00882 11.04989 0.001142 0.010903 -0.006714
6.72047 0.00000 9.74976 0.356908 -0.039500 0.002388
4.80034 0.00000 5.64686 0.015003 -0.004068 -0.006755
7.66435 -0.01133 14.59646 0.007025 0.003121 0.027872
4.85370 5.73678 12.38255 0.019948 -0.011611 0.005741
6.72047 5.76040 8.39306 0.039077 -0.007671 0.014756
4.80034 5.76040 7.02047 -0.001868 -0.015486 -0.070624
6.62368 5.73471 13.94233 0.003815 0.004425 -0.005292
4.79896 3.76927 11.10979 0.000905 0.006818 -0.003132
6.72047 3.84027 9.74976 0.012981 -0.009140 0.009718
4.80034 3.84027 5.64686 0.018471 0.012243 0.001949
6.22461 3.83307 15.34668 -0.018415 -0.013416 -0.012875
4.85631 9.61610 12.36261 -0.001380 0.003554 -0.002436
6.72047 9.60067 8.39306 0.004411 -0.011644 0.035131
4.80034 9.60067 7.02047 -0.004471 0.013288 -0.033219
6.60283 9.60158 13.94106 0.013377 -0.015105 0.008822
4.80468 7.67369 11.06347 -0.000128 -0.006116 0.017274
6.72047 7.68054 9.74976 0.382664 0.035774 0.017302
4.80034 7.68054 5.64686 0.028614 -0.002629 0.126676
6.24250 7.66628 15.28981 -0.005460 0.006079 -0.015425
4.82239 13.52463 12.47603 -0.014080 0.006953 0.022436
6.72047 13.44094 8.39306 0.142620 0.001133 0.014369
4.80034 13.44094 7.02047 0.015272 -0.011011 0.008530
6.69761 13.33211 13.89533 0.016522 -0.031281 -0.012654
4.80033 11.58742 11.10886 0.006263 -0.016664 0.006086
6.72047 11.52081 9.74976 0.110903 -0.071108 0.051437
4.80034 11.52081 5.64686 0.009952 -0.016938 -0.025492
6.22117 11.50271 15.35493 0.010308 0.025785 0.005567
8.64400 2.00227 12.49648 -0.006747 0.009760 -0.041579
10.56074 1.92013 8.39306 -0.158645 -0.012065 -0.039760
8.64061 1.92013 7.02047 -0.032280 -0.000555 -0.107694
10.48268 1.75265 13.95365 0.017121 0.010677 0.014163
8.63815 -0.00987 11.18861 0.027326 0.002592 -0.014805
10.56074 0.00000 9.74976 -0.472724 0.048128 0.005954
8.64061 0.00000 5.64686 0.004349 -0.000051 0.074773
9.87477 -0.05801 15.35309 -0.011412 0.009610 -0.003210
8.60746 5.74415 12.59711 0.018727 -0.010985 -0.002668
10.56074 5.76040 8.39306 0.064425 -0.030682 0.027524
8.64061 5.76040 7.02047 0.027091 -0.011509 0.024097
10.67818 5.67725 13.77412 -0.025775 0.010185 -0.009323
8.64610 3.88996 11.11849 -0.019502 0.007631 -0.001977
10.56074 3.84027 9.74976 -0.069783 -0.105774 -0.016720
8.64061 3.84027 5.64686 -0.023637 -0.010558 0.043328
11.57531 3.70020 14.62815 -0.006051 -0.027430 -0.002032
8.60479 9.56453 12.62913 -0.005572 0.018496 0.001021
10.56074 9.60067 8.39306 0.198636 -0.017822 0.071824
8.64061 9.60067 7.02047 0.006766 0.031774 0.073107
10.48004 9.51465 14.19455 -0.000570 0.001039 -0.005216
8.64016 7.66181 11.20094 0.004114 -0.005457 0.000358
10.56074 7.68054 9.74976 -0.605023 0.076372 0.201527
8.64061 7.68054 5.64686 0.005541 -0.010864 -0.089597
11.28776 7.51393 15.21318 -0.023847 -0.004052 -0.014313
8.64313 13.34277 12.50427 -0.017295 -0.025466 -0.011539
10.56074 13.44094 8.39306 -0.166710 -0.003384 -0.071363
8.64061 13.44094 7.02047 -0.031006 0.082049 -0.097672
10.53246 13.51626 13.92298 0.007679 0.012056 -0.006166
8.65469 11.44695 11.14565 0.001495 -0.025350 0.012818
10.56074 11.52081 9.74976 -0.507548 0.038061 -0.180827
8.64061 11.52081 5.64686 -0.003363 -0.001665 0.039184
11.23918 11.56454 15.17252 0.009028 -0.017722 0.001524
12.47039 1.82096 12.60490 0.000173 -0.004845 -0.023291
14.40101 1.92013 8.39306 0.144001 0.024864 -0.068247
12.48088 1.92013 7.02047 0.038144 -0.000342 0.044150
14.40452 1.94624 13.96526 -0.002151 0.051388 0.015551
12.47848 0.14473 11.03004 -0.008290 -0.001361 -0.005180
14.40101 0.00000 9.74976 0.426616 0.082633 0.028259
12.48088 0.00000 5.64686 -0.009978 -0.002709 -0.034222
15.16241 -0.01142 15.01971 0.027460 0.018175 -0.060649
12.51526 5.51424 12.29370 -0.011909 0.067346 0.016738
14.40101 5.76040 8.39306 -0.060839 -0.017981 0.008512
12.48088 5.76040 7.02047 -0.013306 0.015949 -0.019877
14.27049 5.57698 13.86067 0.012592 -0.014108 0.008800
12.48035 3.60478 11.08416 0.009507 -0.009355 -0.020039
14.40101 3.84027 9.74976 0.062509 -0.154563 -0.009935
12.48088 3.84027 5.64686 -0.032736 0.020544 -0.032560
13.80922 3.77923 15.36351 0.015161 0.004369 0.004822
12.51365 8.16642 13.20675 0.010960 -0.024004 -0.013385
14.40101 9.60067 8.39306 -0.168207 -0.026737 0.051775
12.48088 9.60067 7.02047 -0.026012 -0.004475 -0.023705
14.50281 9.52636 14.21781 -0.008991 0.007848 0.006506
12.48600 7.42299 11.01122 0.001000 -0.021587 0.030219
14.40101 7.68054 9.74976 0.585937 0.088451 0.148087
12.48088 7.68054 5.64686 0.067385 -0.004814 0.070337
13.74678 7.50475 15.19171 -0.004596 -0.002729 -0.031138
12.46713 13.81131 12.55465 -0.021802 0.003154 -0.006955
14.40101 13.44094 8.39306 0.172218 -0.005413 -0.113129
12.48088 13.44094 7.02047 0.027632 -0.009060 0.076357
14.40029 13.43983 13.89498 -0.000386 -0.027406 0.020327
12.47956 12.12656 10.87625 0.020171 0.037534 -0.019982
14.40101 11.52081 9.74976 0.461491 0.058891 -0.191345
12.48088 11.52081 5.64686 -0.000462 -0.029084 -0.066882
13.70081 11.55187 15.23204 0.004236 0.025046 -0.002809
12.49980 10.76496 12.92730 -0.023988 0.012304 0.005127
-----------------------------------------------------------------------------------
total drift: 0.025700 0.003023 0.021230
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7293459515 eV
energy without entropy= -640.7517052996 energy(sigma->0) = -640.73679907
d Force = 0.1593735E-02[ 0.449E-03, 0.274E-02] d Energy = 0.1575964E-02 0.178E-04
d Force = 0.1576584E+01[ 0.162E+01, 0.153E+01] d Ewald = 0.1576507E+01 0.778E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2497: real time 0.2497
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1954: real time 0.1954
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4584: real time 0.4629
LOOP+: cpu time 24.1461: real time 24.3080
----------------------------------------- Iteration 67( 1) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3418: real time 2.3540
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1233
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7122: real time 2.7314
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9731862E-03 (-0.9809404E-02)
number of electron 525.9999911 magnetization
augmentation part -22.6577721 magnetization
free energy = -0.640730325850E+03 energy without entropy= -0.640752174506E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 2.6096: real time 2.6236
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1232
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9797: real time 3.0005
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.6199464E-04 (-0.3391185E-03)
number of electron 525.9999911 magnetization
augmentation part -22.6573752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8399
0.8399
free energy = -0.640730387844E+03 energy without entropy= -0.640753071061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
POTLOK: cpu time 0.2180: real time 0.2180
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5914: real time 2.6060
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1163: real time 0.1244
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 2.9626: real time 2.9851
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2436806E-04 (-0.3689119E-04)
number of electron 525.9999911 magnetization
augmentation part -22.6574577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8487
0.8487 0.8487
free energy = -0.640730412212E+03 energy without entropy= -0.640752501594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5184: real time 2.5333
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1163: real time 0.1244
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 2.8889: real time 2.9118
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.5612019E-06 (-0.1431104E-04)
number of electron 525.9999911 magnetization
augmentation part -22.6574815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8394
1.0756 1.0756 0.3669
free energy = -0.640730412773E+03 energy without entropy= -0.640752825046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 5) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2170
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.9618: real time 1.9765
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 2.2083: real time 2.2231
eigenvalue-minimisations : 504
total energy-change (2. order) : 0.5428963E-05 (-0.6674171E-05)
number of electron 525.9999911 magnetization
augmentation part -22.6574815 magnetization
free energy = -0.640730407344E+03 energy without entropy= -0.640752761897E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5549 2 -88.2833 3 -87.9966 4 -88.6680 5 -88.5517
6 -88.2777 7 -88.3653 8 -88.7784 9 -88.7956 10 -88.2905
11 -87.9931 12 -88.7215 13 -88.3464 14 -88.2853 15 -88.3490
16 -89.0949 17 -89.0308 18 -88.2963 19 -88.0156 20 -88.7423
21 -88.6510 22 -88.3499 23 -88.2984 24 -89.1450 25 -88.6196
26 -88.2988 27 -88.0009 28 -88.6922 29 -88.4902 30 -88.3488
31 -88.3394 32 -89.1219 33 -88.4889 34 -88.2624 35 -88.0044
36 -88.5046 37 -88.1902 38 -88.2987 39 -88.3109 40 -88.9385
41 -88.5008 42 -88.2847 43 -88.0234 44 -88.5134 45 -88.3691
46 -88.2759 47 -88.3166 48 -88.2172 49 -88.4874 50 -88.2854
51 -88.0269 52 -88.5342 53 -88.2594 54 -88.3164 55 -88.4242
56 -88.1246 57 -88.5083 58 -88.2744 59 -88.0175 60 -88.5185
61 -88.3864 62 -88.3326 63 -88.3384 64 -88.2316 65 -88.5037
66 -88.2804 67 -87.9756 68 -88.6007 69 -88.5682 70 -88.3259
71 -88.3352 72 -88.2199 73 -88.6531 74 -88.3195 75 -87.9946
76 -88.7202 77 -88.3534 78 -88.3187 79 -88.3306 80 -88.9708
81 -88.8431 82 -88.3699 83 -88.0282 84 -89.4507 85 -88.5717
86 -88.4419 87 -88.3056 88 -89.0617 89 -88.5446 90 -88.3195
91 -87.9922 92 -88.7147 93 -88.4632 94 -88.4481 95 -88.3599
96 -88.9664 97 -88.4830 98 -88.2682 99 -88.0088 100 -88.5569
101 -88.1957 102 -88.3192 103 -88.3235 104 -88.5248 105 -88.2801
106 -88.3326 107 -88.0038 108 -88.6918 109 -88.3104 110 -88.3116
111 -88.3306 112 -88.1360 113 -89.3478 114 -88.3734 115 -88.0137
116 -89.4627 117 -88.4993 118 -88.4409 119 -88.3646 120 -88.9926
121 -88.6075 122 -88.3076 123 -88.0257 124 -88.7797 125 -88.8221
126 -88.4647 127 -88.3162 128 -88.9820 129-106.5490
E-fermi : 0.6429 XC(G=0): -5.7632 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0356 2.00000
2 -21.0121 2.00000
3 -21.0068 2.00000
4 -20.9754 2.00000
5 -20.9685 2.00000
6 -11.7352 2.00000
7 -11.0568 2.00000
8 -10.8683 2.00000
9 -10.7601 2.00000
10 -10.4859 2.00000
11 -10.4799 2.00000
12 -10.4203 2.00000
13 -10.3205 2.00000
14 -10.0378 2.00000
15 -10.0229 2.00000
16 -9.9919 2.00000
17 -9.9409 2.00000
18 -9.8716 2.00000
19 -9.7451 2.00000
20 -9.5779 2.00000
21 -9.5566 2.00000
22 -9.3952 2.00000
23 -9.3693 2.00000
24 -9.3317 2.00000
25 -9.2962 2.00000
26 -9.2065 2.00000
27 -9.1777 2.00000
28 -9.0058 2.00000
29 -9.0023 2.00000
30 -8.9908 2.00000
31 -8.9134 2.00000
32 -8.8889 2.00000
33 -8.8544 2.00000
34 -8.8039 2.00000
35 -8.7664 2.00000
36 -8.7066 2.00000
37 -8.6604 2.00000
38 -8.6487 2.00000
39 -8.5836 2.00000
40 -8.5310 2.00000
41 -8.4629 2.00000
42 -8.4405 2.00000
43 -8.4369 2.00000
44 -8.4201 2.00000
45 -8.3549 2.00000
46 -8.3361 2.00000
47 -8.2868 2.00000
48 -8.2219 2.00000
49 -8.2069 2.00000
50 -8.2055 2.00000
51 -8.1602 2.00000
52 -8.1216 2.00000
53 -7.9269 2.00000
54 -7.9021 2.00000
55 -7.8053 2.00000
56 -7.8010 2.00000
57 -7.7363 2.00000
58 -7.6980 2.00000
59 -7.5896 2.00000
60 -7.4917 2.00000
61 -7.3305 2.00000
62 -7.2902 2.00000
63 -7.2402 2.00000
64 -7.2167 2.00000
65 -7.1171 2.00000
66 -7.0695 2.00000
67 -7.0471 2.00000
68 -6.9605 2.00000
69 -6.8384 2.00000
70 -6.7997 2.00000
71 -6.6208 2.00000
72 -6.6007 2.00000
73 -6.5770 2.00000
74 -6.4723 2.00000
75 -6.3959 2.00000
76 -6.2849 2.00000
77 -6.2636 2.00000
78 -6.1981 2.00000
79 -6.1551 2.00000
80 -6.1474 2.00000
81 -6.1299 2.00000
82 -6.0287 2.00000
83 -5.9233 2.00000
84 -5.9105 2.00000
85 -5.8853 2.00000
86 -5.7849 2.00000
87 -5.7468 2.00000
88 -5.7241 2.00000
89 -5.7082 2.00000
90 -5.7039 2.00000
91 -5.6821 2.00000
92 -5.6411 2.00000
93 -5.6059 2.00000
94 -5.5608 2.00000
95 -5.5436 2.00000
96 -5.5200 2.00000
97 -5.5076 2.00000
98 -5.4447 2.00000
99 -5.3788 2.00000
100 -5.2931 2.00000
101 -5.2555 2.00000
102 -5.2477 2.00000
103 -5.2275 2.00000
104 -5.0917 2.00000
105 -4.9900 2.00000
106 -4.9132 2.00000
107 -4.7764 2.00000
108 -4.6242 2.00000
109 -4.5176 2.00000
110 -4.5032 2.00000
111 -4.4808 2.00000
112 -4.3878 2.00000
113 -4.3792 2.00000
114 -4.3398 2.00000
115 -4.3197 2.00000
116 -4.2529 2.00000
117 -4.2098 2.00000
118 -4.1901 2.00000
119 -4.0223 2.00000
120 -4.0034 2.00000
121 -3.9184 2.00000
122 -3.8452 2.00000
123 -3.8092 2.00000
124 -3.6894 2.00000
125 -3.5403 2.00000
126 -3.4926 2.00000
127 -3.4359 2.00000
128 -3.3600 2.00000
129 -3.2690 2.00000
130 -3.2543 2.00000
131 -3.2327 2.00000
132 -3.2103 2.00000
133 -3.1680 2.00000
134 -3.1451 2.00000
135 -3.1308 2.00000
136 -3.0848 2.00000
137 -3.0599 2.00000
138 -3.0253 2.00000
139 -3.0039 2.00000
140 -2.9918 2.00000
141 -2.9836 2.00000
142 -2.9479 2.00000
143 -2.9359 2.00000
144 -2.9332 2.00000
145 -2.8819 2.00000
146 -2.8471 2.00000
147 -2.8039 2.00000
148 -2.7527 2.00000
149 -2.7392 2.00000
150 -2.6797 2.00000
151 -2.6572 2.00000
152 -2.6439 2.00000
153 -2.6247 2.00000
154 -2.6123 2.00000
155 -2.5953 2.00000
156 -2.5881 2.00000
157 -2.5527 2.00000
158 -2.5413 2.00000
159 -2.4323 2.00000
160 -2.4247 2.00000
161 -2.4132 2.00000
162 -2.3860 2.00000
163 -2.3705 2.00000
164 -2.3492 2.00000
165 -2.3368 2.00000
166 -2.2805 2.00000
167 -2.2623 2.00000
168 -2.2274 2.00000
169 -2.2091 2.00000
170 -2.1918 2.00000
171 -2.1521 2.00000
172 -2.1339 2.00000
173 -2.0955 2.00000
174 -2.0876 2.00000
175 -2.0628 2.00000
176 -2.0470 2.00000
177 -2.0186 2.00000
178 -1.9820 2.00000
179 -1.9587 2.00000
180 -1.9260 2.00000
181 -1.8799 2.00000
182 -1.8495 2.00000
183 -1.8345 2.00000
184 -1.7903 2.00000
185 -1.6930 2.00000
186 -1.6663 2.00000
187 -1.6443 2.00000
188 -1.6425 2.00000
189 -1.6094 2.00000
190 -1.5719 2.00000
191 -1.5463 2.00000
192 -1.5398 2.00000
193 -1.5223 2.00000
194 -1.5094 2.00000
195 -1.4915 2.00000
196 -1.4156 2.00000
197 -1.4041 2.00000
198 -1.3950 2.00000
199 -1.3572 2.00000
200 -1.3415 2.00000
201 -1.3245 2.00000
202 -1.2921 2.00000
203 -1.2708 2.00000
204 -1.2554 2.00000
205 -1.2433 2.00000
206 -1.2069 2.00000
207 -1.1344 2.00000
208 -1.1187 2.00000
209 -1.0767 2.00000
210 -1.0527 2.00000
211 -1.0227 2.00000
212 -0.9757 2.00000
213 -0.9514 2.00000
214 -0.9421 2.00000
215 -0.8875 2.00000
216 -0.8523 2.00000
217 -0.8287 2.00000
218 -0.8142 2.00000
219 -0.7549 2.00000
220 -0.7487 2.00000
221 -0.7180 2.00000
222 -0.6659 2.00000
223 -0.5879 2.00000
224 -0.5524 2.00000
225 -0.5420 2.00000
226 -0.5208 2.00000
227 -0.4511 2.00000
228 -0.4267 2.00000
229 -0.4126 2.00000
230 -0.3074 2.00000
231 -0.2751 2.00000
232 -0.2297 2.00000
233 -0.2007 2.00000
234 -0.1397 2.00000
235 -0.1291 2.00000
236 -0.0748 2.00000
237 -0.0374 2.00002
238 -0.0065 2.00004
239 0.0353 2.00015
240 0.0544 2.00026
241 0.0626 2.00032
242 0.0766 2.00047
243 0.0999 2.00084
244 0.1242 2.00151
245 0.1389 2.00212
246 0.1733 2.00445
247 0.2175 2.01039
248 0.2516 2.01837
249 0.3719 2.06656
250 0.3729 2.06687
251 0.3817 2.06910
252 0.4031 2.07070
253 0.4141 2.06866
254 0.4409 2.05228
255 0.4961 1.94237
256 0.4976 1.93758
257 0.5075 1.90288
258 0.5118 1.88659
259 0.5246 1.83242
260 0.5341 1.78631
261 0.5482 1.71033
262 0.5638 1.61487
263 0.5768 1.52643
264 0.5977 1.37184
265 0.7752 0.10857
266 0.7959 0.03889
267 0.8459 -0.05323
268 0.9863 -0.03563
269 1.1439 -0.00227
270 1.1800 -0.00097
271 1.2910 -0.00005
272 1.2953 -0.00004
273 1.3498 -0.00001
274 1.3876 -0.00000
275 1.4082 -0.00000
276 1.4183 -0.00000
277 1.4680 -0.00000
278 1.4875 -0.00000
279 1.5044 -0.00000
280 1.5313 -0.00000
281 1.5500 -0.00000
282 1.6148 -0.00000
283 1.6794 -0.00000
284 1.9166 -0.00000
285 1.9386 -0.00000
286 2.0539 -0.00000
287 2.0771 -0.00000
288 2.0954 -0.00000
289 2.1058 -0.00000
290 2.1471 -0.00000
291 2.2427 -0.00000
292 2.2526 -0.00000
293 2.2909 -0.00000
294 2.3234 -0.00000
295 2.3372 -0.00000
296 2.3814 -0.00000
297 2.4062 -0.00000
298 2.4847 -0.00000
299 2.5081 -0.00000
300 2.5877 -0.00000
301 2.6095 -0.00000
302 2.6441 -0.00000
303 2.6625 -0.00000
304 2.6950 -0.00000
305 2.7274 -0.00000
306 2.7453 -0.00000
307 2.8011 -0.00000
308 2.8377 -0.00000
309 2.8678 -0.00000
310 2.8913 -0.00000
311 2.8929 -0.00000
312 2.9222 -0.00000
313 2.9395 -0.00000
314 2.9661 -0.00000
315 3.0258 -0.00000
316 3.0434 -0.00000
317 3.0678 -0.00000
318 3.0841 -0.00000
319 3.0981 -0.00000
320 3.1189 -0.00000
321 3.1295 -0.00000
322 3.1643 -0.00000
323 3.1753 -0.00000
324 3.1870 -0.00000
325 3.2258 -0.00000
326 3.2340 -0.00000
327 3.2656 -0.00000
328 3.2992 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.034 26.560 -0.002 0.001 0.001 -0.004 0.001 0.001
26.560 37.065 -0.003 0.001 0.001 -0.005 0.002 0.002
-0.002 -0.003 4.269 -0.000 -0.000 7.960 -0.001 -0.000
0.001 0.001 -0.000 4.270 0.000 -0.001 7.961 0.000
0.001 0.001 -0.000 0.000 4.270 -0.000 0.000 7.961
-0.004 -0.005 7.960 -0.001 -0.000 14.851 -0.001 -0.000
0.001 0.002 -0.001 7.961 0.000 -0.001 14.854 0.001
0.001 0.002 -0.000 0.000 7.961 -0.000 0.001 14.854
total augmentation occupancy for first ion, spin component: 1
5.792 -2.221 0.049 -0.004 0.072 -0.013 -0.005 -0.023
-2.221 0.990 -0.008 -0.012 -0.061 -0.002 0.010 0.016
0.049 -0.008 3.271 -0.085 0.001 -0.785 0.025 0.000
-0.004 -0.012 -0.085 3.131 -0.021 0.025 -0.764 0.004
0.072 -0.061 0.001 -0.021 3.102 0.000 0.004 -0.749
-0.013 -0.002 -0.785 0.025 0.000 0.198 -0.008 -0.000
-0.005 0.010 0.025 -0.764 0.004 -0.008 0.194 -0.001
-0.023 0.016 0.000 0.004 -0.749 -0.000 -0.001 0.189
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1163: real time 0.1237
FORLOC: cpu time 0.2403: real time 0.2402
FORNL : cpu time 0.4170: real time 0.4192
STRESS: cpu time 1.2819: real time 1.2870
FORCOR: cpu time 0.4583: real time 0.4582
FORHAR: cpu time 0.2783: real time 0.2782
MIXING: cpu time 0.0081: real time 0.0081
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37478.87471 38819.90778-47981.73843 -8.76932 -115.21429 77.70632
Hartree 41078.23144 41722.98121-39866.53585 -6.77680 -68.02873 17.38508
E(xc) -1670.31187 -1671.81258 -1670.64270 -0.01431 -0.10478 -0.38427
Local -85106.68337-87186.40961 81295.97095 15.67623 183.11837 -103.38264
n-local 5046.35182 5148.50695 5019.32968 0.05889 -3.18641 14.42164
augment -575.16936 -593.51169 -577.37692 0.00705 0.87770 -1.46791
Kinetic 3598.39929 3682.55346 3649.92439 0.06673 2.70556 -4.87144
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.6555687 45.8673179 -7.4171055 0.2484795 0.1674070 -0.5932246
in kB -8.6756247 14.9284992 -2.4140556 0.0808730 0.0544862 -0.1930776
external PRESSURE = 1.2796063 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.756E+01 -.105E+02 -.137E+03 0.732E+01 0.112E+02 0.137E+03 0.239E+00 -.692E+00 0.274E+00 -.477E-02 -.122E-03 0.164E-02
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0.673E+01 -.889E+01 -.325E+03 -.594E+01 0.938E+01 0.323E+03 -.752E+00 -.470E+00 0.247E+01 -.440E-02 0.914E-03 0.308E-02
-.244E+01 0.198E+02 -.105E+03 0.269E+01 -.207E+02 0.104E+03 -.263E+00 0.982E+00 0.115E+01 -.108E-02 -.254E-02 -.346E-03
-.536E+01 0.297E+01 0.154E+03 0.545E+01 -.316E+01 -.154E+03 -.146E+00 0.177E+00 -.743E-01 -.993E-02 -.728E-02 0.812E-03
-.175E+00 0.197E+01 0.241E+03 0.150E+00 -.202E+01 -.242E+03 0.163E-01 0.908E-01 0.669E+00 -.400E-02 -.151E-01 -.133E-02
-.486E+02 0.151E+02 -.237E+03 0.471E+02 -.165E+02 0.237E+03 0.149E+01 0.135E+01 0.563E+00 -.238E-02 -.105E-02 0.532E-03
-.599E+00 0.123E+02 -.253E+02 0.582E+00 -.104E+02 0.262E+02 0.279E-01 -.185E+01 -.883E+00 -.161E-02 -.275E-02 -.319E-02
-.817E+01 0.244E-02 0.588E+02 0.814E+01 -.303E+00 -.593E+02 0.924E-01 0.149E+00 0.432E+00 -.784E-02 -.460E-02 -.203E-02
-.141E+00 0.102E+00 0.316E+03 0.155E+00 -.134E+00 -.318E+03 -.427E-01 0.633E-01 0.206E+01 -.449E-02 -.102E-01 0.110E-02
-.306E+02 0.648E+01 -.335E+03 0.313E+02 -.624E+01 0.336E+03 -.752E+00 -.226E+00 -.171E+01 -.115E-02 -.103E-02 -.572E-03
-.201E+01 0.673E+02 -.164E+03 0.215E+01 -.677E+02 0.163E+03 -.128E+00 0.366E+00 0.178E+01 -.110E-02 0.105E-03 0.880E-03
-.678E+01 0.467E+01 0.159E+03 0.689E+01 -.475E+01 -.159E+03 -.273E+00 0.525E-01 0.821E-01 -.784E-02 0.138E-02 0.436E-02
-.171E+00 0.283E+01 0.244E+03 0.129E+00 -.271E+01 -.245E+03 0.200E-01 -.135E+00 0.755E+00 -.375E-02 0.422E-02 0.200E-02
-.106E+03 0.307E+02 -.291E+03 0.106E+03 -.306E+02 0.291E+03 -.347E+00 -.485E-01 -.273E+00 -.218E-02 0.947E-03 0.948E-03
0.682E+00 0.828E+01 0.270E+01 -.454E+00 -.107E+02 -.277E+01 -.225E+00 0.237E+01 0.858E-01 -.185E-02 -.177E-02 0.720E-03
-.151E+02 0.360E+01 0.657E+02 0.147E+02 -.389E+01 -.666E+02 0.963E+00 0.378E+00 0.101E+01 -.572E-02 -.274E-02 0.338E-02
0.520E-01 0.157E+01 0.318E+03 0.153E+00 -.159E+01 -.320E+03 -.133E+00 0.187E-01 0.170E+01 -.397E-02 -.650E-02 0.178E-02
-.530E+02 0.290E+02 -.347E+03 0.542E+02 -.295E+02 0.347E+03 -.119E+01 0.519E+00 -.103E+00 -.133E-02 0.171E-03 0.288E-03
-.408E+00 -.635E+02 -.143E+03 0.300E+00 0.651E+02 0.141E+03 0.873E-01 -.161E+01 0.138E+01 -.190E-03 0.305E-02 -.587E-03
-.953E+01 -.585E+01 0.161E+03 0.976E+01 0.580E+01 -.161E+03 -.464E-01 0.346E-01 -.296E+00 -.122E-01 0.687E-02 -.561E-03
-.131E+00 -.302E+01 0.246E+03 0.159E+00 0.302E+01 -.247E+03 0.464E-02 -.205E-01 0.879E+00 -.398E-02 0.128E-01 -.341E-02
-.327E+02 -.305E+02 -.253E+03 0.334E+02 0.317E+02 0.252E+03 -.656E+00 -.119E+01 0.106E+01 -.378E-02 0.301E-02 0.110E-02
0.237E+00 -.426E+02 0.587E+02 -.283E+00 0.425E+02 -.590E+02 0.675E-01 0.150E+00 0.243E+00 -.159E-02 0.467E-02 -.659E-03
-.223E+02 0.536E+01 0.803E+02 0.227E+02 -.486E+01 -.814E+02 0.832E-01 -.450E+00 0.865E+00 -.647E-02 0.502E-02 0.236E-02
-.140E+00 0.155E+00 0.320E+03 0.155E+00 -.153E+00 -.322E+03 -.113E-01 -.416E-01 0.223E+01 -.398E-02 0.101E-01 0.126E-02
-.646E+02 -.319E+02 -.387E+03 0.655E+02 0.320E+02 0.388E+03 -.932E+00 -.653E-01 -.893E+00 -.145E-02 0.270E-02 -.213E-03
-.530E+01 0.742E+01 -.476E+03 0.521E+01 -.483E+01 0.469E+03 0.685E-01 -.258E+01 0.744E+01 -.237E-02 0.718E-03 0.927E-02
-----------------------------------------------------------------------------------------------
0.132E+02 0.302E+01 -.764E+02 0.142E-12 0.139E-12 0.568E-12 -.131E+02 -.305E+01 0.762E+02 -.517E-02 0.254E-01 0.195E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92958 1.99388 12.50847 0.002634 0.031077 -0.001817
2.88020 1.92013 8.39306 -0.100471 0.002529 0.032522
0.96007 1.92013 7.02047 -0.018544 -0.006872 -0.117140
2.88267 1.93143 13.85329 0.005127 -0.033151 0.013020
0.95613 -0.00165 11.18020 -0.004084 -0.014049 -0.002586
2.88020 0.00000 9.74976 -0.444717 -0.012456 -0.039452
0.96007 0.00000 5.64686 0.062034 -0.003517 0.110746
2.07856 -0.01383 14.84923 0.006217 0.004158 0.045517
0.93415 5.73816 12.59542 0.006569 -0.007340 -0.001524
2.88020 5.76040 8.39306 -0.046077 -0.027034 0.057063
0.96007 5.76040 7.02047 -0.019147 -0.031058 0.023798
2.95085 5.73821 13.88152 -0.023688 -0.006505 -0.007387
0.95864 3.88320 11.12109 0.009471 -0.009443 -0.011251
2.88020 3.84027 9.74976 -0.042259 0.004750 -0.028793
0.96007 3.84027 5.64686 0.057745 0.011249 0.057666
3.99518 3.81949 14.65639 0.010496 -0.000838 0.002545
0.96075 9.56319 12.60038 0.020072 0.007946 0.000706
2.88020 9.60067 8.39306 -0.015420 0.015923 0.076081
0.96007 9.60067 7.02047 -0.038009 0.041851 0.078144
2.97501 9.59230 13.86947 0.012430 -0.007333 -0.005178
0.95372 7.64986 11.19648 -0.008026 0.001589 -0.026665
2.88020 7.68054 9.74976 -0.356359 0.006026 0.050605
0.96007 7.68054 5.64686 -0.009147 -0.001964 -0.111068
4.04167 7.65693 14.59076 0.001419 -0.003812 -0.001362
0.94683 13.34760 12.48847 0.020468 -0.018771 0.008097
2.88020 13.44094 8.39306 -0.134192 0.016746 0.055092
0.96007 13.44094 7.02047 -0.049908 0.051590 -0.090416
2.88325 13.40435 13.86153 -0.002216 0.009665 -0.014053
0.94917 11.44765 11.13726 -0.005206 -0.001297 -0.001610
2.88020 11.52081 9.74976 -0.098924 -0.094663 -0.010947
0.96007 11.52081 5.64686 0.038721 -0.002767 0.017209
3.99247 11.51456 14.67363 -0.009586 0.020790 -0.025749
4.82233 1.82224 12.47219 -0.010968 -0.000098 0.017593
6.72047 1.92013 8.39306 0.113813 0.014079 0.008138
4.80034 1.92013 7.02047 0.012729 0.003864 -0.011428
6.70424 2.00880 13.88279 -0.007074 -0.006596 0.010405
4.79787 -0.00902 11.05006 0.002202 0.010582 -0.005869
6.72047 0.00000 9.74976 0.355777 -0.039624 0.002713
4.80034 0.00000 5.64686 0.014644 -0.004125 -0.007181
7.66417 -0.01236 14.59633 0.006121 0.001814 0.027356
4.85353 5.73666 12.38272 0.021136 -0.010850 0.005502
6.72047 5.76040 8.39306 0.038764 -0.007356 0.014869
4.80034 5.76040 7.02047 -0.002585 -0.015903 -0.069648
6.62398 5.73422 13.94228 0.003815 0.004771 -0.006328
4.79905 3.76919 11.10969 -0.000385 0.006470 -0.000954
6.72047 3.84027 9.74976 0.014714 -0.009622 0.009862
4.80034 3.84027 5.64686 0.018627 0.012039 0.000885
6.22526 3.83251 15.34651 -0.020598 -0.012214 -0.013035
4.85592 9.61599 12.36283 0.000214 0.002198 -0.003756
6.72047 9.60067 8.39306 0.004072 -0.012054 0.035053
4.80034 9.60067 7.02047 -0.005107 0.013520 -0.032754
6.60280 9.60115 13.94088 0.012870 -0.015656 0.010226
4.80473 7.67362 11.06352 -0.000438 -0.006396 0.017750
6.72047 7.68054 9.74976 0.382113 0.035917 0.016937
4.80034 7.68054 5.64686 0.029537 -0.002811 0.126222
6.24290 7.66584 15.28976 -0.004783 0.005634 -0.015667
4.82257 13.52411 12.47616 -0.014788 0.007973 0.019455
6.72047 13.44094 8.39306 0.142046 0.000924 0.014635
4.80034 13.44094 7.02047 0.015581 -0.010669 0.009537
6.69747 13.33089 13.89537 0.018144 -0.029504 -0.011989
4.80032 11.58699 11.10877 0.006177 -0.014667 0.007260
6.72047 11.52081 9.74976 0.110138 -0.072434 0.050187
4.80034 11.52081 5.64686 0.010122 -0.017070 -0.026348
6.22197 11.50169 15.35562 0.007451 0.026298 0.004475
8.64447 2.00169 12.49626 -0.007429 0.009574 -0.036981
10.56074 1.92013 8.39306 -0.159214 -0.011942 -0.039956
8.64061 1.92013 7.02047 -0.033170 -0.000088 -0.107623
10.48231 1.75075 13.95467 0.014129 0.009344 0.008826
8.63821 -0.01003 11.18847 0.026370 0.000352 -0.015172
10.56074 0.00000 9.74976 -0.472665 0.046620 0.004979
8.64061 0.00000 5.64686 0.004748 -0.000329 0.074838
9.87429 -0.06016 15.35369 -0.010233 0.009848 -0.003482
8.60778 5.74399 12.59690 0.016256 -0.010605 -0.002405
10.56074 5.76040 8.39306 0.065084 -0.030974 0.027272
8.64061 5.76040 7.02047 0.027050 -0.011684 0.024137
10.67846 5.67623 13.77338 -0.026278 0.008285 -0.009461
8.64606 3.88962 11.11874 -0.018037 0.008113 -0.004715
10.56074 3.84027 9.74976 -0.070363 -0.106819 -0.015828
8.64061 3.84027 5.64686 -0.022911 -0.010897 0.043079
11.57501 3.69837 14.62667 -0.004702 -0.023773 0.000269
8.60481 9.56423 12.62940 -0.004817 0.016120 -0.000117
10.56074 9.60067 8.39306 0.199013 -0.017529 0.071282
8.64061 9.60067 7.02047 0.006792 0.032371 0.072943
10.48018 9.51322 14.19475 -0.003585 -0.002028 -0.005007
8.64013 7.66172 11.20077 0.004682 -0.005521 0.001602
10.56074 7.68054 9.74976 -0.606019 0.076403 0.200843
8.64061 7.68054 5.64686 0.004914 -0.011005 -0.089342
11.28720 7.51212 15.21344 -0.019078 -0.002410 -0.015183
8.64264 13.34227 12.50377 -0.014637 -0.025234 -0.008374
10.56074 13.44094 8.39306 -0.166938 -0.003456 -0.071276
8.64061 13.44094 7.02047 -0.031399 0.082132 -0.097378
10.53214 13.51429 13.92309 0.006780 0.014755 -0.007462
8.65444 11.44621 11.14560 0.003993 -0.023263 0.011544
10.56074 11.52081 9.74976 -0.507363 0.037239 -0.179135
8.64061 11.52081 5.64686 -0.002968 -0.002022 0.039082
11.23907 11.56297 15.17304 0.007074 -0.016881 0.001966
12.46963 1.81942 12.60494 0.001396 -0.005989 -0.021397
14.40101 1.92013 8.39306 0.144382 0.025459 -0.068053
12.48088 1.92013 7.02047 0.038747 -0.000406 0.043652
14.40388 1.94589 13.96491 -0.003633 0.053826 0.012316
12.47848 0.14304 11.03008 -0.008739 -0.000959 -0.002459
14.40101 0.00000 9.74976 0.427838 0.081238 0.028232
12.48088 0.00000 5.64686 -0.010162 -0.002785 -0.033929
15.16792 -0.01318 15.00948 0.027892 0.016531 -0.065645
12.51510 5.51354 12.29266 -0.009895 0.058433 0.017847
14.40101 5.76040 8.39306 -0.061289 -0.017941 0.008851
12.48088 5.76040 7.02047 -0.013521 0.017402 -0.020142
14.27029 5.57555 13.86030 0.011539 -0.015548 0.008082
12.48033 3.60302 11.08404 0.009041 -0.002400 -0.020487
14.40101 3.84027 9.74976 0.062863 -0.156439 -0.008866
12.48088 3.84027 5.64686 -0.033148 0.020803 -0.032416
13.80855 3.77797 15.36343 0.015666 0.007345 0.007735
12.51424 8.16332 13.20674 0.008529 -0.018825 -0.005603
14.40101 9.60067 8.39306 -0.168020 -0.026270 0.051975
12.48088 9.60067 7.02047 -0.026231 -0.005383 -0.024114
14.50290 9.52389 14.21806 -0.007985 0.011427 0.006621
12.48600 7.42227 11.01097 0.001773 -0.020155 0.023586
14.40101 7.68054 9.74976 0.586019 0.087776 0.147437
12.48088 7.68054 5.64686 0.067626 -0.004899 0.071033
13.74696 7.50262 15.19208 -0.007845 -0.002506 -0.029839
12.46696 13.80958 12.55500 -0.021113 0.003433 -0.006334
14.40101 13.44094 8.39306 0.172006 -0.005864 -0.112790
12.48088 13.44094 7.02047 0.028042 -0.008701 0.075772
14.40055 13.43539 13.89402 -0.003557 -0.024960 0.022179
12.47957 12.12426 10.87768 0.020003 0.037953 -0.023813
14.40101 11.52081 9.74976 0.460556 0.057752 -0.190732
12.48088 11.52081 5.64686 -0.000550 -0.029581 -0.066176
13.70065 11.54947 15.23345 0.007273 0.022822 -0.003563
12.49970 10.76234 12.92834 -0.022086 0.011267 0.001355
-----------------------------------------------------------------------------------
total drift: 0.026339 0.000048 0.020347
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7304073445 eV
energy without entropy= -640.7527618973 energy(sigma->0) = -640.73785886
d Force = 0.1063651E-02[ 0.107E-02, 0.106E-02] d Energy = 0.1061393E-02 0.226E-05
d Force = 0.5839502E-01[ 0.623E-01, 0.545E-01] d Ewald = 0.5839120E-01 0.382E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2494: real time 0.2493
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001061 1 .order -0.001064 -0.001057 -0.001071
(g-gl).g = 0.248E-02 g.g = 0.243E-02 gl.gl = 0.132E-02
g(Force) = 0.243E-02 g(Stress)= 0.000E+00 ortho = 0.165E-03
gamma = 1.88514
trial = 0.38499
opt step = 1.53997 (harmonic = 1.53997) maximal distance =0.02629230
next E = -640.733684 (d E = -0.00434)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1949: real time 0.1949
FEWALD: cpu time 0.0144: real time 0.0144
ORTHCH: cpu time 0.4489: real time 0.4543
LOOP+: cpu time 17.5036: real time 17.6237
----------------------------------------- Iteration 68( 1) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2175
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3416: real time 2.3549
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1232
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7123: real time 2.7322
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2616845E-02 (-0.8815815E-01)
number of electron 525.9999886 magnetization
augmentation part -22.6585067 magnetization
free energy = -0.640733029618E+03 energy without entropy= -0.640753289370E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5757: real time 2.5898
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1235
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9457: real time 2.9673
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.4780097E-03 (-0.3035622E-02)
number of electron 525.9999886 magnetization
augmentation part -22.6569436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8378
0.8378
free energy = -0.640733507628E+03 energy without entropy= -0.640757263627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5848: real time 2.5981
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1163: real time 0.1236
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 2.9553: real time 2.9758
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1353104E-03 (-0.3097853E-03)
number of electron 525.9999886 magnetization
augmentation part -22.6574067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8599
0.9420 0.7777
free energy = -0.640733642939E+03 energy without entropy= -0.640754635140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2171
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7479: real time 2.7616
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1249
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.1181: real time 3.1406
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1181190E-04 (-0.1026409E-03)
number of electron 525.9999886 magnetization
augmentation part -22.6574651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8533
1.1709 0.9911 0.3977
free energy = -0.640733631127E+03 energy without entropy= -0.640756200201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 5) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2169
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6163: real time 2.6314
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1159: real time 0.1225
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 2.9865: real time 3.0081
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.4762047E-04 (-0.6675005E-04)
number of electron 525.9999886 magnetization
augmentation part -22.6573822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9840
1.8596 1.0776 0.6963 0.3026
free energy = -0.640733583506E+03 energy without entropy= -0.640755939062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 6) ---------------------------------------
POTLOK: cpu time 0.2169: real time 0.2168
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6234: real time 2.6376
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1168: real time 0.1245
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 2.9950: real time 3.0169
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1503472E-04 (-0.2873102E-04)
number of electron 525.9999886 magnetization
augmentation part -22.6574400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0230
2.4570 1.0907 0.8206 0.4624 0.2842
free energy = -0.640733568471E+03 energy without entropy= -0.640755321807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 7) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2169
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.1920: real time 2.2068
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 2.4384: real time 2.4532
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1095104E-06 (-0.7449812E-05)
number of electron 525.9999886 magnetization
augmentation part -22.6574400 magnetization
free energy = -0.640733568581E+03 energy without entropy= -0.640755579276E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5550 2 -88.2828 3 -87.9958 4 -88.6660 5 -88.5499
6 -88.2768 7 -88.3643 8 -88.7395 9 -88.7962 10 -88.2893
11 -87.9929 12 -88.7203 13 -88.3458 14 -88.2854 15 -88.3480
16 -89.0918 17 -89.0314 18 -88.2951 19 -88.0151 20 -88.7408
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1240
FORLOC: cpu time 0.2401: real time 0.2400
FORNL : cpu time 0.4149: real time 0.4177
STRESS: cpu time 1.2816: real time 1.2858
FORCOR: cpu time 0.4587: real time 0.4585
FORHAR: cpu time 0.2784: real time 0.2784
MIXING: cpu time 0.0090: real time 0.0090
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FORCE on cell =-STRESS in cart. coord. units (eV):
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Total -26.6819576 45.7813144 -7.3844993 0.2805654 0.3535224 -0.6306345
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.134E+02 0.320E+01 -.759E+02 0.284E-12 -.746E-13 0.165E-11 -.134E+02 -.319E+01 0.762E+02 0.657E-02 -.702E-02 -.225E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92950 1.99010 12.50887 0.011066 0.035423 0.001370
2.88020 1.92013 8.39306 -0.100384 0.001504 0.031297
0.96007 1.92013 7.02047 -0.017933 -0.005794 -0.117217
2.88185 1.92660 13.85395 0.010832 -0.032622 0.016409
0.95577 -0.00386 11.18053 0.002690 -0.012205 -0.014262
2.88020 0.00000 9.74976 -0.445957 -0.014344 -0.035907
0.96007 0.00000 5.64686 0.060868 -0.003967 0.110603
2.09648 -0.01761 14.86895 0.019634 -0.000356 0.059269
0.93430 5.73574 12.59650 0.005191 -0.009532 -0.013175
2.88020 5.76040 8.39306 -0.045889 -0.027470 0.057860
0.96007 5.76040 7.02047 -0.018483 -0.030934 0.023629
2.95038 5.73613 13.88257 -0.011931 -0.004649 -0.002860
0.95872 3.88010 11.12213 0.006908 -0.001468 -0.015641
2.88020 3.84027 9.74976 -0.046144 0.002633 -0.024223
0.96007 3.84027 5.64686 0.056962 0.010179 0.057590
3.99698 3.81674 14.65436 -0.000146 -0.014490 0.001765
0.96075 9.56015 12.60079 0.018666 0.008852 0.000118
2.88020 9.60067 8.39306 -0.014836 0.016735 0.075770
0.96007 9.60067 7.02047 -0.038202 0.042273 0.077641
2.97469 9.58903 13.87017 0.020963 0.002426 0.001990
0.95316 7.64754 11.19652 -0.001844 -0.001380 -0.025344
2.88020 7.68054 9.74976 -0.357214 0.002947 0.053223
0.96007 7.68054 5.64686 -0.007343 -0.002903 -0.110693
4.04259 7.65431 14.59183 -0.005711 -0.006752 -0.004957
0.94972 13.34507 12.48657 0.016153 -0.026091 0.016103
2.88020 13.44094 8.39306 -0.134075 0.017198 0.054488
0.96007 13.44094 7.02047 -0.049768 0.052288 -0.089762
2.88396 13.40201 13.86117 -0.006896 0.026482 -0.004731
0.94949 11.44440 11.13701 -0.007866 -0.000153 -0.005497
2.88020 11.52081 9.74976 -0.099019 -0.100866 -0.013482
0.96007 11.52081 5.64686 0.038359 -0.003574 0.017679
3.99365 11.51199 14.67484 -0.011930 0.017537 -0.030656
4.82337 1.82212 12.47294 -0.018714 -0.002925 0.014385
6.72047 1.92013 8.39306 0.114785 0.012977 0.007801
4.80034 1.92013 7.02047 0.014015 0.005165 -0.012266
6.70574 2.00719 13.88295 -0.003932 -0.011310 0.004359
4.79784 -0.00963 11.05057 0.004605 0.009167 -0.002453
6.72047 0.00000 9.74976 0.351058 -0.040200 0.003643
4.80034 0.00000 5.64686 0.013548 -0.004604 -0.005328
7.66363 -0.01545 14.59594 0.002265 -0.001278 0.025927
4.85302 5.73628 12.38324 0.024780 -0.008631 0.004567
6.72047 5.76040 8.39306 0.040227 -0.007492 0.015131
4.80034 5.76040 7.02047 -0.004229 -0.014531 -0.069251
6.62489 5.73276 13.94214 0.004183 0.005581 -0.009723
4.79935 3.76897 11.10937 -0.004234 0.005202 0.005660
6.72047 3.84027 9.74976 0.018492 -0.010576 0.010413
4.80034 3.84027 5.64686 0.019045 0.012333 0.000567
6.22722 3.83084 15.34601 -0.026578 -0.008702 -0.012533
4.85476 9.61567 12.36347 0.005590 -0.003426 -0.007307
6.72047 9.60067 8.39306 0.004820 -0.012794 0.034443
4.80034 9.60067 7.02047 -0.006506 0.012644 -0.033286
6.60268 9.59985 13.94035 0.011144 -0.017225 0.013607
4.80486 7.67342 11.06367 -0.001406 -0.007455 0.019293
6.72047 7.68054 9.74976 0.378960 0.036249 0.015761
4.80034 7.68054 5.64686 0.032443 -0.003250 0.126457
6.24412 7.66451 15.28961 -0.003343 0.003939 -0.016020
4.82311 13.52254 12.47654 -0.017843 0.010195 0.010460
6.72047 13.44094 8.39306 0.143205 0.000703 0.014727
4.80034 13.44094 7.02047 0.016812 -0.012095 0.009571
6.69704 13.32724 13.89551 0.020826 -0.022202 -0.009797
4.80027 11.58572 11.10848 0.006906 -0.007853 0.009985
6.72047 11.52081 9.74976 0.106172 -0.077252 0.046416
4.80034 11.52081 5.64686 0.010606 -0.018548 -0.026898
6.22437 11.49864 15.35768 -0.002261 0.028440 0.001100
8.64589 1.99998 12.49558 -0.010196 0.009314 -0.022654
10.56074 1.92013 8.39306 -0.159173 -0.012060 -0.039634
8.64061 1.92013 7.02047 -0.034830 0.001590 -0.106851
10.48123 1.74503 13.95770 0.005470 0.005771 -0.007276
8.63839 -0.01053 11.18806 0.023909 -0.006681 -0.016488
10.56074 0.00000 9.74976 -0.472731 0.041499 0.001556
8.64061 0.00000 5.64686 0.007024 -0.000989 0.074463
9.87285 -0.06659 15.35550 -0.005968 0.010104 -0.003514
8.60873 5.74352 12.59627 0.007345 -0.010655 -0.001959
10.56074 5.76040 8.39306 0.066400 -0.032075 0.027406
8.64061 5.76040 7.02047 0.027161 -0.011473 0.025577
10.67929 5.67319 13.77114 -0.029482 0.001854 -0.009149
8.64593 3.88861 11.11949 -0.013398 0.009430 -0.013163
10.56074 3.84027 9.74976 -0.072632 -0.110027 -0.013563
8.64061 3.84027 5.64686 -0.020307 -0.011803 0.041379
11.57412 3.69286 14.62223 -0.000907 -0.011958 0.008121
8.60486 9.56334 12.63019 -0.003194 0.008799 -0.003657
10.56074 9.60067 8.39306 0.199378 -0.017225 0.070282
8.64061 9.60067 7.02047 0.006792 0.032714 0.073822
10.48062 9.50895 14.19535 -0.012711 -0.010567 -0.004006
8.64003 7.66145 11.20025 0.006677 -0.005725 0.005754
10.56074 7.68054 9.74976 -0.609166 0.076612 0.198823
8.64061 7.68054 5.64686 0.003272 -0.011628 -0.090228
11.28554 7.50672 15.21424 -0.005146 0.002991 -0.017927
8.64115 13.34077 12.50230 -0.005370 -0.024472 0.000919
10.56074 13.44094 8.39306 -0.166167 -0.003502 -0.069656
8.64061 13.44094 7.02047 -0.032000 0.081998 -0.095793
10.53119 13.50835 13.92344 0.004138 0.023945 -0.011475
8.65369 11.44399 11.14543 0.011325 -0.016254 0.007321
10.56074 11.52081 9.74976 -0.506337 0.035045 -0.174113
8.64061 11.52081 5.64686 -0.001395 -0.003118 0.037476
11.23874 11.55828 15.17461 0.001394 -0.015852 0.004955
12.46736 1.81480 12.60507 0.005368 -0.008518 -0.017547
14.40101 1.92013 8.39306 0.142561 0.026979 -0.067193
12.48088 1.92013 7.02047 0.040639 -0.000491 0.043971
14.40193 1.94485 13.96388 -0.007032 0.060903 0.002701
12.47849 0.13798 11.03017 -0.010262 -0.000841 0.004743
14.40101 0.00000 9.74976 0.432057 0.076725 0.027807
12.48088 0.00000 5.64686 -0.010924 -0.002781 -0.034962
15.18446 -0.01845 14.97880 0.033469 0.010347 -0.079865
12.51462 5.51145 12.28954 -0.003299 0.029762 0.021678
14.40101 5.76040 8.39306 -0.063803 -0.018041 0.010010
12.48088 5.76040 7.02047 -0.014187 0.016279 -0.019831
14.26968 5.57127 13.85921 0.008105 -0.020426 0.005605
12.48025 3.59773 11.08370 0.007863 0.018863 -0.021709
14.40101 3.84027 9.74976 0.065542 -0.162448 -0.005725
12.48088 3.84027 5.64686 -0.034692 0.019644 -0.033517
13.80652 3.77419 15.36320 0.015328 0.016115 0.018072
12.51602 8.15399 13.20672 0.000973 -0.003254 0.019002
14.40101 9.60067 8.39306 -0.168488 -0.025695 0.052507
12.48088 9.60067 7.02047 -0.026951 -0.003328 -0.023995
14.50314 9.51649 14.21880 -0.007585 0.024507 0.006895
12.48599 7.42012 11.01025 0.004197 -0.014916 0.003368
14.40101 7.68054 9.74976 0.587339 0.085892 0.145436
12.48088 7.68054 5.64686 0.067731 -0.005463 0.072444
13.74749 7.49625 15.19322 -0.017343 -0.003221 -0.023534
12.46647 13.80437 12.55605 -0.018283 0.004044 -0.006135
14.40101 13.44094 8.39306 0.168674 -0.007509 -0.111011
12.48088 13.44094 7.02047 0.029312 -0.007637 0.075900
14.40133 13.42208 13.89112 -0.013857 -0.014655 0.026169
12.47961 12.11738 10.88194 0.018816 0.040392 -0.035840
14.40101 11.52081 9.74976 0.458208 0.055024 -0.188824
12.48088 11.52081 5.64686 -0.001028 -0.029353 -0.066250
13.70017 11.54226 15.23767 0.016080 0.016819 -0.005640
12.49942 10.75447 12.93147 -0.015866 0.013506 -0.009281
-----------------------------------------------------------------------------------
total drift: 0.024498 -0.000600 0.019300
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7335685810 eV
energy without entropy= -640.7555792763 energy(sigma->0) = -640.74090548
d Force = 0.3227185E-02[ 0.324E-02, 0.321E-02] d Energy = 0.3161236E-02 0.659E-04
d Force = 0.2227139E+00[ 0.258E+00, 0.187E+00] d Ewald = 0.2226579E+00 0.559E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2494: real time 0.2493
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1949: real time 0.1948
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4497: real time 0.4554
LOOP+: cpu time 23.9026: real time 24.0656
----------------------------------------- Iteration 69( 1) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3149: real time 2.3279
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1159: real time 0.1232
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6846: real time 2.7048
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3992562E-02 (-0.3533403E+00)
number of electron 525.9999853 magnetization
augmentation part -22.6597316 magnetization
free energy = -0.640737561034E+03 energy without entropy= -0.640755726969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
POTLOK: cpu time 0.2166: real time 0.2166
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.5853: real time 2.5996
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1241
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9547: real time 2.9768
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2308525E-02 (-0.1243036E-01)
number of electron 525.9999852 magnetization
augmentation part -22.6565557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8388
0.8388
free energy = -0.640739869558E+03 energy without entropy= -0.640765081046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
POTLOK: cpu time 0.2168: real time 0.2167
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6038: real time 2.6178
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1166: real time 0.1247
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 2.9740: real time 2.9960
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.6373280E-03 (-0.1277725E-02)
number of electron 525.9999853 magnetization
augmentation part -22.6576901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8276
0.8900 0.7653
free energy = -0.640740506886E+03 energy without entropy= -0.640759441550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
POTLOK: cpu time 0.2163: real time 0.2163
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7297: real time 2.7443
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1240
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 3.0991: real time 3.1215
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1573090E-03 (-0.4857291E-03)
number of electron 525.9999853 magnetization
augmentation part -22.6578228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8224
1.0542 1.0542 0.3586
free energy = -0.640740349577E+03 energy without entropy= -0.640762774613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 5) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2166
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6043: real time 2.6190
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1243
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 2.9747: real time 2.9973
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2476546E-03 (-0.2545679E-03)
number of electron 525.9999853 magnetization
augmentation part -22.6576754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9745
1.7780 1.1197 0.7059 0.2943
free energy = -0.640740101923E+03 energy without entropy= -0.640762574988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 6) ---------------------------------------
POTLOK: cpu time 0.2166: real time 0.2165
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6211: real time 2.6365
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1233
MIXING: cpu time 0.0090: real time 0.0090
--------------------------------------------
LOOP: cpu time 2.9924: real time 3.0148
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.3977381E-04 (-0.9336831E-04)
number of electron 525.9999853 magnetization
augmentation part -22.6578285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0267
2.4421 1.0970 0.8389 0.4702 0.2854
free energy = -0.640740062149E+03 energy without entropy= -0.640760662491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 7) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5043: real time 2.5167
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1238
MIXING: cpu time 0.0089: real time 0.0089
--------------------------------------------
LOOP: cpu time 2.8763: real time 2.8961
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6983923E-05 (-0.3142593E-04)
number of electron 525.9999853 magnetization
augmentation part -22.6577861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9698
2.4532 1.1174 0.7662 0.7662 0.4279 0.2878
free energy = -0.640740069133E+03 energy without entropy= -0.640761625936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 8) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.2596: real time 2.2740
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1229
MIXING: cpu time 0.0094: real time 0.0094
--------------------------------------------
LOOP: cpu time 2.6318: real time 2.6528
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2563320E-06 (-0.1274649E-04)
number of electron 525.9999853 magnetization
augmentation part -22.6577530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9653
2.4087 1.2898 1.0062 1.0062 0.4385 0.2861 0.3213
free energy = -0.640740069389E+03 energy without entropy= -0.640761752846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 9) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.8314: real time 1.8447
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 2.0779: real time 2.0912
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.7794573E-05 (-0.2943442E-05)
number of electron 525.9999853 magnetization
augmentation part -22.6577530 magnetization
free energy = -0.640740077184E+03 energy without entropy= -0.640761716647E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5555 2 -88.2839 3 -87.9959 4 -88.6589 5 -88.5490
6 -88.2765 7 -88.3649 8 -88.6623 9 -88.7980 10 -88.2884
11 -87.9941 12 -88.7183 13 -88.3460 14 -88.2866 15 -88.3484
16 -89.0857 17 -89.0329 18 -88.2937 19 -88.0155 20 -88.7378
21 -88.6528 22 -88.3505 23 -88.2997 24 -89.1410 25 -88.6224
26 -88.3000 27 -88.0015 28 -88.6794 29 -88.4858 30 -88.3474
31 -88.3400 32 -89.1168 33 -88.4845 34 -88.2620 35 -88.0053
36 -88.5025 37 -88.1885 38 -88.2982 39 -88.3129 40 -88.9375
41 -88.5009 42 -88.2856 43 -88.0221 44 -88.5106 45 -88.3683
46 -88.2765 47 -88.3179 48 -88.2137 49 -88.4827 50 -88.2841
51 -88.0249 52 -88.5285 53 -88.2554 54 -88.3138 55 -88.4217
56 -88.1209 57 -88.4949 58 -88.2745 59 -88.0186 60 -88.5128
61 -88.3811 62 -88.3305 63 -88.3388 64 -88.2265 65 -88.5026
66 -88.2834 67 -87.9757 68 -88.6065 69 -88.5693 70 -88.3267
71 -88.3369 72 -88.2208 73 -88.6497 74 -88.3221 75 -87.9957
76 -88.7229 77 -88.3557 78 -88.3211 79 -88.3304 80 -88.9756
81 -88.8427 82 -88.3697 83 -88.0273 84 -89.4516 85 -88.5707
86 -88.4453 87 -88.3065 88 -89.0650 89 -88.5482 90 -88.3211
91 -87.9926 92 -88.7181 93 -88.4619 94 -88.4477 95 -88.3601
96 -88.9729 97 -88.4976 98 -88.2688 99 -88.0083 100 -88.5643
101 -88.2098 102 -88.3223 103 -88.3234 104 -88.6227 105 -88.2878
106 -88.3365 107 -88.0057 108 -88.7015 109 -88.3225 110 -88.3143
111 -88.3314 112 -88.1465 113 -89.3614 114 -88.3744 115 -88.0154
116 -89.4642 117 -88.5075 118 -88.4426 119 -88.3702 120 -88.9973
121 -88.6088 122 -88.3083 123 -88.0247 124 -88.7915 125 -88.8164
126 -88.4628 127 -88.3169 128 -88.9977 129-106.5561
E-fermi : 0.6426 XC(G=0): -5.7618 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0419 2.00000
2 -21.0194 2.00000
3 -21.0145 2.00000
4 -20.9835 2.00000
5 -20.9765 2.00000
6 -11.7439 2.00000
7 -11.0526 2.00000
8 -10.8761 2.00000
9 -10.7633 2.00000
10 -10.4843 2.00000
11 -10.4795 2.00000
12 -10.4163 2.00000
13 -10.3179 2.00000
14 -10.0370 2.00000
15 -10.0216 2.00000
16 -9.9922 2.00000
17 -9.9433 2.00000
18 -9.8716 2.00000
19 -9.7469 2.00000
20 -9.5768 2.00000
21 -9.5558 2.00000
22 -9.4022 2.00000
23 -9.3694 2.00000
24 -9.3335 2.00000
25 -9.2966 2.00000
26 -9.2088 2.00000
27 -9.1787 2.00000
28 -9.0069 2.00000
29 -9.0025 2.00000
30 -8.9916 2.00000
31 -8.9123 2.00000
32 -8.8904 2.00000
33 -8.8550 2.00000
34 -8.8058 2.00000
35 -8.7667 2.00000
36 -8.7049 2.00000
37 -8.6576 2.00000
38 -8.6467 2.00000
39 -8.5852 2.00000
40 -8.5318 2.00000
41 -8.4625 2.00000
42 -8.4422 2.00000
43 -8.4378 2.00000
44 -8.4208 2.00000
45 -8.3547 2.00000
46 -8.3382 2.00000
47 -8.2852 2.00000
48 -8.2222 2.00000
49 -8.2122 2.00000
50 -8.2054 2.00000
51 -8.1584 2.00000
52 -8.1179 2.00000
53 -7.9204 2.00000
54 -7.9072 2.00000
55 -7.8053 2.00000
56 -7.8014 2.00000
57 -7.7363 2.00000
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62 -7.2911 2.00000
63 -7.2411 2.00000
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66 -7.0695 2.00000
67 -7.0483 2.00000
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69 -6.8387 2.00000
70 -6.8065 2.00000
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72 -6.6009 2.00000
73 -6.5782 2.00000
74 -6.4734 2.00000
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77 -6.2677 2.00000
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83 -5.9227 2.00000
84 -5.9015 2.00000
85 -5.8890 2.00000
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87 -5.7455 2.00000
88 -5.7255 2.00000
89 -5.7079 2.00000
90 -5.7041 2.00000
91 -5.6805 2.00000
92 -5.6413 2.00000
93 -5.6072 2.00000
94 -5.5620 2.00000
95 -5.5429 2.00000
96 -5.5207 2.00000
97 -5.5076 2.00000
98 -5.4463 2.00000
99 -5.3777 2.00000
100 -5.2891 2.00000
101 -5.2537 2.00000
102 -5.2475 2.00000
103 -5.2282 2.00000
104 -5.0929 2.00000
105 -4.9896 2.00000
106 -4.9124 2.00000
107 -4.7747 2.00000
108 -4.6241 2.00000
109 -4.5234 2.00000
110 -4.5029 2.00000
111 -4.4863 2.00000
112 -4.3864 2.00000
113 -4.3795 2.00000
114 -4.3392 2.00000
115 -4.3213 2.00000
116 -4.2557 2.00000
117 -4.2094 2.00000
118 -4.1861 2.00000
119 -4.0223 2.00000
120 -4.0034 2.00000
121 -3.9175 2.00000
122 -3.8473 2.00000
123 -3.8096 2.00000
124 -3.6892 2.00000
125 -3.5411 2.00000
126 -3.4893 2.00000
127 -3.4358 2.00000
128 -3.3604 2.00000
129 -3.2724 2.00000
130 -3.2521 2.00000
131 -3.2342 2.00000
132 -3.2141 2.00000
133 -3.1682 2.00000
134 -3.1482 2.00000
135 -3.1313 2.00000
136 -3.0908 2.00000
137 -3.0593 2.00000
138 -3.0229 2.00000
139 -3.0051 2.00000
140 -2.9922 2.00000
141 -2.9837 2.00000
142 -2.9453 2.00000
143 -2.9408 2.00000
144 -2.9338 2.00000
145 -2.8815 2.00000
146 -2.8455 2.00000
147 -2.8020 2.00000
148 -2.7562 2.00000
149 -2.7388 2.00000
150 -2.6794 2.00000
151 -2.6572 2.00000
152 -2.6445 2.00000
153 -2.6270 2.00000
154 -2.6116 2.00000
155 -2.5959 2.00000
156 -2.5897 2.00000
157 -2.5518 2.00000
158 -2.5385 2.00000
159 -2.4294 2.00000
160 -2.4217 2.00000
161 -2.4137 2.00000
162 -2.3830 2.00000
163 -2.3716 2.00000
164 -2.3475 2.00000
165 -2.3371 2.00000
166 -2.2791 2.00000
167 -2.2626 2.00000
168 -2.2271 2.00000
169 -2.2098 2.00000
170 -2.1956 2.00000
171 -2.1542 2.00000
172 -2.1329 2.00000
173 -2.0968 2.00000
174 -2.0862 2.00000
175 -2.0652 2.00000
176 -2.0469 2.00000
177 -2.0143 2.00000
178 -1.9835 2.00000
179 -1.9581 2.00000
180 -1.9264 2.00000
181 -1.8800 2.00000
182 -1.8502 2.00000
183 -1.8335 2.00000
184 -1.7921 2.00000
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186 -1.6668 2.00000
187 -1.6453 2.00000
188 -1.6378 2.00000
189 -1.6028 2.00000
190 -1.5737 2.00000
191 -1.5477 2.00000
192 -1.5409 2.00000
193 -1.5286 2.00000
194 -1.5092 2.00000
195 -1.4929 2.00000
196 -1.4143 2.00000
197 -1.4082 2.00000
198 -1.3971 2.00000
199 -1.3581 2.00000
200 -1.3429 2.00000
201 -1.3263 2.00000
202 -1.2892 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.034 26.560 -0.002 0.001 0.000 -0.003 0.001 0.000
26.560 37.066 -0.003 0.001 0.000 -0.005 0.002 0.000
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0.001 0.002 -0.001 7.961 0.000 -0.001 14.854 0.001
0.000 0.000 -0.000 0.000 7.961 -0.000 0.001 14.854
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1168: real time 0.1247
FORLOC: cpu time 0.2396: real time 0.2396
FORNL : cpu time 0.4154: real time 0.4176
STRESS: cpu time 1.2843: real time 1.2878
FORCOR: cpu time 0.4577: real time 0.4576
FORHAR: cpu time 0.2790: real time 0.2789
MIXING: cpu time 0.0099: real time 0.0099
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37480.47343 38818.13618-47982.44895 -8.93420 -115.63737 79.39017
Hartree 41079.78307 41720.42645-39866.67698 -7.23956 -67.42081 17.36604
E(xc) -1670.28981 -1671.79834 -1670.62993 -0.01534 -0.08555 -0.39922
Local -85109.88401-87182.05182 81296.94515 16.28185 183.18910 -105.34642
n-local 5046.12676 5148.53750 5019.28761 0.10704 -3.82516 14.90175
augment -575.18523 -593.50452 -577.37902 -0.00511 0.90822 -1.51143
Kinetic 3598.55534 3682.16941 3649.95189 0.14667 3.59724 -5.10744
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.7686696 45.5666406 -7.2984611 0.3413471 0.7256712 -0.7065600
in kB -8.7124358 14.8306374 -2.3754402 0.1110987 0.2361852 -0.2299651
external PRESSURE = 1.2475871 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.156E+00 0.100E+00 0.319E+03 0.164E+00 -.917E-01 -.322E+03 -.110E-01 -.390E-01 0.223E+01 0.212E-02 0.970E-03 0.184E-04
-.645E+02 -.325E+02 -.387E+03 0.654E+02 0.325E+02 0.388E+03 -.910E+00 0.824E-02 -.101E+01 0.327E-03 0.431E-03 0.143E-02
-.559E+01 0.603E+01 -.478E+03 0.549E+01 -.351E+01 0.470E+03 0.914E-01 -.251E+01 0.743E+01 0.499E-03 0.464E-02 -.205E-03
-----------------------------------------------------------------------------------------------
0.139E+02 0.345E+01 -.760E+02 0.234E-12 -.107E-12 0.102E-11 -.138E+02 -.342E+01 0.759E+02 0.158E-02 -.809E-02 0.180E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92933 1.98255 12.50965 0.026313 0.049792 0.006829
2.88020 1.92013 8.39306 -0.100254 -0.000578 0.029525
0.96007 1.92013 7.02047 -0.015942 -0.003688 -0.115564
2.88020 1.91694 13.85527 0.022132 -0.038956 0.023309
0.95505 -0.00827 11.18119 0.017519 -0.009426 -0.037945
2.88020 0.00000 9.74976 -0.447105 -0.018020 -0.029325
0.96007 0.00000 5.64686 0.058414 -0.004984 0.108589
2.13231 -0.02516 14.90838 0.031714 -0.009599 0.093765
0.93459 5.73089 12.59867 0.001277 -0.013162 -0.035168
2.88020 5.76040 8.39306 -0.046179 -0.027670 0.059518
0.96007 5.76040 7.02047 -0.017177 -0.030913 0.024447
2.94944 5.73196 13.88469 0.010763 -0.003911 0.005093
0.95886 3.87388 11.12422 0.000840 0.012706 -0.027057
2.88020 3.84027 9.74976 -0.053490 -0.001648 -0.014506
0.96007 3.84027 5.64686 0.055273 0.007999 0.055661
4.00057 3.81125 14.65028 -0.021412 -0.043331 0.000667
0.96073 9.55406 12.60162 0.016310 0.010436 0.001595
2.88020 9.60067 8.39306 -0.014719 0.017729 0.075194
0.96007 9.60067 7.02047 -0.038584 0.042847 0.077178
2.97404 9.58250 13.87159 0.037005 0.019574 0.015060
0.95203 7.64290 11.19658 0.008835 -0.006965 -0.023182
2.88020 7.68054 9.74976 -0.358625 -0.003159 0.058163
0.96007 7.68054 5.64686 -0.004104 -0.004772 -0.110388
4.04444 7.64906 14.59396 -0.019359 -0.011651 -0.013741
0.95551 13.34001 12.48276 0.007005 -0.044503 0.030875
2.88020 13.44094 8.39306 -0.133981 0.017426 0.053877
0.96007 13.44094 7.02047 -0.048882 0.053668 -0.087356
2.88539 13.39732 13.86044 -0.016304 0.067294 0.012441
0.95013 11.43788 11.13650 -0.014747 0.003659 -0.013447
2.88020 11.52081 9.74976 -0.098904 -0.112984 -0.017781
0.96007 11.52081 5.64686 0.037510 -0.005385 0.017973
3.99601 11.50685 14.67725 -0.016410 0.013462 -0.039486
4.82544 1.82189 12.47442 -0.034568 -0.006559 0.006908
6.72047 1.92013 8.39306 0.114723 0.010887 0.007827
4.80034 1.92013 7.02047 0.016511 0.006338 -0.011592
6.70874 2.00399 13.88325 0.003334 -0.020624 -0.009033
4.79779 -0.01085 11.05160 0.009981 0.006289 0.004812
6.72047 0.00000 9.74976 0.342747 -0.041160 0.005713
4.80034 0.00000 5.64686 0.010931 -0.005481 -0.003771
7.66256 -0.02162 14.59516 -0.004556 -0.008717 0.022903
4.85199 5.73554 12.38428 0.032199 -0.004351 0.002300
6.72047 5.76040 8.39306 0.041684 -0.006460 0.015656
4.80034 5.76040 7.02047 -0.008489 -0.014863 -0.067541
6.62670 5.72982 13.94184 0.004469 0.007328 -0.016506
4.79993 3.76853 11.10874 -0.010332 0.001966 0.018392
6.72047 3.84027 9.74976 0.026676 -0.012742 0.011494
4.80034 3.84027 5.64686 0.018544 0.012024 -0.001192
6.23113 3.82749 15.34500 -0.039461 -0.001176 -0.011722
4.85243 9.61501 12.36474 0.015459 -0.014203 -0.013744
6.72047 9.60067 8.39306 0.005100 -0.015357 0.033121
4.80034 9.60067 7.02047 -0.010251 0.012865 -0.034056
6.60245 9.59727 13.93929 0.007666 -0.020625 0.020373
4.80513 7.67301 11.06398 -0.003424 -0.009201 0.022502
6.72047 7.68054 9.74976 0.374018 0.036764 0.013064
4.80034 7.68054 5.64686 0.038475 -0.004393 0.125801
6.24656 7.66186 15.28930 -0.001007 0.001047 -0.016655
4.82418 13.51939 12.47732 -0.024749 0.013894 -0.009118
6.72047 13.44094 8.39306 0.143620 -0.000664 0.015475
4.80034 13.44094 7.02047 0.019175 -0.012813 0.011230
6.69620 13.31994 13.89579 0.027941 -0.008710 -0.005229
4.80018 11.58316 11.10792 0.008304 0.005356 0.016479
6.72047 11.52081 9.74976 0.098962 -0.086605 0.038912
4.80034 11.52081 5.64686 0.010446 -0.020914 -0.028320
6.22918 11.49254 15.36182 -0.022165 0.033637 -0.007143
8.64872 1.99654 12.49424 -0.015236 0.009003 0.006255
10.56074 1.92013 8.39306 -0.159057 -0.012086 -0.039208
8.64061 1.92013 7.02047 -0.038823 0.003782 -0.105310
10.47905 1.73360 13.96377 -0.011323 -0.000920 -0.037623
8.63875 -0.01152 11.18723 0.018756 -0.021540 -0.018952
10.56074 0.00000 9.74976 -0.472564 0.031839 -0.004164
8.64061 0.00000 5.64686 0.011182 -0.002455 0.073746
9.86996 -0.07947 15.35912 0.003006 0.013289 -0.005612
8.61064 5.74258 12.59499 -0.008556 -0.010559 -0.001690
10.56074 5.76040 8.39306 0.070242 -0.034081 0.027139
8.64061 5.76040 7.02047 0.028079 -0.013044 0.026622
10.68095 5.66711 13.76668 -0.033815 -0.010061 -0.006980
8.64568 3.88660 11.12099 -0.004289 0.012745 -0.029916
10.56074 3.84027 9.74976 -0.076965 -0.116027 -0.008177
8.64061 3.84027 5.64686 -0.015659 -0.014136 0.038922
11.57235 3.68185 14.61335 0.007352 0.011565 0.023138
8.60496 9.56156 12.63178 0.001155 -0.005485 -0.010483
10.56074 9.60067 8.39306 0.200810 -0.016472 0.067435
8.64061 9.60067 7.02047 0.007682 0.034715 0.073345
10.48150 9.50041 14.19656 -0.032257 -0.028326 -0.005175
8.63985 7.66092 11.19923 0.010761 -0.005538 0.014364
10.56074 7.68054 9.74976 -0.615473 0.076883 0.194927
8.64061 7.68054 5.64686 -0.000873 -0.012860 -0.089655
11.28220 7.49590 15.21582 0.023063 0.014040 -0.022004
8.63817 13.33777 12.49934 0.012044 -0.023993 0.019967
10.56074 13.44094 8.39306 -0.164869 -0.004734 -0.067255
8.64061 13.44094 7.02047 -0.033650 0.083021 -0.093168
10.52930 13.49648 13.92412 -0.002621 0.041987 -0.021296
8.65220 11.43955 11.14511 0.025063 -0.003629 -0.000794
10.56074 11.52081 9.74976 -0.503695 0.030216 -0.162965
8.64061 11.52081 5.64686 0.001287 -0.005159 0.036127
11.23807 11.54889 15.17773 -0.007923 -0.012493 0.009260
12.46280 1.80558 12.60533 0.015141 -0.013597 -0.008204
14.40101 1.92013 8.39306 0.141186 0.029905 -0.065136
12.48088 1.92013 7.02047 0.044193 -0.000835 0.045296
14.39804 1.94277 13.96181 -0.012654 0.062625 -0.016649
12.47849 0.12784 11.03037 -0.014720 0.000288 0.020703
14.40101 0.00000 9.74976 0.437789 0.068073 0.027400
12.48088 0.00000 5.64686 -0.011351 -0.002913 -0.037482
15.21753 -0.02899 14.91743 0.055626 -0.000528 -0.109698
12.51366 5.50727 12.28329 0.010367 -0.029277 0.026206
14.40101 5.76040 8.39306 -0.067698 -0.018387 0.012447
12.48088 5.76040 7.02047 -0.015475 0.016315 -0.018999
14.26846 5.56270 13.85702 -0.000194 -0.029085 0.003309
12.48009 3.58716 11.08300 0.004642 0.064195 -0.024230
14.40101 3.84027 9.74976 0.069867 -0.173989 0.001105
12.48088 3.84027 5.64686 -0.036732 0.018098 -0.035937
13.80247 3.76662 15.36273 0.016255 0.035706 0.039593
12.51958 8.13535 13.20666 -0.013943 0.027694 0.068826
14.40101 9.60067 8.39306 -0.168048 -0.023883 0.053750
12.48088 9.60067 7.02047 -0.028232 -0.003008 -0.024389
14.50364 9.50169 14.22028 -0.002251 0.047852 0.006308
12.48597 7.41583 11.00880 0.008733 -0.003436 -0.037191
14.40101 7.68054 9.74976 0.588778 0.081954 0.141345
12.48088 7.68054 5.64686 0.068548 -0.006473 0.075058
13.74856 7.48351 15.19549 -0.037752 -0.001832 -0.012913
12.46548 13.79396 12.55814 -0.008489 0.004391 -0.005575
14.40101 13.44094 8.39306 0.164100 -0.011306 -0.107409
12.48088 13.44094 7.02047 0.031667 -0.004821 0.075801
14.40288 13.39546 13.88533 -0.036167 0.014344 0.037356
12.47970 12.10362 10.89046 0.015091 0.044253 -0.062151
14.40101 11.52081 9.74976 0.452209 0.049211 -0.184141
12.48088 11.52081 5.64686 -0.000943 -0.029808 -0.065093
13.69920 11.52783 15.24610 0.034998 0.008623 -0.013223
12.49885 10.73874 12.93772 -0.004065 0.016102 -0.029058
-----------------------------------------------------------------------------------
total drift: 0.024423 0.013784 0.020179
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7400771837 eV
energy without entropy= -640.7617166473 energy(sigma->0) = -640.74729034
d Force = 0.6469405E-02[ 0.645E-02, 0.649E-02] d Energy = 0.6508603E-02-0.392E-04
d Force = 0.6608843E+00[ 0.805E+00, 0.517E+00] d Ewald = 0.6607594E+00 0.125E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2496: real time 0.2495
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1949: real time 0.1948
FEWALD: cpu time 0.0142: real time 0.0143
ORTHCH: cpu time 0.4481: real time 0.4532
LOOP+: cpu time 29.0188: real time 29.2233
----------------------------------------- Iteration 70( 1) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3281: real time 2.3417
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1160: real time 0.1234
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6987: real time 2.7197
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.8558595E-02 (-0.1418875E+01)
number of electron 525.9999799 magnetization
augmentation part -22.6603040 magnetization
free energy = -0.640731510794E+03 energy without entropy= -0.640747893663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
POTLOK: cpu time 0.2161: real time 0.2160
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5927: real time 2.6065
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1230
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9615: real time 2.9820
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1643882E-01 (-0.5218975E-01)
number of electron 525.9999799 magnetization
augmentation part -22.6574477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8652
0.8652
free energy = -0.640747949618E+03 energy without entropy= -0.640775409972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
POTLOK: cpu time 0.2160: real time 0.2159
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5875: real time 2.6017
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1237
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 2.9565: real time 2.9780
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2400957E-02 (-0.4638333E-02)
number of electron 525.9999799 magnetization
augmentation part -22.6602582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8332
0.8332 0.8332
free energy = -0.640750350576E+03 energy without entropy= -0.640765919029E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
POTLOK: cpu time 0.2162: real time 0.2162
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7341: real time 2.7468
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1159: real time 0.1236
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 3.1034: real time 3.1237
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.6203053E-03 (-0.1683926E-02)
number of electron 525.9999799 magnetization
augmentation part -22.6602900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8319
1.0596 1.0596 0.3766
free energy = -0.640749730270E+03 energy without entropy= -0.640772745899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 5) ---------------------------------------
POTLOK: cpu time 0.2164: real time 0.2164
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6422: real time 2.6567
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1171: real time 0.1248
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.0132: real time 3.0353
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.7740003E-03 (-0.9698397E-03)
number of electron 525.9999799 magnetization
augmentation part -22.6600231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9599
1.4308 1.4308 0.6792 0.2988
free energy = -0.640748956270E+03 energy without entropy= -0.640771643959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 6) ---------------------------------------
POTLOK: cpu time 0.2160: real time 0.2160
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5894: real time 2.6035
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1238
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 2.9596: real time 2.9812
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.2772151E-03 (-0.4333667E-03)
number of electron 525.9999799 magnetization
augmentation part -22.6603582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0520
2.4380 1.1612 0.8974 0.4793 0.2840
free energy = -0.640748679055E+03 energy without entropy= -0.640767926146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 7) ---------------------------------------
POTLOK: cpu time 0.2169: real time 0.2168
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5352: real time 2.5489
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1168: real time 0.1242
MIXING: cpu time 0.0090: real time 0.0090
--------------------------------------------
LOOP: cpu time 2.9072: real time 2.9282
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1494724E-04 (-0.1128694E-03)
number of electron 525.9999799 magnetization
augmentation part -22.6603643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0109
2.4493 1.1664 0.8610 0.8610 0.4413 0.2866
free energy = -0.640748694002E+03 energy without entropy= -0.640769816899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 8) ---------------------------------------
POTLOK: cpu time 0.2166: real time 0.2165
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7021: real time 2.7156
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1235
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 3.0737: real time 3.0943
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1926877E-04 (-0.3360549E-04)
number of electron 525.9999799 magnetization
augmentation part -22.6603176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9905
2.3886 1.2997 1.0619 1.0619 0.2861 0.4176 0.4176
free energy = -0.640748713271E+03 energy without entropy= -0.640769844368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 9) ---------------------------------------
POTLOK: cpu time 0.2168: real time 0.2167
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.2293: real time 2.2434
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1236
MIXING: cpu time 0.0097: real time 0.0097
--------------------------------------------
LOOP: cpu time 2.6016: real time 2.6233
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1747829E-04 (-0.1380170E-04)
number of electron 525.9999799 magnetization
augmentation part -22.6603296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9954
2.3440 1.7935 1.0735 1.0735 0.5469 0.4980 0.2858 0.3480
free energy = -0.640748730749E+03 energy without entropy= -0.640769764530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 10) ---------------------------------------
POTLOK: cpu time 0.2166: real time 0.2165
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.9246: real time 1.9395
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1250
MIXING: cpu time 0.0102: real time 0.0102
--------------------------------------------
LOOP: cpu time 2.2974: real time 2.3206
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1850617E-04 (-0.5748053E-05)
number of electron 525.9999799 magnetization
augmentation part -22.6603242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0162
2.5217 2.1472 1.1276 0.9853 0.8335 0.4761 0.4631 0.2860 0.3054
free energy = -0.640748749256E+03 energy without entropy= -0.640769682690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 11) ---------------------------------------
POTLOK: cpu time 0.2161: real time 0.2161
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.8530: real time 1.8674
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1167: real time 0.1242
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 2.2262: real time 2.2481
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2487162E-04 (-0.1669933E-05)
number of electron 525.9999799 magnetization
augmentation part -22.6603637 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0168
2.6737 2.1155 1.1295 1.1295 0.8218 0.8218 0.4742 0.4140 0.2860 0.3016
free energy = -0.640748774127E+03 energy without entropy= -0.640769660607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 12) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2166
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 1.7112: real time 1.7250
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1238
MIXING: cpu time 0.0114: real time 0.0114
--------------------------------------------
LOOP: cpu time 2.0855: real time 2.1063
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1475836E-04 (-0.4630433E-06)
number of electron 525.9999799 magnetization
augmentation part -22.6603610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0182
2.6250 2.0911 1.3128 1.3128 0.9346 0.9346 0.5109 0.4736 0.4160 0.2860
0.3022
free energy = -0.640748788886E+03 energy without entropy= -0.640769673547E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 13) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2169
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7646: real time 1.7782
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1167: real time 0.1239
MIXING: cpu time 0.0120: real time 0.0120
--------------------------------------------
LOOP: cpu time 2.1399: real time 2.1607
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1481342E-04 (-0.2013828E-06)
number of electron 525.9999799 magnetization
augmentation part -22.6603654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0655
2.4677 2.4677 1.5602 1.5602 0.9213 0.9213 0.9059 0.5205 0.4611 0.4126
0.2860 0.3018
free energy = -0.640748803699E+03 energy without entropy= -0.640769705236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 14) ---------------------------------------
POTLOK: cpu time 0.2169: real time 0.2169
SETDIJ: cpu time 0.0285: real time 0.0286
EDDAV: cpu time 1.7467: real time 1.7602
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1161: real time 0.1229
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 2.1220: real time 2.1424
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1625232E-04 (-0.1615388E-06)
number of electron 525.9999799 magnetization
augmentation part -22.6603631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0886
2.6940 2.6940 1.6365 1.6365 1.0440 0.9238 0.9238 0.6196 0.5197 0.4623
0.4101 0.2860 0.3018
free energy = -0.640748819951E+03 energy without entropy= -0.640769729476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 15) ---------------------------------------
POTLOK: cpu time 0.2169: real time 0.2169
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7795: real time 1.7930
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1230
MIXING: cpu time 0.0135: real time 0.0134
--------------------------------------------
LOOP: cpu time 2.1552: real time 2.1757
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1280601E-04 (-0.1105445E-06)
number of electron 525.9999799 magnetization
augmentation part -22.6603688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1030
2.9564 2.6076 1.7231 1.7231 1.0794 1.0794 0.8798 0.8798 0.2860 0.3018
0.4109 0.5513 0.4659 0.4982
free energy = -0.640748832757E+03 energy without entropy= -0.640769731069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 16) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2166
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.6556: real time 1.6696
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 1.9015: real time 1.9154
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.9015792E-05 (-0.6798671E-07)
number of electron 525.9999799 magnetization
augmentation part -22.6603688 magnetization
free energy = -0.640748841773E+03 energy without entropy= -0.640769745792E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5588 2 -88.2871 3 -87.9965 4 -88.6401 5 -88.5579
6 -88.2798 7 -88.3668 8 -88.5214 9 -88.8052 10 -88.2873
11 -87.9972 12 -88.7165 13 -88.3527 14 -88.2889 15 -88.3491
16 -89.0775 17 -89.0390 18 -88.2919 19 -88.0171 20 -88.7342
21 -88.6592 22 -88.3533 23 -88.3021 24 -89.1380 25 -88.6308
26 -88.3043 27 -88.0040 28 -88.6558 29 -88.4875 30 -88.3464
31 -88.3429 32 -89.1149 33 -88.4761 34 -88.2623 35 -88.0095
36 -88.5000 37 -88.1874 38 -88.2984 39 -88.3172 40 -88.9363
41 -88.5020 42 -88.2880 43 -88.0218 44 -88.5081 45 -88.3652
46 -88.2768 47 -88.3226 48 -88.2113 49 -88.4773 50 -88.2834
51 -88.0239 52 -88.5220 53 -88.2524 54 -88.3117 55 -88.4172
56 -88.1172 57 -88.4748 58 -88.2758 59 -88.0227 60 -88.5057
61 -88.3721 62 -88.3271 63 -88.3417 64 -88.2223 65 -88.5011
66 -88.2875 67 -87.9762 68 -88.6146 69 -88.5709 70 -88.3280
71 -88.3397 72 -88.2216 73 -88.6464 74 -88.3262 75 -87.9985
76 -88.7274 77 -88.3596 78 -88.3240 79 -88.3308 80 -88.9818
81 -88.8431 82 -88.3701 83 -88.0278 84 -89.4518 85 -88.5708
86 -88.4511 87 -88.3103 88 -89.0682 89 -88.5528 90 -88.3240
91 -87.9937 92 -88.7223 93 -88.4608 94 -88.4466 95 -88.3618
96 -88.9813 97 -88.5133 98 -88.2723 99 -88.0087 100 -88.5647
101 -88.2292 102 -88.3318 103 -88.3222 104 -88.7551 105 -88.2996
106 -88.3432 107 -88.0095 108 -88.7156 109 -88.3391 110 -88.3196
111 -88.3329 112 -88.1627 113 -89.3795 114 -88.3774 115 -88.0192
116 -89.4648 117 -88.5196 118 -88.4475 119 -88.3768 120 -89.0018
121 -88.6079 122 -88.3120 123 -88.0250 124 -88.7971 125 -88.8064
126 -88.4617 127 -88.3203 128 -89.0194 129-106.5652
E-fermi : 0.6412 XC(G=0): -5.7619 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.0287 2.00000
3 -21.0246 2.00000
4 -20.9940 2.00000
5 -20.9869 2.00000
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201 -1.3281 2.00000
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211 -1.0233 2.00000
212 -0.9936 2.00000
213 -0.9491 2.00000
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215 -0.8800 2.00000
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217 -0.8282 2.00000
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219 -0.7599 2.00000
220 -0.7476 2.00000
221 -0.7159 2.00000
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224 -0.5518 2.00000
225 -0.5419 2.00000
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227 -0.4599 2.00000
228 -0.4285 2.00000
229 -0.4118 2.00000
230 -0.3007 2.00000
231 -0.2731 2.00000
232 -0.2291 2.00000
233 -0.2152 2.00000
234 -0.1388 2.00000
235 -0.1308 2.00000
236 -0.0767 2.00000
237 -0.0438 2.00001
238 -0.0067 2.00005
239 0.0462 2.00021
240 0.0519 2.00025
241 0.0599 2.00031
242 0.0750 2.00047
243 0.1053 2.00100
244 0.1206 2.00144
245 0.1449 2.00252
246 0.1628 2.00371
247 0.2170 2.01062
248 0.2484 2.01793
249 0.3710 2.06682
250 0.3734 2.06750
251 0.3790 2.06888
252 0.3975 2.07090
253 0.4137 2.06828
254 0.4347 2.05637
255 0.4943 1.94253
256 0.4958 1.93788
257 0.5047 1.90720
258 0.5117 1.88015
259 0.5237 1.82851
260 0.5306 1.79545
261 0.5564 1.65115
262 0.5626 1.61157
263 0.5745 1.53068
264 0.5906 1.41277
265 0.7661 0.13839
266 0.7969 0.03130
267 0.8503 -0.05849
268 0.9657 -0.04402
269 1.1470 -0.00203
270 1.2317 -0.00024
271 1.2977 -0.00004
272 1.3069 -0.00003
273 1.3446 -0.00001
274 1.3829 -0.00000
275 1.4046 -0.00000
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278 1.4861 -0.00000
279 1.5016 -0.00000
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284 1.9102 -0.00000
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321 3.1299 -0.00000
322 3.1689 -0.00000
323 3.1754 -0.00000
324 3.2096 -0.00000
325 3.2263 -0.00000
326 3.2362 -0.00000
327 3.2675 -0.00000
328 3.2976 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.001 -0.000 -0.004 0.002 -0.001
26.561 37.067 -0.003 0.001 -0.001 -0.005 0.002 -0.001
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0.001 0.001 -0.000 4.270 0.000 -0.001 7.962 0.000
-0.000 -0.001 0.000 0.000 4.270 0.000 0.000 7.961
-0.004 -0.005 7.960 -0.001 0.000 14.852 -0.001 0.000
0.002 0.002 -0.001 7.962 0.000 -0.001 14.855 0.001
-0.001 -0.001 0.000 0.000 7.961 0.000 0.001 14.854
total augmentation occupancy for first ion, spin component: 1
5.812 -2.234 0.032 -0.012 0.074 -0.006 -0.003 -0.024
-2.234 0.997 0.001 -0.009 -0.051 -0.005 0.009 0.014
0.032 0.001 3.291 -0.074 -0.012 -0.793 0.022 0.002
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0.074 -0.051 -0.012 -0.014 3.110 0.002 0.002 -0.752
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1242
FORLOC: cpu time 0.2395: real time 0.2394
FORNL : cpu time 0.4151: real time 0.4173
STRESS: cpu time 1.2819: real time 1.2858
FORCOR: cpu time 0.4579: real time 0.4578
FORHAR: cpu time 0.2788: real time 0.2788
MIXING: cpu time 0.0142: real time 0.0142
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37480.25523 38814.39339-47980.66968 -9.23389 -116.12006 81.26531
Hartree 41080.32189 41715.64299-39865.13534 -7.89623 -66.56902 17.23954
E(xc) -1670.20832 -1671.73821 -1670.57772 -0.01664 -0.06030 -0.41817
Local -85110.13919-87173.51011 81293.96463 17.20113 183.14980 -107.49523
n-local 5045.57179 5148.57886 5019.43366 0.17298 -4.67232 15.49338
augment -575.24403 -593.58128 -577.47112 -0.02502 0.95577 -1.56340
Kinetic 3598.62704 3681.40783 3649.80064 0.28788 4.77877 -5.43542
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.1638226 44.8452473 -7.0031548 0.4902152 1.4626472 -0.9139990
in kB -8.8410468 14.5958445 -2.2793265 0.1595510 0.4760498 -0.2974805
external PRESSURE = 1.1584904 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.255E+02 -.302E+02 -.249E+03 -.263E+02 0.313E+02 0.249E+03 0.832E+00 -.107E+01 0.682E+00 0.701E-04 0.227E-04 0.759E-04
0.226E+02 0.449E+01 -.314E+02 -.226E+02 -.278E+01 0.317E+02 0.854E-01 -.169E+01 -.342E+00 0.443E-04 0.801E-04 -.626E-04
0.211E+02 0.422E+01 0.800E+02 -.216E+02 -.380E+01 -.809E+02 -.324E-01 -.408E+00 0.757E+00 0.831E-04 0.900E-04 -.156E-03
0.244E+01 -.795E-01 0.317E+03 -.252E+01 0.146E+00 -.319E+03 0.879E-01 -.756E-01 0.183E+01 0.155E-03 0.135E-03 -.328E-04
0.614E+02 -.337E+02 -.383E+03 -.625E+02 0.340E+02 0.383E+03 0.109E+01 -.342E+00 -.324E+00 0.671E-04 0.133E-03 0.114E-03
-.786E+00 0.342E+01 -.149E+03 0.145E+01 -.417E+01 0.147E+03 -.612E+00 0.740E+00 0.150E+01 -.161E-04 -.116E-03 0.893E-04
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-.109E+02 -.389E+01 -.247E+03 0.108E+02 0.416E+01 0.247E+03 -.798E-02 -.256E+00 0.216E+00 -.109E-03 -.533E-04 0.208E-04
-.147E+01 -.177E+02 -.218E+02 0.139E+01 0.179E+02 0.230E+02 0.501E-01 -.285E+00 -.122E+01 -.134E-04 -.134E-03 -.423E-04
-.134E+02 -.794E+01 0.616E+02 0.127E+02 0.811E+01 -.620E+02 0.106E+01 -.119E+00 0.416E+00 0.197E-04 -.243E-03 -.123E-03
-.144E+00 -.178E+01 0.318E+03 0.184E+00 0.179E+01 -.320E+03 -.493E-01 -.116E-01 0.216E+01 0.820E-04 -.525E-03 -.423E-04
0.759E+01 -.860E+01 -.314E+03 -.601E+01 0.907E+01 0.311E+03 -.145E+01 -.489E+00 0.277E+01 -.223E-03 -.437E-04 -.101E-03
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-.231E+00 0.204E+01 0.241E+03 0.200E+00 -.213E+01 -.242E+03 0.127E-01 0.107E+00 0.662E+00 0.220E-04 0.599E-03 0.102E-03
-.485E+02 0.168E+02 -.237E+03 0.471E+02 -.181E+02 0.236E+03 0.136E+01 0.123E+01 0.468E+00 0.507E-04 0.277E-04 0.468E-04
-.104E+01 0.132E+02 -.254E+02 0.989E+00 -.113E+02 0.261E+02 0.444E-01 -.180E+01 -.760E+00 0.144E-04 -.107E-03 0.121E-03
-.846E+01 -.136E+00 0.587E+02 0.845E+01 -.240E+00 -.592E+02 0.836E-01 0.179E+00 0.494E+00 0.782E-04 -.101E-03 0.119E-03
-.198E+00 0.193E+00 0.316E+03 0.190E+00 -.239E+00 -.318E+03 -.306E-01 0.610E-01 0.209E+01 0.364E-04 -.970E-04 0.124E-03
-.304E+02 0.794E+01 -.335E+03 0.310E+02 -.751E+01 0.337E+03 -.659E+00 -.351E+00 -.184E+01 -.877E-04 -.899E-04 0.379E-04
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-.106E+03 0.299E+02 -.291E+03 0.107E+03 -.300E+02 0.291E+03 -.360E+00 0.205E+00 -.295E+00 0.463E-04 0.795E-04 0.516E-04
0.742E+00 0.801E+01 0.453E+01 -.480E+00 -.103E+02 -.457E+01 -.244E+00 0.236E+01 -.769E-01 0.345E-04 0.139E-03 0.322E-04
-.154E+02 0.328E+01 0.663E+02 0.150E+02 -.359E+01 -.672E+02 0.936E+00 0.387E+00 0.998E+00 -.177E-04 0.224E-03 -.901E-05
0.308E-01 0.153E+01 0.318E+03 0.181E+00 -.155E+01 -.320E+03 -.143E+00 0.686E-02 0.169E+01 0.319E-04 0.514E-03 -.242E-04
-.526E+02 0.293E+02 -.348E+03 0.538E+02 -.299E+02 0.349E+03 -.130E+01 0.583E+00 -.747E-02 0.106E-03 0.859E-04 0.430E-04
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-.907E+01 -.567E+01 0.161E+03 0.925E+01 0.569E+01 -.161E+03 -.200E-01 -.384E-01 -.268E+00 -.374E-04 -.839E-04 -.240E-03
-.153E+00 -.296E+01 0.246E+03 0.180E+00 0.299E+01 -.247E+03 0.749E-02 -.319E-01 0.893E+00 0.820E-04 -.141E-03 -.183E-03
-.335E+02 -.315E+02 -.254E+03 0.341E+02 0.326E+02 0.253E+03 -.626E+00 -.107E+01 0.114E+01 -.804E-04 -.470E-04 0.982E-05
0.210E+00 -.424E+02 0.569E+02 -.258E+00 0.426E+02 -.573E+02 0.498E-01 -.942E-01 0.209E+00 0.103E-04 0.319E-04 -.126E-03
-.216E+02 0.399E+01 0.800E+02 0.219E+02 -.352E+01 -.810E+02 0.106E+00 -.434E+00 0.866E+00 -.177E-04 0.955E-04 -.194E-03
-.168E+00 0.188E-01 0.319E+03 0.175E+00 -.124E-01 -.322E+03 -.609E-02 -.362E-01 0.222E+01 0.627E-04 0.105E-03 -.418E-04
-.644E+02 -.334E+02 -.387E+03 0.653E+02 0.333E+02 0.388E+03 -.885E+00 0.111E+00 -.118E+01 -.567E-04 0.637E-04 0.136E-03
-.597E+01 0.417E+01 -.480E+03 0.587E+01 -.174E+01 0.473E+03 0.122E+00 -.241E+01 0.740E+01 0.667E-04 0.331E-03 0.130E-04
-----------------------------------------------------------------------------------------------
0.148E+02 0.381E+01 -.739E+02 0.178E-12 0.124E-12 0.455E-12 -.147E+02 -.380E+01 0.739E+02 0.257E-03 0.435E-03 -.286E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92899 1.96743 12.51123 0.050193 0.099018 0.009531
2.88020 1.92013 8.39306 -0.104304 -0.003805 0.026311
0.96007 1.92013 7.02047 -0.010557 0.001078 -0.113823
2.87691 1.89763 13.85790 0.058635 -0.074166 0.035652
0.95359 -0.01709 11.18252 0.048586 -0.003671 -0.084278
2.88020 0.00000 9.74976 -0.441139 -0.025618 -0.018429
0.96007 0.00000 5.64686 0.051423 -0.006624 0.105806
2.20397 -0.04027 14.98726 -0.021287 -0.022464 0.163001
0.93518 5.72119 12.60300 -0.007552 -0.021410 -0.074312
2.88020 5.76040 8.39306 -0.046261 -0.028709 0.061296
0.96007 5.76040 7.02047 -0.014776 -0.030343 0.025293
2.94756 5.72361 13.88891 0.056713 -0.002962 0.020633
0.95916 3.86145 11.12839 -0.010170 0.039269 -0.056101
2.88020 3.84027 9.74976 -0.066367 -0.009021 0.006210
0.96007 3.84027 5.64686 0.051143 0.003535 0.052395
4.00774 3.80026 14.64214 -0.070967 -0.107857 -0.000698
0.96069 9.54188 12.60327 0.008466 0.014076 0.006951
2.88020 9.60067 8.39306 -0.013991 0.020805 0.072747
0.96007 9.60067 7.02047 -0.039632 0.043828 0.075745
2.97275 9.56943 13.87442 0.069554 0.053117 0.040999
0.94979 7.63362 11.19670 0.028929 -0.016768 -0.020531
2.88020 7.68054 9.74976 -0.359277 -0.015371 0.066913
0.96007 7.68054 5.64686 0.003565 -0.007999 -0.109339
4.04812 7.63857 14.59823 -0.041840 -0.020320 -0.030089
0.96707 13.32989 12.47515 -0.018799 -0.099495 0.053916
2.88020 13.44094 8.39306 -0.137390 0.018254 0.052912
0.96007 13.44094 7.02047 -0.045917 0.056126 -0.083894
2.88825 13.38796 13.85899 -0.021254 0.167522 0.046452
0.95142 11.42485 11.13548 -0.026211 0.017002 -0.037603
2.88020 11.52081 9.74976 -0.097040 -0.138071 -0.023966
0.96007 11.52081 5.64686 0.035243 -0.008350 0.018842
4.00073 11.49656 14.68208 -0.030031 0.007058 -0.059575
4.82958 1.82142 12.47738 -0.069216 -0.005433 -0.011978
6.72047 1.92013 8.39306 0.116118 0.006562 0.008660
4.80034 1.92013 7.02047 0.022390 0.006540 -0.013201
6.71473 1.99758 13.88387 0.016407 -0.040060 -0.037721
4.79769 -0.01329 11.05365 0.020543 0.001364 0.020781
6.72047 0.00000 9.74976 0.326695 -0.042355 0.009352
4.80034 0.00000 5.64686 0.005681 -0.006865 0.001165
7.66041 -0.03397 14.59361 -0.015598 -0.020117 0.020812
4.84995 5.73405 12.38637 0.048408 0.002894 -0.001903
6.72047 5.76040 8.39306 0.045689 -0.005957 0.017930
4.80034 5.76040 7.02047 -0.015915 -0.009835 -0.064236
6.63032 5.72394 13.94126 0.004631 0.009968 -0.031709
4.80110 3.76765 11.10748 -0.018874 -0.006410 0.041911
6.72047 3.84027 9.74976 0.041037 -0.014662 0.012983
4.80034 3.84027 5.64686 0.013668 0.011519 -0.000023
6.23895 3.82079 15.34300 -0.065731 0.012209 -0.011135
4.84777 9.61370 12.36730 0.036824 -0.034385 -0.026543
6.72047 9.60067 8.39306 0.006571 -0.018256 0.031552
4.80034 9.60067 7.02047 -0.016339 0.009042 -0.034724
6.60199 9.59210 13.93716 -0.001623 -0.026424 0.032398
4.80567 7.67220 11.06459 -0.009930 -0.012868 0.030755
6.72047 7.68054 9.74976 0.365045 0.037806 0.006770
4.80034 7.68054 5.64686 0.049471 -0.006357 0.120113
6.25145 7.65655 15.28867 0.000577 -0.003853 -0.015138
4.82633 13.51311 12.47887 -0.041079 0.011695 -0.050940
6.72047 13.44094 8.39306 0.145806 -0.002421 0.017612
4.80034 13.44094 7.02047 0.024594 -0.012163 0.012220
6.69451 13.30534 13.89635 0.042978 0.017318 0.001396
4.80000 11.57806 11.10678 0.014078 0.033587 0.025938
6.72047 11.52081 9.74976 0.083085 -0.107401 0.023997
4.80034 11.52081 5.64686 0.006667 -0.025411 -0.028165
6.23879 11.48034 15.37008 -0.062682 0.044080 -0.024196
8.65440 1.98967 12.49156 -0.025950 0.009565 0.066231
10.56074 1.92013 8.39306 -0.158509 -0.011077 -0.038737
8.64061 1.92013 7.02047 -0.046487 0.009737 -0.103227
10.47471 1.71073 13.97591 -0.045478 -0.016169 -0.096811
8.63948 -0.01349 11.18558 0.008550 -0.050014 -0.025250
10.56074 0.00000 9.74976 -0.470557 0.011717 -0.013538
8.64061 0.00000 5.64686 0.019573 -0.004864 0.073821
9.86419 -0.10523 15.36637 0.019431 0.017483 -0.006393
8.61445 5.74069 12.59245 -0.040785 -0.010748 -0.001456
10.56074 5.76040 8.39306 0.075181 -0.038316 0.027607
8.64061 5.76040 7.02047 0.030420 -0.013830 0.029104
10.68426 5.65494 13.75774 -0.042356 -0.030618 -0.005858
8.64518 3.88256 11.12400 0.012298 0.018978 -0.064180
10.56074 3.84027 9.74976 -0.083517 -0.126424 0.003652
8.64061 3.84027 5.64686 -0.008341 -0.018386 0.034693
11.56881 3.65982 14.59559 0.028136 0.055032 0.051246
8.60518 9.55799 12.63497 0.010744 -0.032993 -0.024334
10.56074 9.60067 8.39306 0.200602 -0.014422 0.062762
8.64061 9.60067 7.02047 0.009840 0.037401 0.073443
10.48326 9.48333 14.19898 -0.073654 -0.064505 -0.005114
8.63947 7.65984 11.19718 0.019342 -0.006654 0.030586
10.56074 7.68054 9.74976 -0.627548 0.077774 0.186608
8.64061 7.68054 5.64686 -0.009130 -0.015066 -0.090187
11.27553 7.47426 15.21899 0.076549 0.034456 -0.029718
8.63221 13.33176 12.49344 0.048095 -0.022201 0.060259
10.56074 13.44094 8.39306 -0.161783 -0.005629 -0.062581
8.64061 13.44094 7.02047 -0.036926 0.082849 -0.088394
10.52551 13.47274 13.92550 -0.014115 0.079067 -0.038240
8.64921 11.43068 11.14445 0.052710 0.021980 -0.017878
10.56074 11.52081 9.74976 -0.494003 0.017295 -0.137815
8.64061 11.52081 5.64686 0.006151 -0.008947 0.033206
11.23674 11.53012 15.18398 -0.027156 -0.004101 0.021427
12.45370 1.78712 12.60584 0.046681 -0.015367 0.006996
14.40101 1.92013 8.39306 0.141004 0.036545 -0.062062
12.48088 1.92013 7.02047 0.049070 -0.003362 0.047087
14.39025 1.93860 13.95766 -0.012288 0.011054 -0.063862
12.47851 0.10756 11.03075 -0.026268 0.003577 0.045397
14.40101 0.00000 9.74976 0.440335 0.050086 0.026989
12.48088 0.00000 5.64686 -0.009648 -0.002914 -0.042731
15.28368 -0.05008 14.79470 0.122214 -0.023199 -0.118970
12.51174 5.49892 12.27080 0.035071 -0.148582 0.035346
14.40101 5.76040 8.39306 -0.073589 -0.019105 0.016361
12.48088 5.76040 7.02047 -0.018276 0.016070 -0.017934
14.26602 5.54557 13.85265 -0.013891 -0.046995 -0.004267
12.47977 3.56601 11.08162 -0.005609 0.148407 -0.032670
14.40101 3.84027 9.74976 0.077142 -0.197375 0.016324
12.48088 3.84027 5.64686 -0.038757 0.015412 -0.039008
13.79437 3.75150 15.36179 0.018484 0.074351 0.085031
12.52669 8.09807 13.20656 -0.041953 0.086018 0.168638
14.40101 9.60067 8.39306 -0.165603 -0.019441 0.055921
12.48088 9.60067 7.02047 -0.030673 0.000105 -0.024518
14.50462 9.47209 14.22325 0.008417 0.091817 0.006212
12.48594 7.40723 11.00589 0.017097 0.022779 -0.117284
14.40101 7.68054 9.74976 0.590011 0.073918 0.132738
12.48088 7.68054 5.64686 0.068750 -0.007445 0.078099
13.75070 7.45802 15.20003 -0.073739 -0.002034 0.012053
12.46350 13.77313 12.56234 0.020433 -0.003781 -0.003968
14.40101 13.44094 8.39306 0.155794 -0.016656 -0.100364
12.48088 13.44094 7.02047 0.034431 -0.001207 0.076531
14.40598 13.34221 13.87374 -0.062072 0.118631 0.054267
12.47986 12.07609 10.90750 0.001804 0.056406 -0.122227
14.40101 11.52081 9.74976 0.437083 0.036803 -0.171106
12.48088 11.52081 5.64686 0.000891 -0.029833 -0.063680
13.69726 11.49898 15.26297 0.076985 -0.005593 -0.024320
12.49772 10.70727 12.95023 0.021677 0.021524 -0.073652
-----------------------------------------------------------------------------------
total drift: 0.031646 0.007640 0.015469
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7488417731 eV
energy without entropy= -640.7697457920 energy(sigma->0) = -640.75580978
d Force = 0.6727826E-02[ 0.548E-03, 0.129E-01] d Energy = 0.8764589E-02-0.204E-02
d Force = 0.2177765E+01[ 0.275E+01, 0.161E+01] d Ewald = 0.2181821E+01-0.406E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2495: real time 0.2494
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1949: real time 0.1948
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4459: real time 0.4515
LOOP+: cpu time 44.9555: real time 45.3067
----------------------------------------- Iteration 71( 1) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3240: real time 2.3381
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1164: real time 0.1235
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6943: real time 2.7155
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4839188E-03 (-0.2698985E-02)
number of electron 525.9999796 magnetization
augmentation part -22.6606161 magnetization
free energy = -0.640749316676E+03 energy without entropy= -0.640769941940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2171
SETDIJ: cpu time 0.0287: real time 0.0286
EDDAV: cpu time 2.6219: real time 2.6350
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1156: real time 0.1227
MIXING: cpu time 0.0071: real time 0.0071
--------------------------------------------
LOOP: cpu time 2.9913: real time 3.0113
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.3323895E-04 (-0.9761160E-04)
number of electron 525.9999796 magnetization
augmentation part -22.6604454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8459
0.8459
free energy = -0.640749349915E+03 energy without entropy= -0.640770610149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 2.5407: real time 2.5546
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.7881: real time 2.8019
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3897352E-05 (-0.8664828E-05)
number of electron 525.9999796 magnetization
augmentation part -22.6604454 magnetization
free energy = -0.640749353812E+03 energy without entropy= -0.640769946742E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5593 2 -88.2873 3 -87.9964 4 -88.6387 5 -88.5590
6 -88.2802 7 -88.3666 8 -88.5149 9 -88.8057 10 -88.2875
11 -87.9972 12 -88.7167 13 -88.3531 14 -88.2892 15 -88.3488
16 -89.0772 17 -89.0394 18 -88.2921 19 -88.0171 20 -88.7343
21 -88.6596 22 -88.3535 23 -88.3020 24 -89.1382 25 -88.6315
26 -88.3046 27 -88.0040 28 -88.6542 29 -88.4881 30 -88.3466
31 -88.3427 32 -89.1151 33 -88.4758 34 -88.2623 35 -88.0096
36 -88.5000 37 -88.1873 38 -88.2984 39 -88.3173 40 -88.9366
41 -88.5023 42 -88.2882 43 -88.0221 44 -88.5082 45 -88.3652
46 -88.2768 47 -88.3227 48 -88.2114 49 -88.4774 50 -88.2836
51 -88.0243 52 -88.5219 53 -88.2525 54 -88.3117 55 -88.4181
56 -88.1172 57 -88.4741 58 -88.2758 59 -88.0230 60 -88.5057
61 -88.3718 62 -88.3271 63 -88.3421 64 -88.2224 65 -88.5011
66 -88.2875 67 -87.9760 68 -88.6151 69 -88.5710 70 -88.3280
71 -88.3396 72 -88.2218 73 -88.6464 74 -88.3261 75 -87.9985
76 -88.7276 77 -88.3597 78 -88.3240 79 -88.3304 80 -88.9822
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1157: real time 0.1226
FORLOC: cpu time 0.2394: real time 0.2393
FORNL : cpu time 0.4136: real time 0.4161
STRESS: cpu time 1.2800: real time 1.2849
FORCOR: cpu time 0.4579: real time 0.4578
FORHAR: cpu time 0.2784: real time 0.2783
MIXING: cpu time 0.0074: real time 0.0074
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37480.24397 38814.16551-47980.55621 -9.23327 -116.12730 81.34368
Hartree 41080.57524 41715.57987-39865.28830 -7.91559 -66.53842 17.24144
E(xc) -1670.20381 -1671.73488 -1670.57532 -0.01675 -0.05974 -0.41917
Local -85110.36884-87173.22568 81294.02534 17.21812 183.13435 -107.59646
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augment -575.24588 -593.58448 -577.47699 -0.02615 0.95767 -1.56559
Kinetic 3598.62167 3681.38138 3649.78732 0.29458 4.82569 -5.44929
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.1792997 44.8091879 -6.9858527 0.4979939 1.4910067 -0.9255750
in kB -8.8460842 14.5841082 -2.2736951 0.1620828 0.4852800 -0.3012482
external PRESSURE = 1.1547763 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.148E+02 0.379E+01 -.732E+02 -.568E-12 0.142E-12 0.108E-11 -.148E+02 -.381E+01 0.738E+02 -.514E-02 0.258E-01 -.502E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92903 1.96686 12.51131 0.050498 0.101294 0.008768
2.88020 1.92013 8.39306 -0.104461 -0.003934 0.026212
0.96007 1.92013 7.02047 -0.010061 0.001291 -0.113907
2.87683 1.89670 13.85805 0.059601 -0.076243 0.036070
0.95358 -0.01748 11.18249 0.049385 -0.003514 -0.084635
2.88020 0.00000 9.74976 -0.440134 -0.026099 -0.018329
0.96007 0.00000 5.64686 0.051025 -0.006746 0.105922
2.20711 -0.04096 14.99090 -0.025068 -0.021818 0.165780
0.93520 5.72074 12.60311 -0.007575 -0.021352 -0.074850
2.88020 5.76040 8.39306 -0.045668 -0.029039 0.061350
0.96007 5.76040 7.02047 -0.014406 -0.030285 0.025226
2.94753 5.72324 13.88912 0.057740 -0.003856 0.020611
0.95916 3.86094 11.12852 -0.010416 0.039562 -0.057139
2.88020 3.84027 9.74976 -0.066863 -0.009322 0.006929
0.96007 3.84027 5.64686 0.051135 0.003271 0.052502
4.00799 3.79967 14.64178 -0.073124 -0.109932 -0.000474
0.96070 9.54136 12.60335 0.008411 0.013929 0.007219
2.88020 9.60067 8.39306 -0.013328 0.021105 0.072659
0.96007 9.60067 7.02047 -0.039423 0.043715 0.075614
2.97276 9.56890 13.87459 0.069910 0.053659 0.041358
0.94972 7.63319 11.19669 0.029571 -0.016865 -0.020258
2.88020 7.68054 9.74976 -0.359152 -0.015988 0.067199
0.96007 7.68054 5.64686 0.004274 -0.008192 -0.109172
4.04824 7.63808 14.59839 -0.041874 -0.020289 -0.030235
0.96757 13.32934 12.47486 -0.020892 -0.100928 0.054381
2.88020 13.44094 8.39306 -0.137414 0.018312 0.052913
0.96007 13.44094 7.02047 -0.045508 0.056134 -0.083884
2.88835 13.38771 13.85898 -0.020262 0.169953 0.047432
0.95145 11.42429 11.13540 -0.026420 0.017327 -0.038280
2.88020 11.52081 9.74976 -0.096935 -0.139208 -0.024167
0.96007 11.52081 5.64686 0.035323 -0.008529 0.019090
4.00091 11.49611 14.68224 -0.030772 0.008442 -0.060131
4.82969 1.82140 12.47750 -0.069811 -0.005226 -0.012605
6.72047 1.92013 8.39306 0.116084 0.006288 0.008720
4.80034 1.92013 7.02047 0.022611 0.006583 -0.013304
6.71501 1.99726 13.88385 0.016273 -0.040472 -0.038508
4.79770 -0.01339 11.05376 0.020756 0.001205 0.020940
6.72047 0.00000 9.74976 0.326179 -0.042493 0.009331
4.80034 0.00000 5.64686 0.005567 -0.007003 0.001394
7.66030 -0.03454 14.59356 -0.015646 -0.020575 0.020714
4.84991 5.73399 12.38646 0.049143 0.003175 -0.002184
6.72047 5.76040 8.39306 0.045291 -0.006318 0.018138
4.80034 5.76040 7.02047 -0.016085 -0.008276 -0.063673
6.63048 5.72369 13.94120 0.004522 0.009960 -0.031962
4.80114 3.76761 11.10746 -0.018917 -0.006757 0.042406
6.72047 3.84027 9.74976 0.041467 -0.014638 0.012892
4.80034 3.84027 5.64686 0.013393 0.011524 0.000170
6.23923 3.82050 15.34290 -0.066660 0.012372 -0.011319
4.84760 9.61361 12.36738 0.037790 -0.034785 -0.026732
6.72047 9.60067 8.39306 0.005994 -0.018143 0.031693
4.80034 9.60067 7.02047 -0.016397 0.007693 -0.034155
6.60196 9.59185 13.93710 -0.001899 -0.026376 0.032482
4.80568 7.67215 11.06465 -0.010018 -0.013187 0.030583
6.72047 7.68054 9.74976 0.364835 0.037828 0.006598
4.80034 7.68054 5.64686 0.049562 -0.006461 0.118886
6.25166 7.65632 15.28863 0.000379 -0.004403 -0.014835
4.82638 13.51284 12.47888 -0.041273 0.011253 -0.051755
6.72047 13.44094 8.39306 0.145711 -0.002410 0.017754
4.80034 13.44094 7.02047 0.024778 -0.012614 0.012331
6.69448 13.30471 13.89637 0.042865 0.018152 0.001131
4.80001 11.57787 11.10676 0.014220 0.034244 0.026047
6.72047 11.52081 9.74976 0.082803 -0.108502 0.023322
4.80034 11.52081 5.64686 0.006428 -0.025724 -0.028288
6.23915 11.47985 15.37042 -0.064172 0.043953 -0.024835
8.65462 1.98938 12.49150 -0.026346 0.009407 0.067071
10.56074 1.92013 8.39306 -0.158633 -0.010864 -0.038838
8.64061 1.92013 7.02047 -0.046940 0.009979 -0.103297
10.47447 1.70971 13.97635 -0.045501 -0.016309 -0.098390
8.63952 -0.01363 11.18549 0.007960 -0.050746 -0.024921
10.56074 0.00000 9.74976 -0.470164 0.010705 -0.013878
8.64061 0.00000 5.64686 0.019916 -0.005013 0.074088
9.86396 -0.10634 15.36668 0.019675 0.017748 -0.006395
8.61458 5.74060 12.59233 -0.041633 -0.011003 -0.001789
10.56074 5.76040 8.39306 0.074898 -0.038467 0.027450
8.64061 5.76040 7.02047 0.030319 -0.013946 0.029087
10.68437 5.65437 13.75734 -0.042090 -0.031040 -0.005912
8.64517 3.88240 11.12406 0.012991 0.018935 -0.064791
10.56074 3.84027 9.74976 -0.083601 -0.126860 0.003804
8.64061 3.84027 5.64686 -0.008240 -0.018625 0.034762
11.56868 3.65890 14.59485 0.028565 0.055683 0.051940
8.60520 9.55780 12.63508 0.010929 -0.033881 -0.024911
10.56074 9.60067 8.39306 0.200065 -0.014440 0.062432
8.64061 9.60067 7.02047 0.009710 0.037527 0.073396
10.48327 9.48251 14.19909 -0.074960 -0.064503 -0.005213
8.63948 7.65979 11.19712 0.019491 -0.006909 0.030930
10.56074 7.68054 9.74976 -0.628090 0.077777 0.186028
8.64061 7.68054 5.64686 -0.009789 -0.015210 -0.090069
11.27531 7.47334 15.21910 0.077541 0.034398 -0.029451
8.63200 13.33147 12.49324 0.049362 -0.022048 0.061481
10.56074 13.44094 8.39306 -0.161773 -0.005656 -0.062529
8.64061 13.44094 7.02047 -0.037184 0.082688 -0.088291
10.52533 13.47177 13.92552 -0.014070 0.079926 -0.038321
8.64913 11.43031 11.14440 0.053292 0.022763 -0.018140
10.56074 11.52081 9.74976 -0.493420 0.016480 -0.137064
8.64061 11.52081 5.64686 0.006111 -0.009145 0.033243
11.23665 11.52929 15.18428 -0.027705 -0.003594 0.021367
12.45334 1.78629 12.60587 0.047203 -0.014341 0.006992
14.40101 1.92013 8.39306 0.141285 0.036952 -0.062057
12.48088 1.92013 7.02047 0.049201 -0.004490 0.046803
14.38990 1.93843 13.95741 -0.010818 0.006795 -0.065375
12.47848 0.10667 11.03081 -0.026275 0.003674 0.045744
14.40101 0.00000 9.74976 0.439736 0.049213 0.027199
12.48088 0.00000 5.64686 -0.009432 -0.003008 -0.042596
15.28672 -0.05103 14.78917 0.122736 -0.022417 -0.117551
12.51169 5.49840 12.27029 0.035512 -0.149550 0.035499
14.40101 5.76040 8.39306 -0.073285 -0.019107 0.016308
12.48088 5.76040 7.02047 -0.018397 0.015819 -0.018459
14.26589 5.54477 13.85245 -0.014109 -0.047282 -0.004620
12.47975 3.56522 11.08152 -0.006048 0.148798 -0.033061
14.40101 3.84027 9.74976 0.077223 -0.198381 0.016637
12.48088 3.84027 5.64686 -0.038723 0.015269 -0.038328
13.79403 3.75090 15.36183 0.018694 0.075146 0.087140
12.52696 8.09651 13.20672 -0.042967 0.088116 0.168868
14.40101 9.60067 8.39306 -0.164917 -0.019303 0.055853
12.48088 9.60067 7.02047 -0.030756 0.000443 -0.025019
14.50467 9.47087 14.22338 0.008613 0.093867 0.005907
12.48595 7.40687 11.00564 0.017348 0.022457 -0.116484
14.40101 7.68054 9.74976 0.590398 0.073652 0.132004
12.48088 7.68054 5.64686 0.068868 -0.007516 0.078915
13.75072 7.45690 15.20024 -0.073712 -0.000997 0.013404
12.46344 13.77221 12.56252 0.021494 -0.004381 -0.004180
14.40101 13.44094 8.39306 0.155695 -0.016846 -0.100220
12.48088 13.44094 7.02047 0.034452 -0.000378 0.076312
14.40605 13.33998 13.87329 -0.062411 0.124103 0.054555
12.47987 12.07493 10.90813 0.001335 0.057140 -0.124224
14.40101 11.52081 9.74976 0.436412 0.036002 -0.170920
12.48088 11.52081 5.64686 0.001080 -0.029883 -0.063006
13.69726 11.49770 15.26369 0.077739 -0.004950 -0.024418
12.49769 10.70590 12.95071 0.023259 0.023901 -0.075652
-----------------------------------------------------------------------------------
total drift: 0.029919 0.014963 0.009999
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7493538124 eV
energy without entropy= -640.7699467417 energy(sigma->0) = -640.75621812
d Force = 0.5006316E-03[ 0.479E-03, 0.522E-03] d Energy = 0.5120393E-03-0.114E-04
d Force = 0.1256815E+00[ 0.127E+00, 0.125E+00] d Ewald = 0.1256815E+00-0.259E-07
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2500: real time 0.2499
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000512 1 .order -0.000501 -0.000522 -0.000479
(g-gl).g = 0.238E-01 g.g = 0.239E-01 gl.gl = 0.243E-02
g(Force) = 0.239E-01 g(Stress)= 0.000E+00 ortho = 0.119E-03
gamma = 9.77487
trial = 0.02084
opt step = 0.08336 (harmonic = 0.25709) maximal distance =0.01456675
next E = -640.752060 (d E = -0.00322)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1952: real time 0.1951
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4440: real time 0.4494
LOOP+: cpu time 12.2139: real time 12.2881
----------------------------------------- Iteration 72( 1) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.3122: real time 2.3251
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1235
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6827: real time 2.7029
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9492966E-03 (-0.2434221E-01)
number of electron 525.9999784 magnetization
augmentation part -22.6613170 magnetization
free energy = -0.640750299212E+03 energy without entropy= -0.640770505000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5842: real time 2.5978
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1165: real time 0.1235
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9542: real time 2.9747
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2959088E-03 (-0.8743094E-03)
number of electron 525.9999784 magnetization
augmentation part -22.6607355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8638
0.8638
free energy = -0.640750595121E+03 energy without entropy= -0.640772355851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2171
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6022: real time 2.6170
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1165: real time 0.1237
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 2.9725: real time 2.9944
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.3301418E-04 (-0.8855362E-04)
number of electron 525.9999784 magnetization
augmentation part -22.6610320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
0.9026 0.8604
free energy = -0.640750628135E+03 energy without entropy= -0.640770815577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6747: real time 2.6887
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1171: real time 0.1250
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0463: real time 3.0682
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.6661947E-05 (-0.3649413E-04)
number of electron 525.9999784 magnetization
augmentation part -22.6609738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9368
1.3804 1.0210 0.4089
free energy = -0.640750621473E+03 energy without entropy= -0.640771549625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 5) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.4778: real time 2.4919
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1234
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 2.8483: real time 2.8698
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2754590E-05 (-0.2102936E-04)
number of electron 525.9999784 magnetization
augmentation part -22.6609806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0109
2.0564 1.0333 0.6504 0.3034
free energy = -0.640750618718E+03 energy without entropy= -0.640771875903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 6) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2171
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.1572: real time 2.1712
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1159: real time 0.1233
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 2.5280: real time 2.5493
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.1222385E-04 (-0.6527518E-05)
number of electron 525.9999784 magnetization
augmentation part -22.6610338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0492
2.5063 1.0531 0.9150 0.4867 0.2849
free energy = -0.640750606494E+03 energy without entropy= -0.640771213091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 7) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7084: real time 1.7210
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 1.9553: real time 1.9678
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1246663E-05 (-0.1476990E-05)
number of electron 525.9999784 magnetization
augmentation part -22.6610338 magnetization
free energy = -0.640750607741E+03 energy without entropy= -0.640771457515E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5594 2 -88.2881 3 -87.9970 4 -88.6366 5 -88.5608
6 -88.2808 7 -88.3677 8 -88.4987 9 -88.8067 10 -88.2874
11 -87.9979 12 -88.7164 13 -88.3544 14 -88.2893 15 -88.3495
16 -89.0761 17 -89.0404 18 -88.2918 19 -88.0176 20 -88.7337
21 -88.6606 22 -88.3540 23 -88.3024 24 -89.1377 25 -88.6323
26 -88.3053 27 -88.0048 28 -88.6511 29 -88.4883 30 -88.3463
31 -88.3436 32 -89.1147 33 -88.4746 34 -88.2626 35 -88.0107
36 -88.4996 37 -88.1874 38 -88.2985 39 -88.3186 40 -88.9362
41 -88.5023 42 -88.2885 43 -88.0219 44 -88.5075 45 -88.3648
46 -88.2769 47 -88.3238 48 -88.2108 49 -88.4765 50 -88.2834
51 -88.0239 52 -88.5209 53 -88.2522 54 -88.3116 55 -88.4162
56 -88.1165 57 -88.4712 58 -88.2762 59 -88.0238 60 -88.5046
61 -88.3705 62 -88.3265 63 -88.3424 64 -88.2215 65 -88.5007
66 -88.2884 67 -87.9766 68 -88.6156 69 -88.5711 70 -88.3283
71 -88.3407 72 -88.2214 73 -88.6458 74 -88.3270 75 -87.9991
76 -88.7283 77 -88.3604 78 -88.3245 79 -88.3310 80 -88.9829
81 -88.8432 82 -88.3702 83 -88.0279 84 -89.4517 85 -88.5709
86 -88.4520 87 -88.3109 88 -89.0683 89 -88.5534 90 -88.3247
91 -87.9942 92 -88.7227 93 -88.4608 94 -88.4464 95 -88.3622
96 -88.9827 97 -88.5152 98 -88.2733 99 -88.0091 100 -88.5634
101 -88.2326 102 -88.3339 103 -88.3224 104 -88.7772 105 -88.3016
106 -88.3445 107 -88.0102 108 -88.7181 109 -88.3415 110 -88.3208
111 -88.3334 112 -88.1657 113 -89.3820 114 -88.3780 115 -88.0201
116 -89.4648 117 -88.5220 118 -88.4482 119 -88.3779 120 -89.0020
121 -88.6077 122 -88.3130 123 -88.0253 124 -88.7963 125 -88.8049
126 -88.4617 127 -88.3211 128 -89.0229 129-106.5665
E-fermi : 0.6407 XC(G=0): -5.7625 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0509 2.00000
2 -21.0300 2.00000
3 -21.0259 2.00000
4 -20.9954 2.00000
5 -20.9883 2.00000
6 -11.7573 2.00000
7 -11.0486 2.00000
8 -10.8882 2.00000
9 -10.7686 2.00000
10 -10.4879 2.00000
11 -10.4794 2.00000
12 -10.4117 2.00000
13 -10.3142 2.00000
14 -10.0404 2.00000
15 -10.0194 2.00000
16 -9.9943 2.00000
17 -9.9473 2.00000
18 -9.8739 2.00000
19 -9.7510 2.00000
20 -9.5767 2.00000
21 -9.5562 2.00000
22 -9.4141 2.00000
23 -9.3708 2.00000
24 -9.3383 2.00000
25 -9.2979 2.00000
26 -9.2136 2.00000
27 -9.1821 2.00000
28 -9.0104 2.00000
29 -9.0053 2.00000
30 -8.9903 2.00000
31 -8.9134 2.00000
32 -8.8916 2.00000
33 -8.8566 2.00000
34 -8.8093 2.00000
35 -8.7687 2.00000
36 -8.7037 2.00000
37 -8.6527 2.00000
38 -8.6434 2.00000
39 -8.5900 2.00000
40 -8.5343 2.00000
41 -8.4639 2.00000
42 -8.4448 2.00000
43 -8.4387 2.00000
44 -8.4241 2.00000
45 -8.3557 2.00000
46 -8.3408 2.00000
47 -8.2816 2.00000
48 -8.2248 2.00000
49 -8.2201 2.00000
50 -8.2071 2.00000
51 -8.1529 2.00000
52 -8.1124 2.00000
53 -7.9159 2.00000
54 -7.9087 2.00000
55 -7.8070 2.00000
56 -7.8040 2.00000
57 -7.7376 2.00000
58 -7.6924 2.00000
59 -7.5811 2.00000
60 -7.4900 2.00000
61 -7.3297 2.00000
62 -7.2896 2.00000
63 -7.2445 2.00000
64 -7.2152 2.00000
65 -7.1134 2.00000
66 -7.0696 2.00000
67 -7.0490 2.00000
68 -6.9617 2.00000
69 -6.8409 2.00000
70 -6.8175 2.00000
71 -6.6276 2.00000
72 -6.6033 2.00000
73 -6.5812 2.00000
74 -6.4769 2.00000
75 -6.3867 2.00000
76 -6.2865 2.00000
77 -6.2725 2.00000
78 -6.2053 2.00000
79 -6.1600 2.00000
80 -6.1514 2.00000
81 -6.1309 2.00000
82 -6.0294 2.00000
83 -5.9255 2.00000
84 -5.8968 2.00000
85 -5.8862 2.00000
86 -5.7786 2.00000
87 -5.7424 2.00000
88 -5.7277 2.00000
89 -5.7081 2.00000
90 -5.7047 2.00000
91 -5.6783 2.00000
92 -5.6414 2.00000
93 -5.6098 2.00000
94 -5.5644 2.00000
95 -5.5423 2.00000
96 -5.5234 2.00000
97 -5.5081 2.00000
98 -5.4494 2.00000
99 -5.3773 2.00000
100 -5.2837 2.00000
101 -5.2518 2.00000
102 -5.2477 2.00000
103 -5.2301 2.00000
104 -5.0959 2.00000
105 -4.9895 2.00000
106 -4.9144 2.00000
107 -4.7727 2.00000
108 -4.6247 2.00000
109 -4.5327 2.00000
110 -4.5065 2.00000
111 -4.4906 2.00000
112 -4.3834 2.00000
113 -4.3814 2.00000
114 -4.3397 2.00000
115 -4.3254 2.00000
116 -4.2606 2.00000
117 -4.2089 2.00000
118 -4.1788 2.00000
119 -4.0215 2.00000
120 -4.0040 2.00000
121 -3.9171 2.00000
122 -3.8507 2.00000
123 -3.8099 2.00000
124 -3.6895 2.00000
125 -3.5422 2.00000
126 -3.4859 2.00000
127 -3.4381 2.00000
128 -3.3620 2.00000
129 -3.2787 2.00000
130 -3.2483 2.00000
131 -3.2352 2.00000
132 -3.2206 2.00000
133 -3.1694 2.00000
134 -3.1573 2.00000
135 -3.1314 2.00000
136 -3.1029 2.00000
137 -3.0605 2.00000
138 -3.0209 2.00000
139 -3.0096 2.00000
140 -2.9928 2.00000
141 -2.9845 2.00000
142 -2.9493 2.00000
143 -2.9410 2.00000
144 -2.9354 2.00000
145 -2.8825 2.00000
146 -2.8439 2.00000
147 -2.7993 2.00000
148 -2.7624 2.00000
149 -2.7375 2.00000
150 -2.6816 2.00000
151 -2.6589 2.00000
152 -2.6482 2.00000
153 -2.6328 2.00000
154 -2.6121 2.00000
155 -2.5982 2.00000
156 -2.5910 2.00000
157 -2.5504 2.00000
158 -2.5346 2.00000
159 -2.4261 2.00000
160 -2.4165 2.00000
161 -2.4154 2.00000
162 -2.3759 2.00000
163 -2.3739 2.00000
164 -2.3451 2.00000
165 -2.3339 2.00000
166 -2.2778 2.00000
167 -2.2648 2.00000
168 -2.2288 2.00000
169 -2.2125 2.00000
170 -2.2019 2.00000
171 -2.1597 2.00000
172 -2.1317 2.00000
173 -2.0997 2.00000
174 -2.0851 2.00000
175 -2.0674 2.00000
176 -2.0477 2.00000
177 -2.0085 2.00000
178 -1.9857 2.00000
179 -1.9583 2.00000
180 -1.9289 2.00000
181 -1.8813 2.00000
182 -1.8523 2.00000
183 -1.8324 2.00000
184 -1.7961 2.00000
185 -1.6898 2.00000
186 -1.6690 2.00000
187 -1.6482 2.00000
188 -1.6292 2.00000
189 -1.5980 2.00000
190 -1.5724 2.00000
191 -1.5479 2.00000
192 -1.5421 2.00000
193 -1.5321 2.00000
194 -1.5081 2.00000
195 -1.4851 2.00000
196 -1.4172 2.00000
197 -1.4111 2.00000
198 -1.3995 2.00000
199 -1.3612 2.00000
200 -1.3445 2.00000
201 -1.3283 2.00000
202 -1.2874 2.00000
203 -1.2696 2.00000
204 -1.2572 2.00000
205 -1.2324 2.00000
206 -1.2154 2.00000
207 -1.1446 2.00000
208 -1.1187 2.00000
209 -1.0824 2.00000
210 -1.0538 2.00000
211 -1.0235 2.00000
212 -0.9947 2.00000
213 -0.9496 2.00000
214 -0.9417 2.00000
215 -0.8797 2.00000
216 -0.8641 2.00000
217 -0.8283 2.00000
218 -0.8213 2.00000
219 -0.7604 2.00000
220 -0.7472 2.00000
221 -0.7158 2.00000
222 -0.6644 2.00000
223 -0.5946 2.00000
224 -0.5520 2.00000
225 -0.5423 2.00000
226 -0.5209 2.00000
227 -0.4604 2.00000
228 -0.4290 2.00000
229 -0.4114 2.00000
230 -0.2999 2.00000
231 -0.2725 2.00000
232 -0.2282 2.00000
233 -0.2164 2.00000
234 -0.1386 2.00000
235 -0.1314 2.00000
236 -0.0773 2.00000
237 -0.0444 2.00001
238 -0.0071 2.00005
239 0.0466 2.00022
240 0.0513 2.00025
241 0.0595 2.00031
242 0.0745 2.00047
243 0.1058 2.00103
244 0.1193 2.00142
245 0.1457 2.00259
246 0.1613 2.00363
247 0.2166 2.01062
248 0.2458 2.01736
249 0.3708 2.06689
250 0.3732 2.06758
251 0.3788 2.06896
252 0.3967 2.07091
253 0.4132 2.06826
254 0.4341 2.05646
255 0.4939 1.94224
256 0.4952 1.93800
257 0.5040 1.90787
258 0.5113 1.87985
259 0.5232 1.82843
260 0.5299 1.79642
261 0.5570 1.64410
262 0.5622 1.61099
263 0.5740 1.53093
264 0.5893 1.41959
265 0.7652 0.14000
266 0.7964 0.03125
267 0.8515 -0.05977
268 0.9639 -0.04463
269 1.1471 -0.00201
270 1.2349 -0.00022
271 1.2982 -0.00003
272 1.3083 -0.00002
273 1.3438 -0.00001
274 1.3821 -0.00000
275 1.4034 -0.00000
276 1.4511 -0.00000
277 1.4629 -0.00000
278 1.4864 -0.00000
279 1.5015 -0.00000
280 1.5330 -0.00000
281 1.5629 -0.00000
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283 1.6967 -0.00000
284 1.9091 -0.00000
285 1.9295 -0.00000
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287 2.0531 -0.00000
288 2.1086 -0.00000
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291 2.2310 -0.00000
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312 2.9166 -0.00000
313 2.9406 -0.00000
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316 3.0507 -0.00000
317 3.0670 -0.00000
318 3.0853 -0.00000
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320 3.1199 -0.00000
321 3.1306 -0.00000
322 3.1683 -0.00000
323 3.1750 -0.00000
324 3.2127 -0.00000
325 3.2258 -0.00000
326 3.2374 -0.00000
327 3.2675 -0.00000
328 3.2971 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.001 -0.000 -0.004 0.002 -0.001
26.561 37.067 -0.003 0.001 -0.001 -0.005 0.002 -0.001
-0.002 -0.003 4.269 -0.000 0.000 7.960 -0.001 0.000
0.001 0.001 -0.000 4.270 0.000 -0.001 7.962 0.000
-0.000 -0.001 0.000 0.000 4.270 0.000 0.000 7.961
-0.004 -0.005 7.960 -0.001 0.000 14.852 -0.001 0.000
0.002 0.002 -0.001 7.962 0.000 -0.001 14.855 0.001
-0.001 -0.001 0.000 0.000 7.961 0.000 0.001 14.854
total augmentation occupancy for first ion, spin component: 1
5.815 -2.235 0.029 -0.011 0.074 -0.005 -0.003 -0.024
-2.235 0.998 0.003 -0.010 -0.050 -0.006 0.009 0.013
0.029 0.003 3.293 -0.075 -0.013 -0.794 0.023 0.002
-0.011 -0.010 -0.075 3.144 -0.014 0.023 -0.768 0.002
0.074 -0.050 -0.013 -0.014 3.112 0.002 0.002 -0.752
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-0.024 0.013 0.002 0.002 -0.752 -0.000 -0.001 0.190
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1165: real time 0.1251
FORLOC: cpu time 0.2394: real time 0.2393
FORNL : cpu time 0.4160: real time 0.4187
STRESS: cpu time 1.2799: real time 1.2843
FORCOR: cpu time 0.4578: real time 0.4577
FORHAR: cpu time 0.2809: real time 0.2808
MIXING: cpu time 0.0088: real time 0.0088
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37480.17681 38813.46319-47980.17742 -9.23238 -116.14821 81.56844
Hartree 41080.27044 41714.63168-39864.72510 -7.98107 -66.46417 17.22884
E(xc) -1670.19055 -1671.72279 -1670.56463 -0.01729 -0.05737 -0.42120
Local -85109.97548-87171.56693 81293.14007 17.27718 183.13697 -107.86035
n-local 5045.47692 5148.55621 5019.46647 0.19160 -4.78592 15.59048
augment -575.26025 -593.60021 -577.49431 -0.02953 0.96229 -1.57188
Kinetic 3598.61067 3681.26198 3649.74879 0.31565 4.97556 -5.49482
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.2396688 44.6748937 -6.9543587 0.5241575 1.6191479 -0.9604968
in kB -8.8657326 14.5403993 -2.2634447 0.1705983 0.5269863 -0.3126142
external PRESSURE = 1.1370740 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.108E+02 -.374E+01 -.248E+03 0.108E+02 0.399E+01 0.247E+03 0.660E-02 -.257E+00 0.208E+00 0.995E-04 -.103E-02 -.101E-02
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0.757E+01 -.861E+01 -.313E+03 -.596E+01 0.907E+01 0.310E+03 -.148E+01 -.480E+00 0.268E+01 -.579E-03 -.331E-03 -.316E-02
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-.644E+02 -.336E+02 -.387E+03 0.653E+02 0.334E+02 0.389E+03 -.885E+00 0.130E+00 -.121E+01 0.398E-03 -.954E-03 0.711E-03
-.601E+01 0.384E+01 -.481E+03 0.591E+01 -.142E+01 0.473E+03 0.128E+00 -.240E+01 0.740E+01 -.906E-03 0.168E-03 -.488E-02
-----------------------------------------------------------------------------------------------
0.149E+02 0.390E+01 -.734E+02 -.924E-13 0.341E-12 0.159E-11 -.149E+02 -.388E+01 0.734E+02 0.398E-03 -.788E-02 0.483E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92913 1.96516 12.51154 0.052782 0.108032 0.007798
2.88020 1.92013 8.39306 -0.105363 -0.004097 0.025992
0.96007 1.92013 7.02047 -0.009493 0.001659 -0.113392
2.87657 1.89393 13.85850 0.062563 -0.084230 0.037864
0.95353 -0.01866 11.18241 0.051791 -0.003133 -0.085648
2.88020 0.00000 9.74976 -0.436402 -0.027139 -0.017560
0.96007 0.00000 5.64686 0.049990 -0.006886 0.105154
2.21653 -0.04303 15.00183 -0.037660 -0.021782 0.170814
0.93526 5.71940 12.60346 -0.007391 -0.021754 -0.077077
2.88020 5.76040 8.39306 -0.046101 -0.028813 0.061370
0.96007 5.76040 7.02047 -0.014480 -0.030454 0.025218
2.94745 5.72213 13.88974 0.059931 -0.004819 0.019879
0.95917 3.85941 11.12890 -0.010906 0.041258 -0.060178
2.88020 3.84027 9.74976 -0.067757 -0.010093 0.009516
0.96007 3.84027 5.64686 0.050475 0.002752 0.051882
4.00872 3.79789 14.64070 -0.078376 -0.115848 -0.000123
0.96072 9.53979 12.60359 0.008444 0.014075 0.008110
2.88020 9.60067 8.39306 -0.013813 0.021356 0.072143
0.96007 9.60067 7.02047 -0.039977 0.044000 0.075241
2.97280 9.56733 13.87509 0.069693 0.055319 0.042100
0.94951 7.63191 11.19664 0.031558 -0.017039 -0.019433
2.88020 7.68054 9.74976 -0.358384 -0.017695 0.068005
0.96007 7.68054 5.64686 0.004986 -0.008483 -0.108834
4.04860 7.63663 14.59886 -0.041839 -0.020443 -0.030838
0.96904 13.32770 12.47402 -0.025048 -0.105344 0.056141
2.88020 13.44094 8.39306 -0.138237 0.018087 0.052865
0.96007 13.44094 7.02047 -0.045247 0.056775 -0.083420
2.88867 13.38698 13.85893 -0.017666 0.180272 0.051482
0.95154 11.42262 11.13515 -0.026581 0.017938 -0.040610
2.88020 11.52081 9.74976 -0.095850 -0.142436 -0.024650
0.96007 11.52081 5.64686 0.034933 -0.008791 0.019198
4.00144 11.49477 14.68270 -0.032065 0.011817 -0.062339
4.83003 1.82132 12.47786 -0.072076 -0.004082 -0.014664
6.72047 1.92013 8.39306 0.116476 0.005992 0.009092
4.80034 1.92013 7.02047 0.023532 0.005835 -0.013406
6.71585 1.99629 13.88382 0.015374 -0.041254 -0.040646
4.79775 -0.01371 11.05409 0.020800 0.000778 0.021271
6.72047 0.00000 9.74976 0.324293 -0.042548 0.009919
4.80034 0.00000 5.64686 0.004880 -0.007095 0.001711
7.65996 -0.03623 14.59341 -0.015550 -0.021110 0.020958
4.84978 5.73380 12.38673 0.050233 0.003697 -0.002504
6.72047 5.76040 8.39306 0.046375 -0.005762 0.018434
4.80034 5.76040 7.02047 -0.016993 -0.008851 -0.063989
6.63097 5.72295 13.94102 0.004245 0.010067 -0.032118
4.80124 3.76747 11.10742 -0.019196 -0.007535 0.043711
6.72047 3.84027 9.74976 0.042142 -0.015197 0.013286
4.80034 3.84027 5.64686 0.012390 0.011335 0.000693
6.24006 3.81965 15.34260 -0.070237 0.012746 -0.012387
4.84709 9.61333 12.36764 0.040829 -0.034635 -0.027570
6.72047 9.60067 8.39306 0.006918 -0.018769 0.031441
4.80034 9.60067 7.02047 -0.017151 0.008044 -0.035140
6.60190 9.59108 13.93691 -0.002417 -0.025095 0.032939
4.80573 7.67201 11.06482 -0.010691 -0.013848 0.029707
6.72047 7.68054 9.74976 0.363701 0.037985 0.006474
4.80034 7.68054 5.64686 0.051122 -0.006645 0.118896
6.25231 7.65560 15.28850 -0.000600 -0.006044 -0.014624
4.82654 13.51204 12.47893 -0.041875 0.010325 -0.053887
6.72047 13.44094 8.39306 0.146166 -0.002966 0.018150
4.80034 13.44094 7.02047 0.025578 -0.011162 0.012254
6.69439 13.30283 13.89645 0.041801 0.020679 0.000390
4.80003 11.57729 11.10668 0.014659 0.036176 0.025977
6.72047 11.52081 9.74976 0.081094 -0.110852 0.021787
4.80034 11.52081 5.64686 0.005616 -0.026102 -0.027525
6.24023 11.47836 15.37144 -0.068947 0.044284 -0.026990
8.65529 1.98850 12.49135 -0.028107 0.009482 0.069767
10.56074 1.92013 8.39306 -0.158130 -0.010607 -0.038614
8.64061 1.92013 7.02047 -0.047681 0.010501 -0.102663
10.47376 1.70664 13.97766 -0.046562 -0.015947 -0.103554
8.63965 -0.01404 11.18519 0.006395 -0.053058 -0.024225
10.56074 0.00000 9.74976 -0.469547 0.007912 -0.014765
8.64061 0.00000 5.64686 0.021089 -0.005189 0.073641
9.86325 -0.10970 15.36762 0.021365 0.019485 -0.006471
8.61496 5.74032 12.59199 -0.044876 -0.011578 -0.002286
10.56074 5.76040 8.39306 0.075784 -0.038946 0.027464
8.64061 5.76040 7.02047 0.031081 -0.014408 0.029260
10.68468 5.65267 13.75615 -0.041300 -0.031319 -0.005051
8.64514 3.88193 11.12427 0.014653 0.018217 -0.066412
10.56074 3.84027 9.74976 -0.084319 -0.127731 0.004297
8.64061 3.84027 5.64686 -0.007265 -0.019127 0.034034
11.56829 3.65616 14.59266 0.029654 0.058775 0.054616
8.60526 9.55723 12.63543 0.011202 -0.036377 -0.026427
10.56074 9.60067 8.39306 0.200150 -0.014144 0.061738
8.64061 9.60067 7.02047 0.010411 0.038140 0.073218
10.48328 9.48006 14.19939 -0.077939 -0.065717 -0.004365
8.63948 7.65963 11.19695 0.020211 -0.007713 0.032111
10.56074 7.68054 9.74976 -0.630286 0.078072 0.184335
8.64061 7.68054 5.64686 -0.010546 -0.015422 -0.090026
11.27466 7.47058 15.21943 0.080079 0.034952 -0.029224
8.63135 13.33061 12.49264 0.052643 -0.021624 0.064057
10.56074 13.44094 8.39306 -0.161067 -0.005763 -0.061967
8.64061 13.44094 7.02047 -0.037463 0.082961 -0.087517
10.52479 13.46887 13.92559 -0.013779 0.082336 -0.038946
8.64889 11.42920 11.14426 0.055292 0.025624 -0.019155
10.56074 11.52081 9.74976 -0.491794 0.014335 -0.134824
8.64061 11.52081 5.64686 0.006956 -0.009458 0.032877
11.23640 11.52679 15.18517 -0.028572 -0.003147 0.020535
12.45228 1.78381 12.60596 0.050143 -0.010871 0.005752
14.40101 1.92013 8.39306 0.141118 0.037708 -0.061534
12.48088 1.92013 7.02047 0.049678 -0.004301 0.047651
14.38883 1.93791 13.95667 -0.006522 -0.003944 -0.068896
12.47841 0.10400 11.03100 -0.026178 0.003925 0.046681
14.40101 0.00000 9.74976 0.438212 0.046864 0.027673
12.48088 0.00000 5.64686 -0.009023 -0.002880 -0.043980
15.29584 -0.05389 14.77258 0.129065 -0.021248 -0.109346
12.51154 5.49685 12.26874 0.037453 -0.152326 0.036413
14.40101 5.76040 8.39306 -0.074219 -0.019125 0.016609
12.48088 5.76040 7.02047 -0.018677 0.016068 -0.017724
14.26553 5.54236 13.85186 -0.014718 -0.048426 -0.005364
12.47969 3.56287 11.08124 -0.006985 0.150035 -0.034348
14.40101 3.84027 9.74976 0.077929 -0.201239 0.017821
12.48088 3.84027 5.64686 -0.038767 0.014966 -0.039442
13.79302 3.74913 15.36197 0.019803 0.076805 0.091674
12.52778 8.09184 13.20722 -0.046115 0.092239 0.167914
14.40101 9.60067 8.39306 -0.164730 -0.018652 0.055938
12.48088 9.60067 7.02047 -0.030935 0.000481 -0.024497
14.50483 9.46724 14.22380 0.009927 0.096851 0.005425
12.48600 7.40580 11.00491 0.017631 0.022231 -0.114262
14.40101 7.68054 9.74976 0.592189 0.073016 0.129762
12.48088 7.68054 5.64686 0.068680 -0.007537 0.078309
13.75078 7.45352 15.20088 -0.074520 0.000087 0.017099
12.46324 13.76944 12.56306 0.024333 -0.006714 -0.004500
14.40101 13.44094 8.39306 0.154557 -0.017212 -0.099248
12.48088 13.44094 7.02047 0.034716 -0.000554 0.076919
14.40628 13.33330 13.87192 -0.062354 0.137841 0.055201
12.47990 12.07146 10.91002 -0.000374 0.057993 -0.129057
14.40101 11.52081 9.74976 0.434356 0.034189 -0.170150
12.48088 11.52081 5.64686 0.001443 -0.029800 -0.063400
13.69723 11.49387 15.26585 0.080318 -0.004990 -0.026216
12.49761 10.70181 12.95214 0.023835 0.022553 -0.078649
-----------------------------------------------------------------------------------
total drift: 0.027865 0.007018 0.013645
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7506077410 eV
energy without entropy= -640.7714575148 energy(sigma->0) = -640.75755767
d Force = 0.1257730E-02[ 0.108E-02, 0.144E-02] d Energy = 0.1253929E-02 0.380E-05
d Force = 0.3906738E+00[ 0.401E+00, 0.380E+00] d Ewald = 0.3906911E+00-0.173E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2493: real time 0.2492
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1951: real time 0.1957
FEWALD: cpu time 0.0144: real time 0.0143
ORTHCH: cpu time 0.4492: real time 0.4548
LOOP+: cpu time 22.7386: real time 22.9001
----------------------------------------- Iteration 73( 1) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.2990: real time 2.3126
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1234
MIXING: cpu time 0.0067: real time 0.0067
--------------------------------------------
LOOP: cpu time 2.6695: real time 2.6902
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3884445E-03 (-0.9735112E-01)
number of electron 525.9999766 magnetization
augmentation part -22.6628278 magnetization
free energy = -0.640750218050E+03 energy without entropy= -0.640769885444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6000: real time 2.6135
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1166: real time 0.1238
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9703: real time 2.9910
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1533731E-02 (-0.3592565E-02)
number of electron 525.9999766 magnetization
augmentation part -22.6615371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8592
0.8592
free energy = -0.640751751781E+03 energy without entropy= -0.640774517288E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2169
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6028: real time 2.6158
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1164: real time 0.1237
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 2.9729: real time 2.9931
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1244416E-03 (-0.2966460E-03)
number of electron 525.9999766 magnetization
augmentation part -22.6621288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8673
0.8673 0.8673
free energy = -0.640751876222E+03 energy without entropy= -0.640771181928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 4) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2178
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6752: real time 2.6884
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1235
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0463: real time 3.0667
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.3225294E-04 (-0.9490002E-04)
number of electron 525.9999766 magnetization
augmentation part -22.6620651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9069
1.1579 1.1579 0.4050
free energy = -0.640751843970E+03 energy without entropy= -0.640773250505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 5) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2178
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6728: real time 2.6869
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1161: real time 0.1241
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.0443: real time 3.0663
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1658918E-04 (-0.7754015E-04)
number of electron 525.9999766 magnetization
augmentation part -22.6620110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9720
1.8514 1.0957 0.6382 0.3027
free energy = -0.640751827380E+03 energy without entropy= -0.640773101896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 6) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6406: real time 2.6544
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1170: real time 0.1243
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0127: real time 3.0338
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.3929855E-04 (-0.3667933E-04)
number of electron 525.9999766 magnetization
augmentation part -22.6621223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0436
2.4572 1.0819 0.9226 0.4730 0.2835
free energy = -0.640751788082E+03 energy without entropy= -0.640772316950E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 7) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3522: real time 2.3656
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 2.5990: real time 2.6123
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3493224E-05 (-0.6525881E-05)
number of electron 525.9999766 magnetization
augmentation part -22.6621223 magnetization
free energy = -0.640751791575E+03 energy without entropy= -0.640772622195E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5605 2 -88.2897 3 -87.9978 4 -88.6306 5 -88.5662
6 -88.2827 7 -88.3691 8 -88.4664 9 -88.8091 10 -88.2874
11 -87.9990 12 -88.7164 13 -88.3574 14 -88.2899 15 -88.3502
16 -89.0743 17 -89.0426 18 -88.2917 19 -88.0182 20 -88.7332
21 -88.6628 22 -88.3550 23 -88.3027 24 -89.1375 25 -88.6350
26 -88.3070 27 -88.0059 28 -88.6435 29 -88.4901 30 -88.3461
31 -88.3446 32 -89.1148 33 -88.4723 34 -88.2631 35 -88.0126
36 -88.4988 37 -88.1875 38 -88.2988 39 -88.3206 40 -88.9360
41 -88.5026 42 -88.2891 43 -88.0221 44 -88.5067 45 -88.3639
46 -88.2770 47 -88.3257 48 -88.2102 49 -88.4754 50 -88.2832
51 -88.0238 52 -88.5193 53 -88.2520 54 -88.3114 55 -88.4147
56 -88.1156 57 -88.4658 58 -88.2769 59 -88.0255 60 -88.5029
61 -88.3680 62 -88.3256 63 -88.3434 64 -88.2203 65 -88.5000
66 -88.2900 67 -87.9773 68 -88.6173 69 -88.5714 70 -88.3287
71 -88.3424 72 -88.2213 73 -88.6451 74 -88.3282 75 -87.9999
76 -88.7298 77 -88.3616 78 -88.3252 79 -88.3315 80 -88.9844
81 -88.8433 82 -88.3704 83 -88.0280 84 -89.4514 85 -88.5711
86 -88.4533 87 -88.3116 88 -89.0684 89 -88.5544 90 -88.3259
91 -87.9949 92 -88.7233 93 -88.4608 94 -88.4460 95 -88.3627
96 -88.9846 97 -88.5179 98 -88.2751 99 -88.0102 100 -88.5610
101 -88.2376 102 -88.3375 103 -88.3231 104 -88.8093 105 -88.3047
106 -88.3465 107 -88.0116 108 -88.7217 109 -88.3451 110 -88.3226
111 -88.3345 112 -88.1702 113 -89.3857 114 -88.3789 115 -88.0212
116 -89.4645 117 -88.5256 118 -88.4495 119 -88.3791 120 -89.0023
121 -88.6071 122 -88.3147 123 -88.0262 124 -88.7946 125 -88.8024
126 -88.4619 127 -88.3222 128 -89.0281 129-106.5683
E-fermi : 0.6399 XC(G=0): -5.7620 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.0317 2.00000
3 -21.0278 2.00000
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202 -1.2872 2.00000
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206 -1.2162 2.00000
207 -1.1459 2.00000
208 -1.1189 2.00000
209 -1.0827 2.00000
210 -1.0539 2.00000
211 -1.0238 2.00000
212 -0.9961 2.00000
213 -0.9502 2.00000
214 -0.9398 2.00000
215 -0.8793 2.00000
216 -0.8652 2.00000
217 -0.8283 2.00000
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219 -0.7612 2.00000
220 -0.7465 2.00000
221 -0.7156 2.00000
222 -0.6641 2.00000
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224 -0.5523 2.00000
225 -0.5430 2.00000
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230 -0.2986 2.00000
231 -0.2717 2.00000
232 -0.2265 2.00000
233 -0.2181 2.00000
234 -0.1383 2.00000
235 -0.1323 2.00000
236 -0.0781 2.00000
237 -0.0452 2.00001
238 -0.0077 2.00005
239 0.0471 2.00023
240 0.0504 2.00025
241 0.0591 2.00032
242 0.0737 2.00047
243 0.1067 2.00107
244 0.1170 2.00137
245 0.1470 2.00271
246 0.1591 2.00351
247 0.2158 2.01063
248 0.2416 2.01643
249 0.3703 2.06698
250 0.3728 2.06766
251 0.3788 2.06911
252 0.3956 2.07091
253 0.4126 2.06823
254 0.4332 2.05654
255 0.4933 1.94167
256 0.4945 1.93812
257 0.5030 1.90893
258 0.5107 1.87948
259 0.5224 1.82863
260 0.5289 1.79788
261 0.5579 1.63371
262 0.5616 1.60985
263 0.5733 1.53085
264 0.5870 1.43069
265 0.7641 0.14177
266 0.7956 0.03127
267 0.8535 -0.06163
268 0.9614 -0.04547
269 1.1472 -0.00197
270 1.2387 -0.00019
271 1.2989 -0.00003
272 1.3104 -0.00002
273 1.3425 -0.00001
274 1.3808 -0.00000
275 1.4017 -0.00000
276 1.4547 -0.00000
277 1.4618 -0.00000
278 1.4870 -0.00000
279 1.5016 -0.00000
280 1.5334 -0.00000
281 1.5663 -0.00000
282 1.6089 -0.00000
283 1.6999 -0.00000
284 1.9076 -0.00000
285 1.9284 -0.00000
286 2.0444 -0.00000
287 2.0525 -0.00000
288 2.1096 -0.00000
289 2.1129 -0.00000
290 2.1356 -0.00000
291 2.2286 -0.00000
292 2.2617 -0.00000
293 2.2850 -0.00000
294 2.3138 -0.00000
295 2.3270 -0.00000
296 2.3866 -0.00000
297 2.4066 -0.00000
298 2.4677 -0.00000
299 2.4963 -0.00000
300 2.5787 -0.00000
301 2.6034 -0.00000
302 2.6297 -0.00000
303 2.6439 -0.00000
304 2.6735 -0.00000
305 2.7085 -0.00000
306 2.7393 -0.00000
307 2.7785 -0.00000
308 2.8300 -0.00000
309 2.8548 -0.00000
310 2.8839 -0.00000
311 2.8999 -0.00000
312 2.9158 -0.00000
313 2.9405 -0.00000
314 2.9733 -0.00000
315 3.0180 -0.00000
316 3.0509 -0.00000
317 3.0668 -0.00000
318 3.0854 -0.00000
319 3.0909 -0.00000
320 3.1195 -0.00000
321 3.1317 -0.00000
322 3.1671 -0.00000
323 3.1743 -0.00000
324 3.2162 -0.00000
325 3.2254 -0.00000
326 3.2400 -0.00000
327 3.2677 -0.00000
328 3.2966 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.001 -0.001 -0.004 0.002 -0.001
26.561 37.067 -0.003 0.001 -0.001 -0.005 0.002 -0.001
-0.002 -0.003 4.269 -0.000 0.000 7.960 -0.001 0.000
0.001 0.001 -0.000 4.270 0.000 -0.001 7.962 0.000
-0.001 -0.001 0.000 0.000 4.270 0.000 0.000 7.961
-0.004 -0.005 7.960 -0.001 0.000 14.852 -0.001 0.000
0.002 0.002 -0.001 7.962 0.000 -0.001 14.855 0.001
-0.001 -0.001 0.000 0.000 7.961 0.000 0.001 14.855
total augmentation occupancy for first ion, spin component: 1
5.819 -2.238 0.024 -0.010 0.073 -0.003 -0.004 -0.024
-2.238 0.999 0.006 -0.011 -0.049 -0.007 0.009 0.013
0.024 0.006 3.297 -0.078 -0.015 -0.796 0.024 0.002
-0.010 -0.011 -0.078 3.149 -0.014 0.024 -0.770 0.002
0.073 -0.049 -0.015 -0.014 3.115 0.002 0.002 -0.753
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-0.024 0.013 0.002 0.002 -0.753 -0.000 -0.001 0.190
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1163: real time 0.1237
FORLOC: cpu time 0.2401: real time 0.2401
FORNL : cpu time 0.4146: real time 0.4171
STRESS: cpu time 1.2814: real time 1.2858
FORCOR: cpu time 0.4578: real time 0.4577
FORHAR: cpu time 0.2784: real time 0.2784
MIXING: cpu time 0.0089: real time 0.0089
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37479.89348 38811.97488-47979.24784 -9.23514 -116.18632 81.96809
Hartree 41080.13078 41713.09663-39864.04864 -8.10971 -66.30909 17.20279
E(xc) -1670.16059 -1671.69669 -1670.54251 -0.01831 -0.05313 -0.42544
Local -85109.49546-87168.54487 81291.66214 17.39689 183.11278 -108.34301
n-local 5045.32324 5148.52404 5019.53143 0.21739 -4.95034 15.72211
augment -575.28710 -593.63175 -577.53435 -0.03696 0.97205 -1.58299
Kinetic 3598.58236 3681.03170 3649.65572 0.35993 5.27064 -5.58733
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.3615096 44.4057123 -6.8722696 0.5741002 1.8565864 -1.0457831
in kB -8.9053883 14.4527884 -2.2367271 0.1868532 0.6042657 -0.3403725
external PRESSURE = 1.1035577 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.766E+01 -.113E+02 -.138E+03 0.784E+01 0.120E+02 0.137E+03 -.125E+00 -.569E+00 0.358E+00 -.130E-02 -.560E-03 0.978E-03
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-----------------------------------------------------------------------------------------------
0.150E+02 0.402E+01 -.724E+02 -.291E-12 0.206E-12 -.568E-12 -.150E+02 -.401E+01 0.725E+02 0.111E-03 -.149E-01 -.844E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92935 1.96176 12.51202 0.056271 0.122740 0.004573
2.88020 1.92013 8.39306 -0.107290 -0.004450 0.025516
0.96007 1.92013 7.02047 -0.007839 0.002567 -0.112890
2.87605 1.88837 13.85942 0.069657 -0.100230 0.042902
0.95344 -0.02102 11.18226 0.056064 -0.002169 -0.087816
2.88020 0.00000 9.74976 -0.428484 -0.029330 -0.016497
0.96007 0.00000 5.64686 0.047629 -0.007197 0.104266
2.23536 -0.04716 15.02368 -0.067796 -0.019196 0.176989
0.93537 5.71670 12.60416 -0.007510 -0.022414 -0.080583
2.88020 5.76040 8.39306 -0.045853 -0.029014 0.061245
0.96007 5.76040 7.02047 -0.014026 -0.030709 0.024979
2.94730 5.71990 13.89098 0.064915 -0.009398 0.019355
0.95919 3.85636 11.12967 -0.011063 0.044443 -0.067357
2.88020 3.84027 9.74976 -0.069707 -0.011491 0.014350
0.96007 3.84027 5.64686 0.049351 0.001435 0.051142
4.01019 3.79434 14.63855 -0.088564 -0.128257 0.000193
0.96076 9.53666 12.60407 0.008282 0.014312 0.010533
2.88020 9.60067 8.39306 -0.013597 0.022158 0.071014
0.96007 9.60067 7.02047 -0.040500 0.044176 0.074326
2.97288 9.56420 13.87608 0.070718 0.058608 0.044322
0.94909 7.62936 11.19655 0.035493 -0.016585 -0.017268
2.88020 7.68054 9.74976 -0.357047 -0.021090 0.069533
0.96007 7.68054 5.64686 0.006989 -0.009203 -0.107885
4.04932 7.63373 14.59981 -0.041547 -0.019982 -0.032227
0.97199 13.32443 12.47233 -0.033941 -0.116781 0.057920
2.88020 13.44094 8.39306 -0.139777 0.017778 0.052768
0.96007 13.44094 7.02047 -0.044189 0.057842 -0.082934
2.88929 13.38551 13.85882 -0.011164 0.199716 0.058739
0.95172 11.41928 11.13465 -0.027215 0.019312 -0.045451
2.88020 11.52081 9.74976 -0.093875 -0.148900 -0.025734
0.96007 11.52081 5.64686 0.034422 -0.009279 0.019903
4.00251 11.49209 14.68361 -0.036168 0.020217 -0.067009
4.83071 1.82116 12.47857 -0.075956 -0.001951 -0.018320
6.72047 1.92013 8.39306 0.117095 0.005153 0.009754
4.80034 1.92013 7.02047 0.025129 0.004520 -0.013902
6.71754 1.99435 13.88376 0.013500 -0.042717 -0.045718
4.79785 -0.01435 11.05476 0.021056 -0.000129 0.022203
6.72047 0.00000 9.74976 0.320597 -0.042753 0.010673
4.80034 0.00000 5.64686 0.003746 -0.007352 0.002563
7.65930 -0.03962 14.59313 -0.015501 -0.023225 0.021214
4.84953 5.73342 12.38727 0.052612 0.004661 -0.003227
6.72047 5.76040 8.39306 0.047265 -0.005497 0.019168
4.80034 5.76040 7.02047 -0.018492 -0.007230 -0.063733
6.63196 5.72145 13.94068 0.003715 0.009727 -0.033353
4.80143 3.76720 11.10734 -0.019537 -0.009357 0.046162
6.72047 3.84027 9.74976 0.043563 -0.015869 0.013649
4.80034 3.84027 5.64686 0.010125 0.010900 0.002011
6.24174 3.81796 15.34200 -0.076703 0.013363 -0.013962
4.84608 9.61277 12.36816 0.046861 -0.035884 -0.028876
6.72047 9.60067 8.39306 0.007299 -0.019465 0.031227
4.80034 9.60067 7.02047 -0.018243 0.006242 -0.035926
6.60176 9.58956 13.93654 -0.003945 -0.024121 0.033591
4.80581 7.67172 11.06517 -0.012057 -0.015533 0.028404
6.72047 7.68054 9.74976 0.361599 0.038280 0.005971
4.80034 7.68054 5.64686 0.053180 -0.007128 0.117185
6.25361 7.65418 15.28825 -0.002979 -0.009060 -0.013696
4.82686 13.51045 12.47904 -0.043520 0.008754 -0.059091
6.72047 13.44094 8.39306 0.146738 -0.003790 0.018955
4.80034 13.44094 7.02047 0.026935 -0.009212 0.012046
6.69420 13.29907 13.89661 0.040496 0.027239 -0.001297
4.80006 11.57615 11.10654 0.015567 0.040511 0.025783
6.72047 11.52081 9.74976 0.077833 -0.115973 0.018412
4.80034 11.52081 5.64686 0.003723 -0.026926 -0.026193
6.24239 11.47540 15.37348 -0.079122 0.045049 -0.031681
8.65664 1.98674 12.49104 -0.031056 0.009077 0.074965
10.56074 1.92013 8.39306 -0.157579 -0.009877 -0.038290
8.64061 1.92013 7.02047 -0.049619 0.011385 -0.101741
10.47233 1.70049 13.98029 -0.048666 -0.015514 -0.113680
8.63989 -0.01487 11.18460 0.003051 -0.057241 -0.022794
10.56074 0.00000 9.74976 -0.468186 0.002445 -0.016560
8.64061 0.00000 5.64686 0.023270 -0.005576 0.073226
9.86184 -0.11640 15.36950 0.024310 0.022630 -0.006701
8.61572 5.73975 12.59131 -0.050772 -0.012073 -0.003990
10.56074 5.76040 8.39306 0.076524 -0.039780 0.027446
8.64061 5.76040 7.02047 0.031821 -0.015618 0.029379
10.68530 5.64927 13.75375 -0.040746 -0.034031 -0.003832
8.64509 3.88097 11.12468 0.017762 0.016753 -0.069858
10.56074 3.84027 9.74976 -0.085656 -0.129543 0.005332
8.64061 3.84027 5.64686 -0.005789 -0.020389 0.033019
11.56753 3.65066 14.58827 0.031229 0.063551 0.060658
8.60538 9.55609 12.63613 0.011848 -0.040956 -0.030118
10.56074 9.60067 8.39306 0.199166 -0.013744 0.060253
8.64061 9.60067 7.02047 0.011011 0.039380 0.072690
10.48330 9.47515 14.20000 -0.084068 -0.068875 -0.002678
8.63950 7.65931 11.19659 0.021218 -0.008901 0.033919
10.56074 7.68054 9.74976 -0.634476 0.078572 0.180956
8.64061 7.68054 5.64686 -0.012680 -0.015983 -0.089580
11.27336 7.46506 15.22009 0.086202 0.034957 -0.027196
8.63007 13.32888 12.49144 0.059536 -0.020579 0.070066
10.56074 13.44094 8.39306 -0.160154 -0.006136 -0.061009
8.64061 13.44094 7.02047 -0.038478 0.083529 -0.086237
10.52370 13.46307 13.92572 -0.013429 0.088354 -0.039500
8.64842 11.42699 11.14398 0.059628 0.030847 -0.020912
10.56074 11.52081 9.74976 -0.488453 0.010057 -0.130187
8.64061 11.52081 5.64686 0.008072 -0.010009 0.032534
11.23588 11.52180 15.18696 -0.030534 -0.000513 0.019262
12.45015 1.77883 12.60614 0.055984 -0.004626 0.002316
14.40101 1.92013 8.39306 0.141175 0.039378 -0.060704
12.48088 1.92013 7.02047 0.050408 -0.005871 0.048782
14.38669 1.93687 13.95519 0.003942 -0.030669 -0.077898
12.47825 0.09866 11.03138 -0.025211 0.005099 0.048932
14.40101 0.00000 9.74976 0.434271 0.042239 0.028854
12.48088 0.00000 5.64686 -0.008175 -0.002718 -0.046106
15.31408 -0.05961 14.73939 0.140422 -0.017620 -0.085100
12.51125 5.49374 12.26565 0.040891 -0.157879 0.037640
14.40101 5.76040 8.39306 -0.075172 -0.019095 0.017001
12.48088 5.76040 7.02047 -0.019248 0.015592 -0.017323
14.26480 5.53754 13.85068 -0.015405 -0.050127 -0.006825
12.47957 3.55817 11.08068 -0.010056 0.152317 -0.037060
14.40101 3.84027 9.74976 0.079205 -0.206939 0.020332
12.48088 3.84027 5.64686 -0.038787 0.014142 -0.040322
13.79098 3.74557 15.36223 0.021655 0.079813 0.101029
12.52940 8.08249 13.20820 -0.052134 0.101164 0.168214
14.40101 9.60067 8.39306 -0.163315 -0.017430 0.055944
12.48088 9.60067 7.02047 -0.031299 0.001008 -0.024551
14.50514 9.45996 14.22462 0.012252 0.101877 0.004790
12.48609 7.40367 11.00343 0.018836 0.021873 -0.108269
14.40101 7.68054 9.74976 0.595338 0.071785 0.125346
12.48088 7.68054 5.64686 0.068398 -0.007707 0.078509
13.75090 7.44676 15.20215 -0.074878 0.003241 0.024912
12.46284 13.76391 12.56415 0.030588 -0.012110 -0.005029
14.40101 13.44094 8.39306 0.152670 -0.018038 -0.097533
12.48088 13.44094 7.02047 0.034976 0.000986 0.077526
14.40672 13.31992 13.86918 -0.060017 0.172306 0.053136
12.47995 12.06452 10.91379 -0.004707 0.061137 -0.140038
14.40101 11.52081 9.74976 0.430173 0.030605 -0.168372
12.48088 11.52081 5.64686 0.002263 -0.029511 -0.062938
13.69718 11.48620 15.27017 0.085736 -0.005471 -0.029812
12.49744 10.69361 12.95500 0.029696 0.024195 -0.085140
-----------------------------------------------------------------------------------
total drift: 0.034434 0.003814 0.011877
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7517915751 eV
energy without entropy= -640.7726221954 energy(sigma->0) = -640.75873512
d Force = 0.1137894E-02[ 0.122E-03, 0.215E-02] d Energy = 0.1183834E-02-0.459E-04
d Force = 0.8419064E+00[ 0.882E+00, 0.802E+00] d Ewald = 0.8420667E+00-0.160E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2497: real time 0.2496
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1950: real time 0.1950
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4441: real time 0.4498
LOOP+: cpu time 24.0598: real time 24.2179
----------------------------------------- Iteration 74( 1) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3716: real time 2.3850
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1235
MIXING: cpu time 0.0067: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.7425: real time 2.7629
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1721928E-02 (-0.5284891E-03)
number of electron 525.9999766 magnetization
augmentation part -22.6622216 magnetization
free energy = -0.640753510010E+03 energy without entropy= -0.640774178041E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
POTLOK: cpu time 0.2168: real time 0.2168
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6187: real time 2.6324
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1164: real time 0.1241
MIXING: cpu time 0.0070: real time 0.0070
--------------------------------------------
LOOP: cpu time 2.9886: real time 3.0100
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1541181E-04 (-0.2566594E-04)
number of electron 525.9999766 magnetization
augmentation part -22.6621545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8755
0.8755
free energy = -0.640753525422E+03 energy without entropy= -0.640774456716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.0483: real time 2.0620
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.2947: real time 2.3083
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.3440764E-05 (-0.2955081E-05)
number of electron 525.9999766 magnetization
augmentation part -22.6621545 magnetization
free energy = -0.640753528863E+03 energy without entropy= -0.640774204197E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5605 2 -88.2894 3 -87.9972 4 -88.6294 5 -88.5666
6 -88.2827 7 -88.3678 8 -88.4634 9 -88.8090 10 -88.2876
11 -87.9992 12 -88.7163 13 -88.3574 14 -88.2900 15 -88.3497
16 -89.0736 17 -89.0426 18 -88.2922 19 -88.0186 20 -88.7333
21 -88.6629 22 -88.3553 23 -88.3033 24 -89.1377 25 -88.6351
26 -88.3070 27 -88.0057 28 -88.6422 29 -88.4907 30 -88.3465
31 -88.3449 32 -89.1145 33 -88.4722 34 -88.2628 35 -88.0121
36 -88.4986 37 -88.1873 38 -88.2988 39 -88.3190 40 -88.9361
41 -88.5028 42 -88.2896 43 -88.0223 44 -88.5067 45 -88.3641
46 -88.2770 47 -88.3255 48 -88.2099 49 -88.4757 50 -88.2838
51 -88.0243 52 -88.5192 53 -88.2523 54 -88.3116 55 -88.4149
56 -88.1155 57 -88.4656 58 -88.2768 59 -88.0254 60 -88.5029
61 -88.3682 62 -88.3259 63 -88.3443 64 -88.2202 65 -88.4997
66 -88.2900 67 -87.9770 68 -88.6173 69 -88.5713 70 -88.3289
71 -88.3416 72 -88.2211 73 -88.6452 74 -88.3286 75 -88.0006
76 -88.7297 77 -88.3617 78 -88.3254 79 -88.3317 80 -88.9843
81 -88.8434 82 -88.3710 83 -88.0289 84 -89.4515 85 -88.5713
86 -88.4536 87 -88.3133 88 -89.0684 89 -88.5544 90 -88.3260
91 -87.9950 92 -88.7232 93 -88.4613 94 -88.4464 95 -88.3636
96 -88.9845 97 -88.5178 98 -88.2748 99 -88.0098 100 -88.5610
101 -88.2374 102 -88.3374 103 -88.3222 104 -88.8117 105 -88.3050
106 -88.3468 107 -88.0121 108 -88.7216 109 -88.3452 110 -88.3225
111 -88.3345 112 -88.1705 113 -89.3855 114 -88.3793 115 -88.0220
116 -89.4644 117 -88.5257 118 -88.4496 119 -88.3804 120 -89.0025
121 -88.6068 122 -88.3146 123 -88.0260 124 -88.7949 125 -88.8025
126 -88.4620 127 -88.3227 128 -89.0287 129-106.5685
E-fermi : 0.6398 XC(G=0): -5.7622 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0525 2.00000
2 -21.0319 2.00000
3 -21.0279 2.00000
4 -20.9976 2.00000
5 -20.9904 2.00000
6 -11.7599 2.00000
7 -11.0482 2.00000
8 -10.8899 2.00000
9 -10.7699 2.00000
10 -10.4899 2.00000
11 -10.4794 2.00000
12 -10.4107 2.00000
13 -10.3136 2.00000
14 -10.0420 2.00000
15 -10.0190 2.00000
16 -9.9952 2.00000
17 -9.9482 2.00000
18 -9.8750 2.00000
19 -9.7522 2.00000
20 -9.5770 2.00000
21 -9.5566 2.00000
22 -9.4162 2.00000
23 -9.3711 2.00000
24 -9.3396 2.00000
25 -9.2987 2.00000
26 -9.2147 2.00000
27 -9.1831 2.00000
28 -9.0112 2.00000
29 -9.0060 2.00000
30 -8.9899 2.00000
31 -8.9141 2.00000
32 -8.8918 2.00000
33 -8.8568 2.00000
34 -8.8099 2.00000
35 -8.7695 2.00000
36 -8.7039 2.00000
37 -8.6516 2.00000
38 -8.6429 2.00000
39 -8.5913 2.00000
40 -8.5350 2.00000
41 -8.4649 2.00000
42 -8.4453 2.00000
43 -8.4388 2.00000
44 -8.4253 2.00000
45 -8.3563 2.00000
46 -8.3408 2.00000
47 -8.2805 2.00000
48 -8.2258 2.00000
49 -8.2216 2.00000
50 -8.2079 2.00000
51 -8.1513 2.00000
52 -8.1107 2.00000
53 -7.9170 2.00000
54 -7.9064 2.00000
55 -7.8078 2.00000
56 -7.8050 2.00000
57 -7.7380 2.00000
58 -7.6915 2.00000
59 -7.5787 2.00000
60 -7.4897 2.00000
61 -7.3298 2.00000
62 -7.2886 2.00000
63 -7.2453 2.00000
64 -7.2136 2.00000
65 -7.1129 2.00000
66 -7.0703 2.00000
67 -7.0485 2.00000
68 -6.9626 2.00000
69 -6.8418 2.00000
70 -6.8192 2.00000
71 -6.6288 2.00000
72 -6.6042 2.00000
73 -6.5820 2.00000
74 -6.4781 2.00000
75 -6.3858 2.00000
76 -6.2871 2.00000
77 -6.2735 2.00000
78 -6.2064 2.00000
79 -6.1611 2.00000
80 -6.1525 2.00000
81 -6.1308 2.00000
82 -6.0304 2.00000
83 -5.9269 2.00000
84 -5.8967 2.00000
85 -5.8841 2.00000
86 -5.7782 2.00000
87 -5.7420 2.00000
88 -5.7275 2.00000
89 -5.7086 2.00000
90 -5.7046 2.00000
91 -5.6781 2.00000
92 -5.6413 2.00000
93 -5.6106 2.00000
94 -5.5651 2.00000
95 -5.5424 2.00000
96 -5.5242 2.00000
97 -5.5083 2.00000
98 -5.4505 2.00000
99 -5.3776 2.00000
100 -5.2829 2.00000
101 -5.2514 2.00000
102 -5.2478 2.00000
103 -5.2306 2.00000
104 -5.0966 2.00000
105 -4.9895 2.00000
106 -4.9154 2.00000
107 -4.7725 2.00000
108 -4.6251 2.00000
109 -4.5344 2.00000
110 -4.5078 2.00000
111 -4.4909 2.00000
112 -4.3828 2.00000
113 -4.3817 2.00000
114 -4.3398 2.00000
115 -4.3265 2.00000
116 -4.2615 2.00000
117 -4.2094 2.00000
118 -4.1767 2.00000
119 -4.0213 2.00000
120 -4.0038 2.00000
121 -3.9170 2.00000
122 -3.8511 2.00000
123 -3.8098 2.00000
124 -3.6895 2.00000
125 -3.5424 2.00000
126 -3.4852 2.00000
127 -3.4391 2.00000
128 -3.3627 2.00000
129 -3.2802 2.00000
130 -3.2475 2.00000
131 -3.2350 2.00000
132 -3.2216 2.00000
133 -3.1696 2.00000
134 -3.1595 2.00000
135 -3.1316 2.00000
136 -3.1060 2.00000
137 -3.0613 2.00000
138 -3.0207 2.00000
139 -3.0111 2.00000
140 -2.9930 2.00000
141 -2.9848 2.00000
142 -2.9511 2.00000
143 -2.9403 2.00000
144 -2.9355 2.00000
145 -2.8828 2.00000
146 -2.8436 2.00000
147 -2.7987 2.00000
148 -2.7638 2.00000
149 -2.7374 2.00000
150 -2.6826 2.00000
151 -2.6596 2.00000
152 -2.6495 2.00000
153 -2.6344 2.00000
154 -2.6124 2.00000
155 -2.5989 2.00000
156 -2.5913 2.00000
157 -2.5502 2.00000
158 -2.5342 2.00000
159 -2.4259 2.00000
160 -2.4168 2.00000
161 -2.4146 2.00000
162 -2.3754 2.00000
163 -2.3733 2.00000
164 -2.3448 2.00000
165 -2.3323 2.00000
166 -2.2776 2.00000
167 -2.2655 2.00000
168 -2.2296 2.00000
169 -2.2135 2.00000
170 -2.2035 2.00000
171 -2.1616 2.00000
172 -2.1315 2.00000
173 -2.1004 2.00000
174 -2.0851 2.00000
175 -2.0674 2.00000
176 -2.0480 2.00000
177 -2.0075 2.00000
178 -1.9861 2.00000
179 -1.9583 2.00000
180 -1.9297 2.00000
181 -1.8820 2.00000
182 -1.8526 2.00000
183 -1.8318 2.00000
184 -1.7972 2.00000
185 -1.6900 2.00000
186 -1.6697 2.00000
187 -1.6489 2.00000
188 -1.6266 2.00000
189 -1.5985 2.00000
190 -1.5722 2.00000
191 -1.5483 2.00000
192 -1.5408 2.00000
193 -1.5325 2.00000
194 -1.5079 2.00000
195 -1.4799 2.00000
196 -1.4193 2.00000
197 -1.4101 2.00000
198 -1.3996 2.00000
199 -1.3622 2.00000
200 -1.3443 2.00000
201 -1.3286 2.00000
202 -1.2872 2.00000
203 -1.2692 2.00000
204 -1.2567 2.00000
205 -1.2305 2.00000
206 -1.2164 2.00000
207 -1.1459 2.00000
208 -1.1190 2.00000
209 -1.0827 2.00000
210 -1.0541 2.00000
211 -1.0238 2.00000
212 -0.9959 2.00000
213 -0.9502 2.00000
214 -0.9396 2.00000
215 -0.8795 2.00000
216 -0.8653 2.00000
217 -0.8283 2.00000
218 -0.8220 2.00000
219 -0.7612 2.00000
220 -0.7465 2.00000
221 -0.7156 2.00000
222 -0.6641 2.00000
223 -0.5953 2.00000
224 -0.5524 2.00000
225 -0.5433 2.00000
226 -0.5215 2.00000
227 -0.4610 2.00000
228 -0.4300 2.00000
229 -0.4106 2.00000
230 -0.2984 2.00000
231 -0.2717 2.00000
232 -0.2263 2.00000
233 -0.2181 2.00000
234 -0.1384 2.00000
235 -0.1325 2.00000
236 -0.0784 2.00000
237 -0.0453 2.00001
238 -0.0077 2.00005
239 0.0470 2.00023
240 0.0504 2.00025
241 0.0591 2.00032
242 0.0736 2.00047
243 0.1067 2.00107
244 0.1167 2.00136
245 0.1469 2.00271
246 0.1588 2.00350
247 0.2157 2.01061
248 0.2411 2.01631
249 0.3703 2.06700
250 0.3727 2.06766
251 0.3788 2.06912
252 0.3957 2.07091
253 0.4126 2.06820
254 0.4332 2.05648
255 0.4933 1.94162
256 0.4942 1.93859
257 0.5029 1.90872
258 0.5105 1.87963
259 0.5224 1.82825
260 0.5288 1.79791
261 0.5581 1.63164
262 0.5614 1.61053
263 0.5731 1.53125
264 0.5869 1.43140
265 0.7638 0.14239
266 0.7955 0.03136
267 0.8537 -0.06179
268 0.9611 -0.04554
269 1.1472 -0.00196
270 1.2388 -0.00019
271 1.2987 -0.00003
272 1.3105 -0.00002
273 1.3427 -0.00001
274 1.3807 -0.00000
275 1.4013 -0.00000
276 1.4550 -0.00000
277 1.4615 -0.00000
278 1.4870 -0.00000
279 1.5014 -0.00000
280 1.5338 -0.00000
281 1.5665 -0.00000
282 1.6087 -0.00000
283 1.7001 -0.00000
284 1.9075 -0.00000
285 1.9282 -0.00000
286 2.0443 -0.00000
287 2.0525 -0.00000
288 2.1096 -0.00000
289 2.1128 -0.00000
290 2.1354 -0.00000
291 2.2286 -0.00000
292 2.2619 -0.00000
293 2.2851 -0.00000
294 2.3136 -0.00000
295 2.3270 -0.00000
296 2.3867 -0.00000
297 2.4066 -0.00000
298 2.4678 -0.00000
299 2.4963 -0.00000
300 2.5789 -0.00000
301 2.6032 -0.00000
302 2.6296 -0.00000
303 2.6439 -0.00000
304 2.6733 -0.00000
305 2.7083 -0.00000
306 2.7392 -0.00000
307 2.7783 -0.00000
308 2.8298 -0.00000
309 2.8547 -0.00000
310 2.8839 -0.00000
311 2.9000 -0.00000
312 2.9158 -0.00000
313 2.9404 -0.00000
314 2.9734 -0.00000
315 3.0179 -0.00000
316 3.0509 -0.00000
317 3.0669 -0.00000
318 3.0853 -0.00000
319 3.0908 -0.00000
320 3.1196 -0.00000
321 3.1319 -0.00000
322 3.1670 -0.00000
323 3.1742 -0.00000
324 3.2165 -0.00000
325 3.2252 -0.00000
326 3.2400 -0.00000
327 3.2677 -0.00000
328 3.2966 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.001 -0.001 -0.004 0.002 -0.001
26.561 37.067 -0.003 0.001 -0.001 -0.005 0.002 -0.001
-0.002 -0.003 4.269 -0.000 0.000 7.960 -0.001 0.000
0.001 0.001 -0.000 4.270 0.000 -0.001 7.962 0.000
-0.001 -0.001 0.000 0.000 4.270 0.000 0.000 7.961
-0.004 -0.005 7.960 -0.001 0.000 14.852 -0.001 0.000
0.002 0.002 -0.001 7.962 0.000 -0.001 14.855 0.001
-0.001 -0.001 0.000 0.000 7.961 0.000 0.001 14.854
total augmentation occupancy for first ion, spin component: 1
5.818 -2.238 0.024 -0.009 0.072 -0.003 -0.004 -0.024
-2.238 0.999 0.006 -0.011 -0.048 -0.007 0.009 0.013
0.024 0.006 3.296 -0.079 -0.015 -0.796 0.024 0.002
-0.009 -0.011 -0.079 3.149 -0.015 0.024 -0.770 0.002
0.072 -0.048 -0.015 -0.015 3.115 0.002 0.002 -0.753
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-0.024 0.013 0.002 0.002 -0.753 -0.000 -0.001 0.190
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1237
FORLOC: cpu time 0.2399: real time 0.2398
FORNL : cpu time 0.4167: real time 0.4196
STRESS: cpu time 1.2796: real time 1.2847
FORCOR: cpu time 0.4580: real time 0.4579
FORHAR: cpu time 0.2786: real time 0.2786
MIXING: cpu time 0.0074: real time 0.0074
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37480.03129 38811.75801-47979.26286 -9.19278 -116.15794 82.03352
Hartree 41080.19577 41712.98994-39864.05320 -8.08966 -66.30511 17.24651
E(xc) -1670.15998 -1671.69420 -1670.54126 -0.01868 -0.05420 -0.42574
Local -85109.68525-87168.22087 81291.68192 17.33404 183.08041 -108.46176
n-local 5045.34043 5148.49982 5019.53159 0.22378 -4.93459 15.73236
augment -575.28822 -593.63106 -577.53485 -0.03734 0.97126 -1.58488
Kinetic 3598.56863 3681.03279 3649.65236 0.36244 5.27708 -5.58889
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.3455532 44.3862157 -6.8745194 0.5818078 1.8769142 -1.0488825
in kB -8.9001949 14.4464429 -2.2374593 0.1893618 0.6108819 -0.3413812
external PRESSURE = 1.1029295 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.612E+02 -.341E+02 -.383E+03 -.623E+02 0.344E+02 0.383E+03 0.111E+01 -.333E+00 -.359E+00 0.572E-03 0.588E-03 -.599E-03
-.693E+00 0.368E+01 -.149E+03 0.139E+01 -.445E+01 0.148E+03 -.646E+00 0.772E+00 0.147E+01 0.317E-03 0.695E-03 -.255E-02
-.527E+01 -.177E+01 0.153E+03 0.531E+01 0.205E+01 -.152E+03 0.927E-01 -.243E+00 -.423E+00 0.608E-02 -.187E-02 -.528E-02
-.188E+00 -.162E+01 0.240E+03 0.236E+00 0.159E+01 -.241E+03 -.307E-02 0.285E-01 0.772E+00 0.495E-02 -.258E-02 -.205E-02
-.107E+02 -.348E+01 -.248E+03 0.107E+02 0.371E+01 0.248E+03 0.350E-01 -.255E+00 0.202E+00 0.609E-03 0.149E-02 -.468E-03
-.154E+01 -.173E+02 -.220E+02 0.145E+01 0.176E+02 0.233E+02 0.666E-01 -.314E+00 -.119E+01 0.191E-02 0.102E-02 -.403E-02
-.132E+02 -.796E+01 0.615E+02 0.126E+02 0.811E+01 -.620E+02 0.107E+01 -.113E+00 0.438E+00 0.369E-02 0.140E-02 -.565E-02
-.151E+00 -.177E+01 0.318E+03 0.189E+00 0.178E+01 -.320E+03 -.508E-01 -.108E-01 0.217E+01 0.477E-02 0.185E-02 -.676E-03
0.750E+01 -.864E+01 -.311E+03 -.586E+01 0.909E+01 0.308E+03 -.151E+01 -.457E+00 0.250E+01 0.442E-03 0.160E-02 0.509E-03
-.306E+01 0.216E+02 -.102E+03 0.314E+01 -.226E+02 0.101E+03 -.484E-01 0.777E+00 0.111E+01 0.139E-02 0.948E-03 -.573E-03
-.565E+01 0.337E+01 0.154E+03 0.573E+01 -.348E+01 -.154E+03 -.162E+00 0.981E-01 -.600E-01 0.639E-02 -.401E-02 -.233E-02
-.248E+00 0.207E+01 0.241E+03 0.210E+00 -.216E+01 -.242E+03 0.129E-01 0.106E+00 0.659E+00 0.597E-02 -.657E-02 -.544E-04
-.486E+02 0.172E+02 -.237E+03 0.472E+02 -.184E+02 0.236E+03 0.135E+01 0.122E+01 0.444E+00 0.215E-02 -.268E-03 -.942E-03
-.113E+01 0.136E+02 -.253E+02 0.107E+01 -.116E+02 0.260E+02 0.504E-01 -.185E+01 -.738E+00 0.208E-02 -.348E-02 -.228E-02
-.853E+01 -.132E+00 0.587E+02 0.852E+01 -.257E+00 -.592E+02 0.839E-01 0.186E+00 0.502E+00 0.419E-02 -.355E-02 -.432E-02
-.215E+00 0.226E+00 0.316E+03 0.197E+00 -.267E+00 -.318E+03 -.262E-01 0.609E-01 0.209E+01 0.572E-02 -.580E-02 -.873E-03
-.303E+02 0.843E+01 -.336E+03 0.310E+02 -.794E+01 0.338E+03 -.633E+00 -.411E+00 -.187E+01 0.769E-03 -.759E-03 -.745E-03
-.246E+01 0.656E+02 -.165E+03 0.264E+01 -.659E+02 0.163E+03 -.232E+00 0.394E+00 0.194E+01 0.172E-02 -.885E-03 -.267E-02
-.672E+01 0.434E+01 0.159E+03 0.683E+01 -.432E+01 -.159E+03 -.281E+00 -.396E-01 0.654E-01 0.631E-02 0.205E-02 -.142E-02
-.218E+00 0.253E+01 0.244E+03 0.162E+00 -.238E+01 -.245E+03 0.195E-01 -.161E+00 0.724E+00 0.600E-02 0.361E-02 0.614E-03
-.106E+03 0.298E+02 -.291E+03 0.107E+03 -.299E+02 0.291E+03 -.361E+00 0.232E+00 -.303E+00 0.142E-02 -.773E-03 -.884E-03
0.750E+00 0.796E+01 0.478E+01 -.482E+00 -.103E+02 -.485E+01 -.252E+00 0.234E+01 -.275E-01 0.249E-02 -.111E-02 0.240E-02
-.155E+02 0.318E+01 0.664E+02 0.151E+02 -.350E+01 -.673E+02 0.949E+00 0.393E+00 0.983E+00 0.450E-02 -.109E-02 -.117E-02
0.180E-01 0.153E+01 0.318E+03 0.187E+00 -.154E+01 -.320E+03 -.143E+00 0.337E-02 0.170E+01 0.673E-02 -.173E-02 -.651E-03
-.526E+02 0.294E+02 -.349E+03 0.538E+02 -.300E+02 0.349E+03 -.130E+01 0.606E+00 0.344E-02 0.239E-02 -.312E-03 -.172E-03
-.444E+00 -.644E+02 -.145E+03 0.350E+00 0.656E+02 0.143E+03 0.124E+00 -.122E+01 0.146E+01 0.460E-03 0.917E-03 -.247E-02
-.897E+01 -.564E+01 0.161E+03 0.913E+01 0.567E+01 -.160E+03 -.122E-01 -.534E-01 -.261E+00 0.610E-02 0.384E-02 -.450E-02
-.163E+00 -.296E+01 0.246E+03 0.184E+00 0.299E+01 -.247E+03 0.893E-02 -.340E-01 0.895E+00 0.506E-02 0.549E-02 -.151E-02
-.337E+02 -.318E+02 -.254E+03 0.342E+02 0.330E+02 0.253E+03 -.589E+00 -.104E+01 0.113E+01 -.101E-04 0.383E-04 -.130E-02
0.210E+00 -.423E+02 0.564E+02 -.265E+00 0.426E+02 -.568E+02 0.482E-01 -.162E+00 0.207E+00 0.216E-02 0.256E-02 -.111E-02
-.214E+02 0.366E+01 0.799E+02 0.218E+02 -.320E+01 -.809E+02 0.116E+00 -.429E+00 0.858E+00 0.401E-02 0.328E-02 -.315E-02
-.178E+00 -.221E-01 0.319E+03 0.179E+00 0.224E-01 -.322E+03 -.410E-02 -.356E-01 0.222E+01 0.577E-02 0.572E-02 -.935E-03
-.643E+02 -.338E+02 -.387E+03 0.653E+02 0.337E+02 0.389E+03 -.889E+00 0.164E+00 -.125E+01 -.209E-03 0.658E-03 -.292E-03
-.605E+01 0.330E+01 -.481E+03 0.594E+01 -.912E+00 0.474E+03 0.139E+00 -.237E+01 0.739E+01 0.246E-02 0.354E-02 -.125E-02
-----------------------------------------------------------------------------------------------
0.150E+02 0.399E+01 -.721E+02 -.291E-12 0.135E-12 0.227E-12 -.150E+02 -.399E+01 0.724E+02 -.723E-03 0.119E-01 -.252E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.92952 1.96187 12.51206 0.056404 0.120628 0.002624
2.88020 1.92013 8.39306 -0.107675 -0.005051 0.024994
0.96007 1.92013 7.02047 -0.007714 0.003341 -0.113913
2.87621 1.88770 13.85960 0.065472 -0.102040 0.042508
0.95359 -0.02118 11.18200 0.054507 -0.002173 -0.083297
2.88020 0.00000 9.74976 -0.426143 -0.029773 -0.017203
0.96007 0.00000 5.64686 0.047403 -0.007351 0.105351
2.23647 -0.04750 15.02568 -0.066099 -0.016734 0.178545
0.93535 5.71645 12.60398 -0.006194 -0.021383 -0.077972
2.88020 5.76040 8.39306 -0.045743 -0.029487 0.061068
0.96007 5.76040 7.02047 -0.014019 -0.030070 0.024934
2.94747 5.71972 13.89112 0.061960 -0.011591 0.016878
0.95916 3.85627 11.12953 -0.010802 0.043382 -0.066662
2.88020 3.84027 9.74976 -0.069214 -0.011237 0.014285
0.96007 3.84027 5.64686 0.049305 0.001426 0.051681
4.01005 3.79373 14.63840 -0.086644 -0.125955 0.001195
0.96078 9.53648 12.60413 0.009533 0.014146 0.010169
2.88020 9.60067 8.39306 -0.013410 0.022120 0.071001
0.96007 9.60067 7.02047 -0.040546 0.044008 0.074622
2.97308 9.56414 13.87628 0.067686 0.056673 0.041950
0.94916 7.62913 11.19650 0.034541 -0.015548 -0.016465
2.88020 7.68054 9.74976 -0.356440 -0.021283 0.069517
0.96007 7.68054 5.64686 0.007005 -0.009266 -0.108203
4.04926 7.63348 14.59978 -0.039095 -0.018692 -0.030949
0.97209 13.32387 12.47238 -0.034321 -0.112627 0.057247
2.88020 13.44094 8.39306 -0.139912 0.018568 0.052453
0.96007 13.44094 7.02047 -0.044043 0.056519 -0.083580
2.88931 13.38597 13.85898 -0.010432 0.195814 0.057485
0.95166 11.41910 11.13449 -0.026711 0.017876 -0.044238
2.88020 11.52081 9.74976 -0.093225 -0.149241 -0.025580
0.96007 11.52081 5.64686 0.034374 -0.009530 0.019972
4.00248 11.49197 14.68349 -0.035879 0.024783 -0.066642
4.83054 1.82115 12.47856 -0.073201 -0.002061 -0.017613
6.72047 1.92013 8.39306 0.117687 0.004558 0.009502
4.80034 1.92013 7.02047 0.025391 0.005567 -0.015316
6.71769 1.99410 13.88362 0.010698 -0.040917 -0.044352
4.79791 -0.01439 11.05487 0.019962 0.000155 0.020100
6.72047 0.00000 9.74976 0.320408 -0.042974 0.010435
4.80034 0.00000 5.64686 0.003615 -0.007580 0.004072
7.65921 -0.03992 14.59317 -0.014017 -0.022371 0.021512
4.84966 5.73341 12.38729 0.051498 0.004424 -0.002863
6.72047 5.76040 8.39306 0.047801 -0.006147 0.019455
4.80034 5.76040 7.02047 -0.018402 -0.006631 -0.063699
6.63204 5.72138 13.94056 0.003465 0.009164 -0.031835
4.80139 3.76716 11.10746 -0.019078 -0.009294 0.044701
6.72047 3.84027 9.74976 0.042479 -0.015760 0.013662
4.80034 3.84027 5.64686 0.010103 0.011002 0.002866
6.24164 3.81788 15.34192 -0.076835 0.012358 -0.015296
4.84614 9.61263 12.36811 0.046817 -0.034203 -0.027795
6.72047 9.60067 8.39306 0.007717 -0.019365 0.031724
4.80034 9.60067 7.02047 -0.018074 0.006351 -0.035372
6.60174 9.58938 13.93661 -0.003053 -0.022595 0.032460
4.80578 7.67165 11.06527 -0.011504 -0.015994 0.026645
6.72047 7.68054 9.74976 0.361338 0.038401 0.006671
4.80034 7.68054 5.64686 0.053222 -0.007099 0.116430
6.25369 7.65405 15.28819 -0.003999 -0.009721 -0.013541
4.82676 13.51037 12.47888 -0.041783 0.008906 -0.055958
6.72047 13.44094 8.39306 0.147039 -0.003109 0.018866
4.80034 13.44094 7.02047 0.027080 -0.011380 0.011219
6.69430 13.29889 13.89661 0.037427 0.026754 -0.002559
4.80011 11.57618 11.10660 0.015013 0.038948 0.024886
6.72047 11.52081 9.74976 0.078060 -0.116368 0.018457
4.80034 11.52081 5.64686 0.003738 -0.027185 -0.026254
6.24232 11.47532 15.37354 -0.079200 0.044149 -0.032230
8.65664 1.98664 12.49123 -0.031436 0.009287 0.069677
10.56074 1.92013 8.39306 -0.157550 -0.010296 -0.038492
8.64061 1.92013 7.02047 -0.049626 0.012345 -0.102276
10.47210 1.70002 13.98015 -0.044500 -0.013326 -0.110996
8.63992 -0.01509 11.18450 0.002729 -0.055452 -0.020910
10.56074 0.00000 9.74976 -0.467775 0.002003 -0.016765
8.64061 0.00000 5.64686 0.023423 -0.005698 0.074008
9.86182 -0.11680 15.36961 0.024166 0.023853 -0.006732
8.61563 5.73968 12.59125 -0.049742 -0.012367 -0.004731
10.56074 5.76040 8.39306 0.076227 -0.040255 0.027459
8.64061 5.76040 7.02047 0.031828 -0.014604 0.030085
10.68523 5.64894 13.75357 -0.039457 -0.032783 -0.003488
8.64513 3.88096 11.12451 0.017218 0.014809 -0.066792
10.56074 3.84027 9.74976 -0.085465 -0.128981 0.004096
8.64061 3.84027 5.64686 -0.005756 -0.020263 0.032961
11.56756 3.65046 14.58814 0.029224 0.060379 0.060150
8.60542 9.55590 12.63609 0.010706 -0.039717 -0.030114
10.56074 9.60067 8.39306 0.198674 -0.013678 0.060366
8.64061 9.60067 7.02047 0.010954 0.038787 0.073771
10.48306 9.47462 14.20003 -0.080956 -0.065967 -0.002398
8.63956 7.65926 11.19666 0.020667 -0.009636 0.032797
10.56074 7.68054 9.74976 -0.634959 0.078703 0.180339
8.64061 7.68054 5.64686 -0.012246 -0.016007 -0.090769
11.27351 7.46478 15.22006 0.082799 0.032740 -0.025469
8.63015 13.32871 12.49155 0.058582 -0.020247 0.067882
10.56074 13.44094 8.39306 -0.160096 -0.005413 -0.061162
8.64061 13.44094 7.02047 -0.038420 0.081915 -0.086415
10.52359 13.46291 13.92562 -0.010968 0.086646 -0.037649
8.64855 11.42692 11.14390 0.058255 0.030308 -0.019428
10.56074 11.52081 9.74976 -0.488461 0.009299 -0.131437
8.64061 11.52081 5.64686 0.008029 -0.010363 0.031914
11.23576 11.52145 15.18713 -0.029585 -0.000625 0.017255
12.45016 1.77848 12.60615 0.054016 -0.001472 -0.000492
14.40101 1.92013 8.39306 0.140842 0.038968 -0.060983
12.48088 1.92013 7.02047 0.050282 -0.005505 0.048078
14.38656 1.93672 13.95487 0.006184 -0.030271 -0.074462
12.47817 0.09830 11.03154 -0.023415 0.005536 0.047068
14.40101 0.00000 9.74976 0.433258 0.042056 0.029256
12.48088 0.00000 5.64686 -0.007890 -0.002829 -0.045401
15.31573 -0.06006 14.73686 0.136526 -0.013777 -0.083625
12.51134 5.49308 12.26554 0.039608 -0.145828 0.037429
14.40101 5.76040 8.39306 -0.075446 -0.019520 0.016930
12.48088 5.76040 7.02047 -0.019350 0.016593 -0.016919
14.26471 5.53707 13.85058 -0.014390 -0.048425 -0.006745
12.47953 3.55827 11.08054 -0.009848 0.143516 -0.036827
14.40101 3.84027 9.74976 0.078934 -0.206602 0.019250
12.48088 3.84027 5.64686 -0.038755 0.014224 -0.040002
13.79090 3.74555 15.36253 0.022938 0.076401 0.100339
12.52937 8.08213 13.20875 -0.052028 0.099070 0.156537
14.40101 9.60067 8.39306 -0.163363 -0.017298 0.056007
12.48088 9.60067 7.02047 -0.031360 0.000341 -0.023832
14.50520 9.45974 14.22469 0.012044 0.098807 0.004944
12.48615 7.40358 11.00302 0.017777 0.017662 -0.096033
14.40101 7.68054 9.74976 0.597172 0.072238 0.124107
12.48088 7.68054 5.64686 0.068188 -0.007824 0.077707
13.75069 7.44631 15.20231 -0.071021 0.004068 0.025194
12.46290 13.76350 12.56421 0.029622 -0.012284 -0.005759
14.40101 13.44094 8.39306 0.152456 -0.017394 -0.097766
12.48088 13.44094 7.02047 0.034764 -0.000092 0.077228
14.40658 13.31949 13.86914 -0.058794 0.170011 0.052401
12.47994 12.06421 10.91366 -0.004252 0.061692 -0.136906
14.40101 11.52081 9.74976 0.430311 0.029902 -0.169797
12.48088 11.52081 5.64686 0.002361 -0.029722 -0.063112
13.69742 11.48566 15.27038 0.082998 -0.002545 -0.029853
12.49751 10.69311 12.95496 0.027811 0.024679 -0.083461
-----------------------------------------------------------------------------------
total drift: 0.032607 0.013291 0.007194
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7535288627 eV
energy without entropy= -640.7742041971 energy(sigma->0) = -640.76042064
d Force = 0.1731219E-02[ 0.170E-02, 0.176E-02] d Energy = 0.1737288E-02-0.607E-05
d Force = 0.9408373E-01[ 0.943E-01, 0.939E-01] d Ewald = 0.9408382E-01-0.862E-07
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2493: real time 0.2492
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001737 1 .order -0.001731 -0.001760 -0.001702
(g-gl).g = 0.353E-02 g.g = 0.300E-01 gl.gl = 0.239E-01
g(Force) = 0.300E-01 g(Stress)= 0.000E+00 ortho = 0.974E-03
gamma = 0.14796
trial = 0.05835
opt step = 0.23340 (harmonic = 1.75455) maximal distance =0.00802774
next E = -640.778260 (d E = -0.02647)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1951: real time 0.1951
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4495: real time 0.4551
LOOP+: cpu time 11.7745: real time 11.8506
----------------------------------------- Iteration 75( 1) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3132: real time 2.3262
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1160: real time 0.1237
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6833: real time 2.7038
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4757327E-02 (-0.4748639E-02)
number of electron 525.9999766 magnetization
augmentation part -22.6623932 magnetization
free energy = -0.640758282749E+03 energy without entropy= -0.640778345327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2171
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5692: real time 2.5824
DOS: cpu time 0.0004: real time 0.0005
CHARGE: cpu time 0.1161: real time 0.1229
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9387: real time 2.9587
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1054706E-03 (-0.2129518E-03)
number of electron 525.9999766 magnetization
augmentation part -22.6621538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8957
0.8957
free energy = -0.640758388220E+03 energy without entropy= -0.640779649128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
POTLOK: cpu time 0.2162: real time 0.2162
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6227: real time 2.6359
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1163: real time 0.1233
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 2.9920: real time 3.0121
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1140001E-04 (-0.2795585E-04)
number of electron 525.9999766 magnetization
augmentation part -22.6622694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7837
1.0006 0.5669
free energy = -0.640758399620E+03 energy without entropy= -0.640778458028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
POTLOK: cpu time 0.2168: real time 0.2168
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3201: real time 2.3333
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1237
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 2.6903: real time 2.7109
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.1385793E-04 (-0.1379583E-04)
number of electron 525.9999766 magnetization
augmentation part -22.6623094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8857
1.3312 1.0022 0.3238
free energy = -0.640758385762E+03 energy without entropy= -0.640778947033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.9769: real time 1.9901
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 2.2239: real time 2.2370
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.1833359E-05 (-0.5456411E-05)
number of electron 525.9999766 magnetization
augmentation part -22.6623094 magnetization
free energy = -0.640758383928E+03 energy without entropy= -0.640779193043E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5602 2 -88.2905 3 -87.9982 4 -88.6282 5 -88.5676
6 -88.2828 7 -88.3694 8 -88.4544 9 -88.8089 10 -88.2881
11 -88.0001 12 -88.7159 13 -88.3573 14 -88.2905 15 -88.3510
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1164: real time 0.1234
FORLOC: cpu time 0.2394: real time 0.2393
FORNL : cpu time 0.4182: real time 0.4211
STRESS: cpu time 1.2812: real time 1.2855
FORCOR: cpu time 0.4573: real time 0.4572
FORHAR: cpu time 0.2781: real time 0.2780
MIXING: cpu time 0.0082: real time 0.0082
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 123.65178 123.65178 123.65178
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Hartree 41079.97631 41712.27139-39863.78106 -8.03952 -66.37443 17.29193
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Total -27.3067766 44.3127146 -6.9028930 0.6062676 1.9642897 -1.0550202
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.151E+02 0.399E+01 -.728E+02 0.263E-12 0.135E-12 0.909E-12 -.150E+02 -.400E+01 0.722E+02 -.374E-02 0.169E-01 0.580E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.93004 1.96220 12.51220 0.057716 0.113427 -0.002704
2.88020 1.92013 8.39306 -0.107365 -0.005056 0.025271
0.96007 1.92013 7.02047 -0.007346 0.003281 -0.113122
2.87669 1.88571 13.86015 0.054350 -0.108202 0.042292
0.95405 -0.02169 11.18122 0.050800 -0.002433 -0.070074
2.88020 0.00000 9.74976 -0.419554 -0.030502 -0.018640
0.96007 0.00000 5.64686 0.047121 -0.007366 0.104457
2.23980 -0.04852 15.03171 -0.060278 -0.010320 0.183589
0.93531 5.71571 12.60344 -0.002542 -0.019104 -0.070239
2.88020 5.76040 8.39306 -0.045213 -0.028963 0.061006
0.96007 5.76040 7.02047 -0.013978 -0.030289 0.025041
2.94798 5.71918 13.89155 0.052715 -0.018570 0.010518
0.95907 3.85602 11.12912 -0.008868 0.041814 -0.065648
2.88020 3.84027 9.74976 -0.068026 -0.011226 0.014236
0.96007 3.84027 5.64686 0.049459 0.001397 0.051178
4.00960 3.79191 14.63795 -0.081627 -0.120150 0.003590
0.96086 9.53595 12.60432 0.013212 0.012976 0.009336
2.88020 9.60067 8.39306 -0.013139 0.022038 0.070993
0.96007 9.60067 7.02047 -0.040761 0.044404 0.074632
2.97369 9.56399 13.87686 0.058042 0.050425 0.035406
0.94937 7.62846 11.19633 0.031809 -0.012134 -0.013803
2.88020 7.68054 9.74976 -0.354775 -0.022126 0.069122
0.96007 7.68054 5.64686 0.007509 -0.009278 -0.108162
4.04906 7.63271 14.59971 -0.032071 -0.014920 -0.027296
0.97242 13.32221 12.47252 -0.034834 -0.100433 0.054424
2.88020 13.44094 8.39306 -0.139529 0.018470 0.052620
0.96007 13.44094 7.02047 -0.043679 0.056947 -0.083183
2.88934 13.38736 13.85946 -0.007142 0.183752 0.053845
0.95147 11.41857 11.13400 -0.024716 0.013294 -0.041037
2.88020 11.52081 9.74976 -0.091573 -0.149892 -0.025321
0.96007 11.52081 5.64686 0.034522 -0.009614 0.019869
4.00239 11.49158 14.68311 -0.034375 0.038209 -0.065786
4.83004 1.82110 12.47856 -0.065001 -0.002877 -0.015225
6.72047 1.92013 8.39306 0.116815 0.004649 0.010033
4.80034 1.92013 7.02047 0.025621 0.005604 -0.014125
6.71815 1.99334 13.88322 0.002445 -0.036680 -0.040157
4.79811 -0.01453 11.05520 0.016604 0.001210 0.013811
6.72047 0.00000 9.74976 0.320425 -0.043132 0.010554
4.80034 0.00000 5.64686 0.003310 -0.007591 0.003055
7.65894 -0.04082 14.59329 -0.010433 -0.020103 0.022380
4.85005 5.73337 12.38738 0.048188 0.003426 -0.001999
6.72047 5.76040 8.39306 0.047116 -0.005322 0.019625
4.80034 5.76040 7.02047 -0.018960 -0.008081 -0.063585
6.63227 5.72115 13.94021 0.003142 0.007880 -0.026644
4.80127 3.76702 11.10784 -0.018033 -0.007801 0.040573
6.72047 3.84027 9.74976 0.040238 -0.016776 0.014119
4.80034 3.84027 5.64686 0.009661 0.010841 0.002195
6.24133 3.81764 15.34168 -0.076864 0.009181 -0.020006
4.84633 9.61222 12.36797 0.046896 -0.028964 -0.024521
6.72047 9.60067 8.39306 0.007285 -0.020049 0.032042
4.80034 9.60067 7.02047 -0.018511 0.007448 -0.035436
6.60168 9.58886 13.93682 -0.000541 -0.019074 0.030656
4.80570 7.67146 11.06559 -0.010268 -0.016996 0.021167
6.72047 7.68054 9.74976 0.361439 0.038595 0.008561
4.80034 7.68054 5.64686 0.053731 -0.007038 0.116056
6.25393 7.65368 15.28802 -0.007127 -0.011913 -0.013819
4.82646 13.51011 12.47840 -0.036591 0.009358 -0.046030
6.72047 13.44094 8.39306 0.145913 -0.003416 0.019234
4.80034 13.44094 7.02047 0.027194 -0.010877 0.012052
6.69461 13.29834 13.89663 0.029009 0.024803 -0.006640
4.80025 11.57629 11.10679 0.013087 0.033561 0.022180
6.72047 11.52081 9.74976 0.079762 -0.116195 0.018785
4.80034 11.52081 5.64686 0.003301 -0.027063 -0.026605
6.24210 11.47509 15.37369 -0.079347 0.041438 -0.034359
8.65666 1.98636 12.49179 -0.032795 0.009643 0.054138
10.56074 1.92013 8.39306 -0.157460 -0.009958 -0.038554
8.64061 1.92013 7.02047 -0.050138 0.012258 -0.101838
10.47139 1.69862 13.97974 -0.031297 -0.006636 -0.102743
8.63999 -0.01574 11.18419 0.001406 -0.051197 -0.015580
10.56074 0.00000 9.74976 -0.466649 0.000726 -0.016281
8.64061 0.00000 5.64686 0.023478 -0.005653 0.073646
9.86173 -0.11800 15.36994 0.023145 0.027100 -0.007480
8.61536 5.73946 12.59108 -0.046350 -0.013825 -0.006961
10.56074 5.76040 8.39306 0.075799 -0.039982 0.026607
8.64061 5.76040 7.02047 0.032117 -0.015223 0.029696
10.68501 5.64795 13.75304 -0.035766 -0.029314 -0.002667
8.64527 3.88090 11.12400 0.015464 0.010429 -0.058796
10.56074 3.84027 9.74976 -0.085251 -0.128280 0.000688
8.64061 3.84027 5.64686 -0.005818 -0.020368 0.032944
11.56767 3.64986 14.58774 0.023592 0.051053 0.058706
8.60554 9.55531 12.63598 0.007270 -0.036278 -0.029969
10.56074 9.60067 8.39306 0.197809 -0.013928 0.059451
8.64061 9.60067 7.02047 0.011181 0.039593 0.073452
10.48236 9.47302 14.20014 -0.072723 -0.057578 -0.000794
8.63975 7.65912 11.19687 0.018753 -0.011158 0.028684
10.56074 7.68054 9.74976 -0.636847 0.079015 0.178547
8.64061 7.68054 5.64686 -0.013028 -0.015982 -0.090313
11.27397 7.46393 15.21996 0.072763 0.025506 -0.021278
8.63038 13.32818 12.49190 0.055723 -0.019629 0.061485
10.56074 13.44094 8.39306 -0.160027 -0.005022 -0.061683
8.64061 13.44094 7.02047 -0.038786 0.082211 -0.086128
10.52325 13.46246 13.92531 -0.003692 0.080883 -0.031866
8.64896 11.42673 11.14367 0.053389 0.028153 -0.015661
10.56074 11.52081 9.74976 -0.488373 0.007740 -0.134813
8.64061 11.52081 5.64686 0.007878 -0.010305 0.032048
11.23539 11.52041 15.18767 -0.025859 -0.000890 0.010063
12.45020 1.77741 12.60621 0.047886 0.007260 -0.008883
14.40101 1.92013 8.39306 0.141176 0.038987 -0.060765
12.48088 1.92013 7.02047 0.050243 -0.005557 0.048066
14.38615 1.93624 13.95390 0.012896 -0.029037 -0.064925
12.47793 0.09724 11.03203 -0.019155 0.005753 0.042279
14.40101 0.00000 9.74976 0.429650 0.041372 0.030865
12.48088 0.00000 5.64686 -0.007424 -0.002726 -0.045574
15.32070 -0.06139 14.72927 0.125493 -0.001864 -0.078669
12.51163 5.49110 12.26522 0.035245 -0.109631 0.037465
14.40101 5.76040 8.39306 -0.074689 -0.019063 0.016330
12.48088 5.76040 7.02047 -0.019559 0.016443 -0.017105
14.26443 5.53565 13.85028 -0.010852 -0.043182 -0.005939
12.47942 3.55859 11.08011 -0.009196 0.117059 -0.037135
14.40101 3.84027 9.74976 0.077325 -0.206778 0.016361
12.48088 3.84027 5.64686 -0.038508 0.014378 -0.039861
13.79067 3.74549 15.36344 0.025969 0.065348 0.096934
12.52927 8.08105 13.21037 -0.051766 0.093163 0.121028
14.40101 9.60067 8.39306 -0.162164 -0.017271 0.055574
12.48088 9.60067 7.02047 -0.031453 0.000622 -0.023989
14.50536 9.45910 14.22490 0.011645 0.089952 0.005962
12.48633 7.40332 11.00180 0.016634 0.005940 -0.059920
14.40101 7.68054 9.74976 0.602111 0.073277 0.120640
12.48088 7.68054 5.64686 0.068212 -0.007780 0.077871
13.75009 7.44493 15.20278 -0.060372 0.006306 0.025779
12.46307 13.76225 12.56439 0.025982 -0.012660 -0.007878
14.40101 13.44094 8.39306 0.152876 -0.016639 -0.097820
12.48088 13.44094 7.02047 0.034656 -0.000442 0.077168
14.40617 13.31817 13.86902 -0.054431 0.161990 0.050794
12.47991 12.06329 10.91326 -0.003484 0.061676 -0.127825
14.40101 11.52081 9.74976 0.429626 0.028347 -0.173810
12.48088 11.52081 5.64686 0.002623 -0.029791 -0.062771
13.69814 11.48402 15.27102 0.074983 0.004159 -0.031394
12.49773 10.69162 12.95484 0.023543 0.029385 -0.079940
-----------------------------------------------------------------------------------
total drift: 0.035649 0.005307 0.019866
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7583839283 eV
energy without entropy= -640.7791930433 energy(sigma->0) = -640.76532030
d Force = 0.4852820E-02[ 0.460E-02, 0.511E-02] d Energy = 0.4855066E-02-0.225E-05
d Force = 0.2846063E+00[ 0.286E+00, 0.283E+00] d Ewald = 0.2846066E+00-0.274E-06
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2496: real time 0.2495
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1953: real time 0.1952
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4456: real time 0.4510
LOOP+: cpu time 17.2758: real time 17.3895
----------------------------------------- Iteration 76( 1) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3144: real time 2.3275
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1237
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6846: real time 2.7049
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.7714649E-02 (-0.1889082E-01)
number of electron 525.9999766 magnetization
augmentation part -22.6627755 magnetization
free energy = -0.640766100411E+03 energy without entropy= -0.640785324967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5674: real time 2.5810
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1165: real time 0.1239
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9377: real time 2.9587
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.4338131E-03 (-0.8494791E-03)
number of electron 525.9999766 magnetization
augmentation part -22.6622494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9077
0.9077
free energy = -0.640766534224E+03 energy without entropy= -0.640787999214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2171
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6096: real time 2.6230
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1163: real time 0.1232
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 2.9800: real time 3.0002
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1274042E-04 (-0.8441469E-04)
number of electron 525.9999766 magnetization
augmentation part -22.6625810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8730
1.0050 0.7411
free energy = -0.640766546965E+03 energy without entropy= -0.640785784516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6057: real time 2.6198
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1239
MIXING: cpu time 0.0077: real time 0.0077
--------------------------------------------
LOOP: cpu time 2.9761: real time 2.9980
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2114582E-04 (-0.2457975E-04)
number of electron 525.9999766 magnetization
augmentation part -22.6625315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9765
1.4265 1.0580 0.4450
free energy = -0.640766525819E+03 energy without entropy= -0.640787050837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 5) ---------------------------------------
POTLOK: cpu time 0.2158: real time 0.2157
SETDIJ: cpu time 0.0285: real time 0.0284
EDDAV: cpu time 2.6404: real time 2.6540
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1242
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.0097: real time 3.0312
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.9307601E-05 (-0.2063587E-04)
number of electron 525.9999766 magnetization
augmentation part -22.6625078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9710
1.8879 1.0833 0.5926 0.3201
free energy = -0.640766535126E+03 energy without entropy= -0.640786910085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 6) ---------------------------------------
POTLOK: cpu time 0.2161: real time 0.2160
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.1209: real time 2.1348
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1157: real time 0.1223
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 2.4906: real time 2.5113
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.1375934E-04 (-0.1024403E-04)
number of electron 525.9999766 magnetization
augmentation part -22.6625773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0515
2.3885 1.1210 0.9841 0.4702 0.2938
free energy = -0.640766521367E+03 energy without entropy= -0.640786645910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 7) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2179
SETDIJ: cpu time 0.0287: real time 0.0286
EDDAV: cpu time 1.7084: real time 1.7216
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 1.9559: real time 1.9690
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2806177E-05 (-0.1989872E-05)
number of electron 525.9999766 magnetization
augmentation part -22.6625773 magnetization
free energy = -0.640766524173E+03 energy without entropy= -0.640786681374E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5605 2 -88.2911 3 -87.9986 4 -88.6266 5 -88.5699
6 -88.2828 7 -88.3698 8 -88.4396 9 -88.8093 10 -88.2882
11 -88.0003 12 -88.7159 13 -88.3581 14 -88.2910 15 -88.3510
16 -89.0693 17 -89.0438 18 -88.2930 19 -88.0194 20 -88.7328
21 -88.6630 22 -88.3563 23 -88.3040 24 -89.1378 25 -88.6349
26 -88.3084 27 -88.0072 28 -88.6374 29 -88.4919 30 -88.3477
31 -88.3464 32 -89.1113 33 -88.4721 34 -88.2640 35 -88.0147
36 -88.4975 37 -88.1870 38 -88.2992 39 -88.3222 40 -88.9365
41 -88.5027 42 -88.2906 43 -88.0230 44 -88.5045 45 -88.3659
46 -88.2783 47 -88.3280 48 -88.2089 49 -88.4762 50 -88.2842
51 -88.0248 52 -88.5180 53 -88.2527 54 -88.3125 55 -88.4139
56 -88.1146 57 -88.4637 58 -88.2780 59 -88.0275 60 -88.5024
61 -88.3690 62 -88.3270 63 -88.3461 64 -88.2180 65 -88.4981
66 -88.2921 67 -87.9786 68 -88.6171 69 -88.5715 70 -88.3296
71 -88.3441 72 -88.2193 73 -88.6443 74 -88.3293 75 -88.0014
76 -88.7304 77 -88.3630 78 -88.3256 79 -88.3327 80 -88.9852
81 -88.8428 82 -88.3715 83 -88.0293 84 -89.4515 85 -88.5707
86 -88.4531 87 -88.3138 88 -89.0668 89 -88.5533 90 -88.3276
91 -87.9966 92 -88.7218 93 -88.4627 94 -88.4469 95 -88.3644
96 -88.9850 97 -88.5177 98 -88.2764 99 -88.0112 100 -88.5591
101 -88.2390 102 -88.3388 103 -88.3234 104 -88.8315 105 -88.3055
106 -88.3479 107 -88.0131 108 -88.7224 109 -88.3445 110 -88.3233
111 -88.3361 112 -88.1741 113 -89.3836 114 -88.3796 115 -88.0232
116 -89.4643 117 -88.5292 118 -88.4480 119 -88.3809 120 -89.0022
121 -88.6078 122 -88.3160 123 -88.0274 124 -88.7923 125 -88.8043
126 -88.4622 127 -88.3240 128 -89.0312 129-106.5686
E-fermi : 0.6386 XC(G=0): -5.7627 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0522 2.00000
2 -21.0317 2.00000
3 -21.0271 2.00000
4 -20.9971 2.00000
5 -20.9898 2.00000
6 -11.7591 2.00000
7 -11.0488 2.00000
8 -10.8872 2.00000
9 -10.7705 2.00000
10 -10.4912 2.00000
11 -10.4798 2.00000
12 -10.4095 2.00000
13 -10.3145 2.00000
14 -10.0435 2.00000
15 -10.0192 2.00000
16 -9.9967 2.00000
17 -9.9482 2.00000
18 -9.8761 2.00000
19 -9.7528 2.00000
20 -9.5777 2.00000
21 -9.5575 2.00000
22 -9.4147 2.00000
23 -9.3709 2.00000
24 -9.3401 2.00000
25 -9.3015 2.00000
26 -9.2145 2.00000
27 -9.1839 2.00000
28 -9.0106 2.00000
29 -9.0054 2.00000
30 -8.9899 2.00000
31 -8.9145 2.00000
32 -8.8923 2.00000
33 -8.8562 2.00000
34 -8.8093 2.00000
35 -8.7705 2.00000
36 -8.7054 2.00000
37 -8.6515 2.00000
38 -8.6437 2.00000
39 -8.5916 2.00000
40 -8.5355 2.00000
41 -8.4665 2.00000
42 -8.4455 2.00000
43 -8.4391 2.00000
44 -8.4264 2.00000
45 -8.3573 2.00000
46 -8.3394 2.00000
47 -8.2802 2.00000
48 -8.2269 2.00000
49 -8.2217 2.00000
50 -8.2090 2.00000
51 -8.1510 2.00000
52 -8.1087 2.00000
53 -7.9158 2.00000
54 -7.9058 2.00000
55 -7.8089 2.00000
56 -7.8061 2.00000
57 -7.7379 2.00000
58 -7.6924 2.00000
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60 -7.4893 2.00000
61 -7.3297 2.00000
62 -7.2884 2.00000
63 -7.2449 2.00000
64 -7.2097 2.00000
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66 -7.0723 2.00000
67 -7.0471 2.00000
68 -6.9643 2.00000
69 -6.8428 2.00000
70 -6.8169 2.00000
71 -6.6296 2.00000
72 -6.6054 2.00000
73 -6.5827 2.00000
74 -6.4790 2.00000
75 -6.3868 2.00000
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79 -6.1620 2.00000
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83 -5.9277 2.00000
84 -5.8961 2.00000
85 -5.8826 2.00000
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87 -5.7431 2.00000
88 -5.7256 2.00000
89 -5.7094 2.00000
90 -5.7045 2.00000
91 -5.6788 2.00000
92 -5.6417 2.00000
93 -5.6115 2.00000
94 -5.5660 2.00000
95 -5.5432 2.00000
96 -5.5246 2.00000
97 -5.5085 2.00000
98 -5.4519 2.00000
99 -5.3790 2.00000
100 -5.2837 2.00000
101 -5.2512 2.00000
102 -5.2482 2.00000
103 -5.2311 2.00000
104 -5.0965 2.00000
105 -4.9897 2.00000
106 -4.9161 2.00000
107 -4.7731 2.00000
108 -4.6256 2.00000
109 -4.5335 2.00000
110 -4.5074 2.00000
111 -4.4914 2.00000
112 -4.3825 2.00000
113 -4.3817 2.00000
114 -4.3393 2.00000
115 -4.3270 2.00000
116 -4.2610 2.00000
117 -4.2118 2.00000
118 -4.1755 2.00000
119 -4.0216 2.00000
120 -4.0021 2.00000
121 -3.9166 2.00000
122 -3.8511 2.00000
123 -3.8102 2.00000
124 -3.6891 2.00000
125 -3.5422 2.00000
126 -3.4844 2.00000
127 -3.4392 2.00000
128 -3.3639 2.00000
129 -3.2801 2.00000
130 -3.2474 2.00000
131 -3.2349 2.00000
132 -3.2207 2.00000
133 -3.1694 2.00000
134 -3.1597 2.00000
135 -3.1319 2.00000
136 -3.1072 2.00000
137 -3.0624 2.00000
138 -3.0207 2.00000
139 -3.0121 2.00000
140 -2.9929 2.00000
141 -2.9847 2.00000
142 -2.9520 2.00000
143 -2.9405 2.00000
144 -2.9350 2.00000
145 -2.8830 2.00000
146 -2.8433 2.00000
147 -2.7984 2.00000
148 -2.7647 2.00000
149 -2.7381 2.00000
150 -2.6831 2.00000
151 -2.6603 2.00000
152 -2.6507 2.00000
153 -2.6353 2.00000
154 -2.6125 2.00000
155 -2.5997 2.00000
156 -2.5920 2.00000
157 -2.5500 2.00000
158 -2.5351 2.00000
159 -2.4262 2.00000
160 -2.4177 2.00000
161 -2.4145 2.00000
162 -2.3766 2.00000
163 -2.3732 2.00000
164 -2.3449 2.00000
165 -2.3322 2.00000
166 -2.2779 2.00000
167 -2.2659 2.00000
168 -2.2303 2.00000
169 -2.2142 2.00000
170 -2.2042 2.00000
171 -2.1633 2.00000
172 -2.1318 2.00000
173 -2.1004 2.00000
174 -2.0854 2.00000
175 -2.0670 2.00000
176 -2.0488 2.00000
177 -2.0076 2.00000
178 -1.9863 2.00000
179 -1.9580 2.00000
180 -1.9301 2.00000
181 -1.8828 2.00000
182 -1.8528 2.00000
183 -1.8310 2.00000
184 -1.7979 2.00000
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186 -1.6704 2.00000
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188 -1.6247 2.00000
189 -1.5975 2.00000
190 -1.5715 2.00000
191 -1.5495 2.00000
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193 -1.5334 2.00000
194 -1.5080 2.00000
195 -1.4772 2.00000
196 -1.4201 2.00000
197 -1.4098 2.00000
198 -1.3995 2.00000
199 -1.3625 2.00000
200 -1.3434 2.00000
201 -1.3288 2.00000
202 -1.2867 2.00000
203 -1.2690 2.00000
204 -1.2559 2.00000
205 -1.2290 2.00000
206 -1.2165 2.00000
207 -1.1461 2.00000
208 -1.1200 2.00000
209 -1.0828 2.00000
210 -1.0554 2.00000
211 -1.0246 2.00000
212 -0.9950 2.00000
213 -0.9503 2.00000
214 -0.9382 2.00000
215 -0.8807 2.00000
216 -0.8663 2.00000
217 -0.8282 2.00000
218 -0.8217 2.00000
219 -0.7613 2.00000
220 -0.7455 2.00000
221 -0.7151 2.00000
222 -0.6639 2.00000
223 -0.5937 2.00000
224 -0.5530 2.00000
225 -0.5457 2.00000
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228 -0.4313 2.00000
229 -0.4114 2.00000
230 -0.2963 2.00000
231 -0.2711 2.00000
232 -0.2250 2.00000
233 -0.2179 2.00000
234 -0.1385 2.00000
235 -0.1337 2.00000
236 -0.0793 2.00000
237 -0.0465 2.00001
238 -0.0087 2.00005
239 0.0463 2.00023
240 0.0491 2.00025
241 0.0589 2.00033
242 0.0727 2.00047
243 0.1074 2.00112
244 0.1136 2.00130
245 0.1462 2.00274
246 0.1566 2.00343
247 0.2149 2.01071
248 0.2355 2.01522
249 0.3700 2.06729
250 0.3721 2.06786
251 0.3785 2.06933
252 0.3950 2.07090
253 0.4112 2.06823
254 0.4328 2.05575
255 0.4924 1.94018
256 0.4931 1.93815
257 0.5017 1.90864
258 0.5094 1.87917
259 0.5211 1.82846
260 0.5275 1.79776
261 0.5580 1.62422
262 0.5602 1.60980
263 0.5720 1.53045
264 0.5839 1.44425
265 0.7622 0.14377
266 0.7944 0.03101
267 0.8550 -0.06337
268 0.9597 -0.04560
269 1.1475 -0.00189
270 1.2394 -0.00018
271 1.2980 -0.00003
272 1.3115 -0.00002
273 1.3416 -0.00001
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284 1.9074 -0.00000
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320 3.1201 -0.00000
321 3.1333 -0.00000
322 3.1657 -0.00000
323 3.1733 -0.00000
324 3.2182 -0.00000
325 3.2257 -0.00000
326 3.2408 -0.00000
327 3.2676 -0.00000
328 3.2958 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.001 -0.001 -0.004 0.002 -0.001
26.561 37.067 -0.003 0.001 -0.001 -0.005 0.002 -0.002
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-0.001 -0.001 0.000 0.000 4.270 0.000 0.000 7.961
-0.004 -0.005 7.960 -0.001 0.000 14.852 -0.001 0.000
0.002 0.002 -0.001 7.962 0.000 -0.001 14.855 0.001
-0.001 -0.002 0.000 0.000 7.961 0.000 0.001 14.854
total augmentation occupancy for first ion, spin component: 1
5.812 -2.234 0.025 -0.007 0.069 -0.004 -0.005 -0.023
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0.025 0.007 3.291 -0.089 -0.017 -0.794 0.027 0.002
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0.069 -0.045 -0.017 -0.015 3.116 0.002 0.002 -0.752
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1166: real time 0.1235
FORLOC: cpu time 0.2396: real time 0.2396
FORNL : cpu time 0.4140: real time 0.4160
STRESS: cpu time 1.2807: real time 1.2851
FORCOR: cpu time 0.4571: real time 0.4571
FORHAR: cpu time 0.2781: real time 0.2781
MIXING: cpu time 0.0089: real time 0.0089
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37481.20849 38809.77909-47979.32557 -8.80899 -115.90509 82.60847
Hartree 41080.30833 41711.78804-39863.99393 -7.93538 -66.51345 17.44206
E(xc) -1670.15673 -1671.67405 -1670.52862 -0.02221 -0.06175 -0.42790
Local -85110.88192-87165.03813 81291.72721 16.78837 183.11001 -109.29860
n-local 5045.50014 5148.28323 5019.50184 0.28697 -4.80690 15.82151
augment -575.31789 -593.63925 -577.54645 -0.04201 0.96192 -1.59951
Kinetic 3598.45209 3681.01135 3649.59237 0.38551 5.37059 -5.62149
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.2357230 44.1620587 -6.9213731 0.6522706 2.1553337 -1.0754618
in kB -8.8644483 14.3734862 -2.2527089 0.2122954 0.7014994 -0.3500320
external PRESSURE = 1.0854430 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.759E+01 -.884E+01 -.309E+03 -.591E+01 0.927E+01 0.307E+03 -.157E+01 -.406E+00 0.236E+01 -.138E-02 -.119E-02 -.274E-02
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-.641E+02 -.340E+02 -.387E+03 0.651E+02 0.338E+02 0.388E+03 -.912E+00 0.207E+00 -.127E+01 0.936E-03 -.141E-02 -.801E-04
-.588E+01 0.300E+01 -.482E+03 0.574E+01 -.586E+00 0.474E+03 0.152E+00 -.237E+01 0.737E+01 0.449E-02 -.631E-02 -.107E-01
-----------------------------------------------------------------------------------------------
0.151E+02 0.407E+01 -.715E+02 -.789E-12 -.220E-12 0.159E-11 -.151E+02 -.406E+01 0.717E+02 0.443E-02 -.708E-02 -.145E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.93108 1.96287 12.51247 0.060744 0.100563 -0.013444
2.88020 1.92013 8.39306 -0.108213 -0.004923 0.024599
0.96007 1.92013 7.02047 -0.006703 0.003215 -0.113170
2.87765 1.88171 13.86125 0.032079 -0.121052 0.042486
0.95496 -0.02270 11.17967 0.042573 -0.002881 -0.042613
2.88020 0.00000 9.74976 -0.404811 -0.032037 -0.022139
0.96007 0.00000 5.64686 0.045675 -0.007430 0.104162
2.24645 -0.05055 15.04375 -0.050509 0.003591 0.192930
0.93523 5.71421 12.60237 0.005324 -0.013477 -0.053310
2.88020 5.76040 8.39306 -0.044077 -0.029168 0.060031
0.96007 5.76040 7.02047 -0.013966 -0.030753 0.024007
2.94902 5.71810 13.89239 0.034430 -0.033448 -0.002503
0.95889 3.85550 11.12830 -0.005281 0.038027 -0.063396
2.88020 3.84027 9.74976 -0.065283 -0.011032 0.013616
0.96007 3.84027 5.64686 0.049341 0.001078 0.051532
4.00872 3.78827 14.63706 -0.072696 -0.108644 0.008452
0.96102 9.53489 12.60469 0.020330 0.011085 0.006887
2.88020 9.60067 8.39306 -0.012342 0.022622 0.070100
0.96007 9.60067 7.02047 -0.041364 0.044593 0.073413
2.97492 9.56368 13.87802 0.039792 0.038762 0.021255
0.94980 7.62712 11.19601 0.025881 -0.004657 -0.008999
2.88020 7.68054 9.74976 -0.350804 -0.023769 0.068153
0.96007 7.68054 5.64686 0.008712 -0.009350 -0.107070
4.04865 7.63117 14.59955 -0.017338 -0.007305 -0.019364
0.97307 13.31888 12.47279 -0.035257 -0.077583 0.047656
2.88020 13.44094 8.39306 -0.139819 0.018043 0.051723
0.96007 13.44094 7.02047 -0.043024 0.057795 -0.083947
2.88941 13.39012 13.86040 -0.000274 0.160823 0.046950
0.95108 11.41751 11.13303 -0.019689 0.003565 -0.034663
2.88020 11.52081 9.74976 -0.087797 -0.151330 -0.025222
0.96007 11.52081 5.64686 0.034657 -0.009747 0.020982
4.00223 11.49081 14.68236 -0.032970 0.065277 -0.064171
4.82904 1.82100 12.47854 -0.048357 -0.004334 -0.010173
6.72047 1.92013 8.39306 0.117661 0.004801 0.010281
4.80034 1.92013 7.02047 0.026286 0.004450 -0.015149
6.71908 1.99181 13.88242 -0.014733 -0.027709 -0.030187
4.79851 -0.01479 11.05585 0.009954 0.003555 0.001145
6.72047 0.00000 9.74976 0.319124 -0.043480 0.010395
4.80034 0.00000 5.64686 0.002952 -0.007831 0.003919
7.65841 -0.04262 14.59353 -0.003619 -0.015084 0.024179
4.85084 5.73329 12.38755 0.040951 0.001320 -0.000484
6.72047 5.76040 8.39306 0.047075 -0.005295 0.020007
4.80034 5.76040 7.02047 -0.019346 -0.006174 -0.064547
6.63275 5.72070 13.93950 0.001897 0.005521 -0.016910
4.80102 3.76675 11.10858 -0.015090 -0.004601 0.031935
6.72047 3.84027 9.74976 0.034792 -0.018224 0.014728
4.80034 3.84027 5.64686 0.008936 0.010884 0.003954
6.24073 3.81716 15.34120 -0.077661 0.002290 -0.028779
4.84670 9.61138 12.36770 0.046631 -0.018505 -0.018650
6.72047 9.60067 8.39306 0.007401 -0.019972 0.032696
4.80034 9.60067 7.02047 -0.018688 0.005255 -0.036523
6.60156 9.58782 13.93724 0.004629 -0.011989 0.026355
4.80553 7.67108 11.06621 -0.007072 -0.018597 0.009656
6.72047 7.68054 9.74976 0.360481 0.038850 0.012227
4.80034 7.68054 5.64686 0.054112 -0.006974 0.115268
6.25442 7.65294 15.28769 -0.014001 -0.016366 -0.013050
4.82586 13.50960 12.47744 -0.027075 0.010765 -0.025587
6.72047 13.44094 8.39306 0.145942 -0.004116 0.019157
4.80034 13.44094 7.02047 0.027492 -0.009374 0.010676
6.69521 13.29725 13.89668 0.011563 0.020676 -0.014470
4.80053 11.57649 11.10717 0.009466 0.022072 0.016582
6.72047 11.52081 9.74976 0.082487 -0.116677 0.019059
4.80034 11.52081 5.64686 0.002802 -0.027422 -0.024800
6.24166 11.47463 15.37400 -0.079944 0.036043 -0.037824
8.65669 1.98578 12.49293 -0.035625 0.010776 0.022045
10.56074 1.92013 8.39306 -0.156716 -0.009230 -0.038301
8.64061 1.92013 7.02047 -0.050625 0.012049 -0.100870
10.46998 1.69581 13.97891 -0.005522 0.007370 -0.087277
8.64015 -0.01705 11.18356 -0.000939 -0.042592 -0.004563
10.56074 0.00000 9.74976 -0.464257 -0.001858 -0.016026
8.64061 0.00000 5.64686 0.024360 -0.005558 0.073016
9.86156 -0.12040 15.37060 0.021455 0.033503 -0.007411
8.61482 5.73902 12.59073 -0.039976 -0.016941 -0.011354
10.56074 5.76040 8.39306 0.074933 -0.039711 0.025217
8.64061 5.76040 7.02047 0.032650 -0.016398 0.029667
10.68458 5.64596 13.75198 -0.028657 -0.021677 -0.001157
8.64555 3.88079 11.12299 0.012112 0.000869 -0.042320
10.56074 3.84027 9.74976 -0.085172 -0.127168 -0.006783
8.64061 3.84027 5.64686 -0.005507 -0.020551 0.032625
11.56787 3.64865 14.58694 0.012526 0.032012 0.056133
8.60579 9.55415 12.63576 -0.000123 -0.028504 -0.029425
10.56074 9.60067 8.39306 0.196020 -0.014315 0.057848
8.64061 9.60067 7.02047 0.011526 0.040408 0.073356
10.48095 9.46983 14.20035 -0.056506 -0.039783 0.001594
8.64011 7.65883 11.19730 0.015262 -0.014864 0.020884
10.56074 7.68054 9.74976 -0.640956 0.079661 0.174793
8.64061 7.68054 5.64686 -0.013936 -0.015952 -0.090208
11.27489 7.46224 15.21978 0.050514 0.010258 -0.010987
8.63086 13.32711 12.49258 0.048995 -0.017814 0.047226
10.56074 13.44094 8.39306 -0.159433 -0.004477 -0.062245
8.64061 13.44094 7.02047 -0.039064 0.082610 -0.085530
10.52257 13.46155 13.92470 0.011930 0.069512 -0.020340
8.64977 11.42633 11.14320 0.043935 0.023903 -0.007372
10.56074 11.52081 9.74976 -0.488509 0.004726 -0.142271
8.64061 11.52081 5.64686 0.007764 -0.010248 0.032054
11.23466 11.51834 15.18873 -0.018582 -0.002446 -0.003220
12.45026 1.77527 12.60632 0.035313 0.025141 -0.026405
14.40101 1.92013 8.39306 0.140084 0.039176 -0.060522
12.48088 1.92013 7.02047 0.050324 -0.007182 0.048687
14.38533 1.93529 13.95197 0.026380 -0.024753 -0.044805
12.47744 0.09511 11.03302 -0.010435 0.006691 0.032642
14.40101 0.00000 9.74976 0.422561 0.040067 0.034117
12.48088 0.00000 5.64686 -0.006737 -0.002692 -0.046871
15.33063 -0.06406 14.71408 0.105439 0.021064 -0.065143
12.51219 5.48715 12.26458 0.027231 -0.034439 0.038902
14.40101 5.76040 8.39306 -0.074448 -0.018555 0.014864
12.48088 5.76040 7.02047 -0.019806 0.016286 -0.017030
14.26386 5.53281 13.84967 -0.004284 -0.032651 -0.005000
12.47921 3.55921 11.07925 -0.008130 0.062210 -0.038596
14.40101 3.84027 9.74976 0.075359 -0.207214 0.010080
12.48088 3.84027 5.64686 -0.038350 0.014016 -0.039810
13.79019 3.74537 15.36526 0.032324 0.043063 0.091045
12.52906 8.07888 13.21362 -0.050820 0.080888 0.050205
14.40101 9.60067 8.39306 -0.160905 -0.017062 0.054266
12.48088 9.60067 7.02047 -0.031422 0.000721 -0.024035
14.50570 9.45780 14.22532 0.010934 0.071806 0.007497
12.48669 7.40281 10.99936 0.013908 -0.017944 0.014208
14.40101 7.68054 9.74976 0.613187 0.075615 0.113454
12.48088 7.68054 5.64686 0.067798 -0.007920 0.077538
13.74887 7.44219 15.20373 -0.036048 0.010477 0.028223
12.46342 13.75975 12.56476 0.018025 -0.014836 -0.013169
14.40101 13.44094 8.39306 0.152101 -0.015678 -0.098122
12.48088 13.44094 7.02047 0.034502 0.000704 0.077494
14.40534 13.31554 13.86879 -0.045926 0.145653 0.047737
12.47986 12.06145 10.91245 -0.002285 0.062318 -0.109424
14.40101 11.52081 9.74976 0.429351 0.025314 -0.182333
12.48088 11.52081 5.64686 0.002978 -0.029640 -0.062206
13.69956 11.48075 15.27231 0.058802 0.020090 -0.033275
12.49816 10.68863 12.95459 0.014749 0.037481 -0.073017
-----------------------------------------------------------------------------------
total drift: 0.036366 0.001047 0.009401
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7665241731 eV
energy without entropy= -640.7866813742 energy(sigma->0) = -640.77324324
d Force = 0.8147032E-02[ 0.709E-02, 0.920E-02] d Energy = 0.8140245E-02 0.679E-05
d Force = 0.5798110E+00[ 0.587E+00, 0.573E+00] d Ewald = 0.5798115E+00-0.535E-06
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2495: real time 0.2494
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1954: real time 0.1954
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4538: real time 0.4602
LOOP+: cpu time 22.7868: real time 22.9450
----------------------------------------- Iteration 77( 1) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3458: real time 2.3596
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1235
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7166: real time 2.7374
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.7910931E-02 (-0.7582372E-01)
number of electron 525.9999756 magnetization
augmentation part -22.6635420 magnetization
free energy = -0.640774432298E+03 energy without entropy= -0.640792432496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5756: real time 2.5896
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1164: real time 0.1242
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9457: real time 2.9675
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1964391E-02 (-0.3442824E-02)
number of electron 525.9999756 magnetization
augmentation part -22.6626073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9251
0.9251
free energy = -0.640776396689E+03 energy without entropy= -0.640797986881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
POTLOK: cpu time 0.2168: real time 0.2167
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6240: real time 2.6382
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1166: real time 0.1242
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 2.9941: real time 3.0159
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.3245072E-04 (-0.3068535E-03)
number of electron 525.9999756 magnetization
augmentation part -22.6632961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8966
0.9428 0.8504
free energy = -0.640776429140E+03 energy without entropy= -0.640794346216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
POTLOK: cpu time 0.2159: real time 0.2159
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5552: real time 2.5693
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1159: real time 0.1229
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 2.9242: real time 2.9454
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.7531026E-04 (-0.7510811E-04)
number of electron 525.9999756 magnetization
augmentation part -22.6631360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0285
1.4922 1.1084 0.4849
free energy = -0.640776353830E+03 energy without entropy= -0.640796623409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 5) ---------------------------------------
POTLOK: cpu time 0.2169: real time 0.2169
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.7035: real time 2.7174
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1159: real time 0.1230
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.0739: real time 3.0950
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4162052E-04 (-0.5878691E-04)
number of electron 525.9999756 magnetization
augmentation part -22.6631619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9939
1.8746 1.1108 0.6348 0.3556
free energy = -0.640776395450E+03 energy without entropy= -0.640796028286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 6) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2170
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6104: real time 2.6249
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1233
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 2.9814: real time 3.0029
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.5061283E-04 (-0.3934660E-04)
number of electron 525.9999756 magnetization
augmentation part -22.6632863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0480
2.3522 1.0990 1.0260 0.4748 0.2883
free energy = -0.640776344837E+03 energy without entropy= -0.640795780913E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 7) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.1968: real time 2.2108
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.4434: real time 2.4574
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2677247E-05 (-0.7388747E-05)
number of electron 525.9999756 magnetization
augmentation part -22.6632863 magnetization
free energy = -0.640776347515E+03 energy without entropy= -0.640795844405E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5604 2 -88.2932 3 -88.0002 4 -88.6222 5 -88.5749
6 -88.2832 7 -88.3719 8 -88.4099 9 -88.8097 10 -88.2891
11 -88.0018 12 -88.7153 13 -88.3593 14 -88.2920 15 -88.3525
16 -89.0638 17 -89.0454 18 -88.2942 19 -88.0208 20 -88.7323
21 -88.6635 22 -88.3578 23 -88.3051 24 -89.1383 25 -88.6348
26 -88.3102 27 -88.0090 28 -88.6305 29 -88.4943 30 -88.3494
31 -88.3484 32 -89.1073 33 -88.4719 34 -88.2650 35 -88.0172
36 -88.4958 37 -88.1867 38 -88.2997 39 -88.3250 40 -88.9371
41 -88.5027 42 -88.2917 43 -88.0236 44 -88.5018 45 -88.3681
46 -88.2797 47 -88.3303 48 -88.2073 49 -88.4770 50 -88.2848
51 -88.0255 52 -88.5163 53 -88.2535 54 -88.3135 55 -88.4125
56 -88.1133 57 -88.4608 58 -88.2791 59 -88.0297 60 -88.5018
61 -88.3699 62 -88.3282 63 -88.3481 64 -88.2150 65 -88.4957
66 -88.2947 67 -87.9801 68 -88.6166 69 -88.5715 70 -88.3306
71 -88.3464 72 -88.2171 73 -88.6433 74 -88.3304 75 -88.0024
76 -88.7314 77 -88.3647 78 -88.3261 79 -88.3336 80 -88.9862
81 -88.8421 82 -88.3725 83 -88.0301 84 -89.4516 85 -88.5701
86 -88.4526 87 -88.3149 88 -89.0649 89 -88.5522 90 -88.3298
91 -87.9983 92 -88.7199 93 -88.4646 94 -88.4478 95 -88.3656
96 -88.9855 97 -88.5171 98 -88.2785 99 -88.0131 100 -88.5557
101 -88.2409 102 -88.3408 103 -88.3248 104 -88.8572 105 -88.3064
106 -88.3497 107 -88.0149 108 -88.7233 109 -88.3437 110 -88.3246
111 -88.3383 112 -88.1788 113 -89.3811 114 -88.3803 115 -88.0253
116 -89.4640 117 -88.5333 118 -88.4464 119 -88.3825 120 -89.0017
121 -88.6088 122 -88.3179 123 -88.0293 124 -88.7888 125 -88.8066
126 -88.4627 127 -88.3263 128 -89.0346 129-106.5686
E-fermi : 0.6370 XC(G=0): -5.7625 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.0259 2.00000
4 -20.9963 2.00000
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202 -1.2861 2.00000
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206 -1.2162 2.00000
207 -1.1461 2.00000
208 -1.1212 2.00000
209 -1.0827 2.00000
210 -1.0572 2.00000
211 -1.0255 2.00000
212 -0.9936 2.00000
213 -0.9504 2.00000
214 -0.9361 2.00000
215 -0.8823 2.00000
216 -0.8677 2.00000
217 -0.8278 2.00000
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219 -0.7614 2.00000
220 -0.7441 2.00000
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224 -0.5542 2.00000
225 -0.5487 2.00000
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228 -0.4330 2.00000
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230 -0.2934 2.00000
231 -0.2705 2.00000
232 -0.2228 2.00000
233 -0.2173 2.00000
234 -0.1386 2.00000
235 -0.1355 2.00000
236 -0.0809 2.00000
237 -0.0479 2.00001
238 -0.0098 2.00005
239 0.0449 2.00023
240 0.0476 2.00025
241 0.0588 2.00034
242 0.0716 2.00048
243 0.1081 2.00119
244 0.1092 2.00122
245 0.1456 2.00280
246 0.1538 2.00335
247 0.2139 2.01081
248 0.2285 2.01390
249 0.3693 2.06752
250 0.3719 2.06821
251 0.3781 2.06956
252 0.3944 2.07087
253 0.4096 2.06825
254 0.4324 2.05469
255 0.4914 1.93841
256 0.4915 1.93824
257 0.5001 1.90867
258 0.5079 1.87883
259 0.5194 1.82876
260 0.5261 1.79679
261 0.5580 1.61417
262 0.5587 1.60930
263 0.5706 1.52911
264 0.5801 1.46069
265 0.7602 0.14556
266 0.7929 0.03070
267 0.8569 -0.06523
268 0.9579 -0.04572
269 1.1481 -0.00180
270 1.2395 -0.00017
271 1.2970 -0.00003
272 1.3125 -0.00002
273 1.3406 -0.00001
274 1.3783 -0.00000
275 1.3977 -0.00000
276 1.4578 -0.00000
277 1.4587 -0.00000
278 1.4872 -0.00000
279 1.5021 -0.00000
280 1.5339 -0.00000
281 1.5714 -0.00000
282 1.6052 -0.00000
283 1.7056 -0.00000
284 1.9074 -0.00000
285 1.9253 -0.00000
286 2.0419 -0.00000
287 2.0539 -0.00000
288 2.1086 -0.00000
289 2.1106 -0.00000
290 2.1330 -0.00000
291 2.2289 -0.00000
292 2.2673 -0.00000
293 2.2890 -0.00000
294 2.3107 -0.00000
295 2.3288 -0.00000
296 2.3885 -0.00000
297 2.4057 -0.00000
298 2.4719 -0.00000
299 2.4969 -0.00000
300 2.5815 -0.00000
301 2.5996 -0.00000
302 2.6284 -0.00000
303 2.6464 -0.00000
304 2.6718 -0.00000
305 2.7048 -0.00000
306 2.7395 -0.00000
307 2.7743 -0.00000
308 2.8255 -0.00000
309 2.8534 -0.00000
310 2.8831 -0.00000
311 2.9010 -0.00000
312 2.9153 -0.00000
313 2.9408 -0.00000
314 2.9741 -0.00000
315 3.0153 -0.00000
316 3.0516 -0.00000
317 3.0689 -0.00000
318 3.0838 -0.00000
319 3.0875 -0.00000
320 3.1209 -0.00000
321 3.1353 -0.00000
322 3.1641 -0.00000
323 3.1720 -0.00000
324 3.2176 -0.00000
325 3.2280 -0.00000
326 3.2427 -0.00000
327 3.2675 -0.00000
328 3.2951 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.001 -0.001 -0.004 0.002 -0.001
26.561 37.067 -0.003 0.001 -0.001 -0.005 0.002 -0.002
-0.002 -0.003 4.269 -0.000 0.000 7.960 -0.001 0.000
0.001 0.001 -0.000 4.270 0.000 -0.001 7.962 0.000
-0.001 -0.001 0.000 0.000 4.270 0.000 0.000 7.961
-0.004 -0.005 7.960 -0.001 0.000 14.852 -0.001 0.000
0.002 0.002 -0.001 7.962 0.000 -0.001 14.855 0.000
-0.001 -0.002 0.000 0.000 7.961 0.000 0.000 14.854
total augmentation occupancy for first ion, spin component: 1
5.804 -2.230 0.026 -0.003 0.065 -0.004 -0.006 -0.021
-2.230 0.995 0.008 -0.014 -0.041 -0.007 0.011 0.011
0.026 0.008 3.284 -0.102 -0.019 -0.792 0.031 0.003
-0.003 -0.014 -0.102 3.149 -0.015 0.032 -0.770 0.002
0.065 -0.041 -0.019 -0.015 3.117 0.003 0.002 -0.752
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-0.021 0.011 0.003 0.002 -0.752 -0.000 -0.001 0.190
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1163: real time 0.1239
FORLOC: cpu time 0.2399: real time 0.2399
FORNL : cpu time 0.4143: real time 0.4168
STRESS: cpu time 1.2812: real time 1.2857
FORCOR: cpu time 0.4574: real time 0.4574
FORHAR: cpu time 0.2787: real time 0.2787
MIXING: cpu time 0.0089: real time 0.0089
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37482.60201 38807.06548-47979.20744 -8.29102 -115.57537 83.33146
Hartree 41080.41677 41710.22463-39863.84577 -7.72507 -66.78150 17.69454
E(xc) -1670.14998 -1671.64549 -1670.51045 -0.02701 -0.07195 -0.43085
Local -85112.26380-87160.75838 81291.53006 16.05009 183.14432 -110.36506
n-local 5045.71374 5148.00776 5019.48763 0.37554 -4.64024 15.94144
augment -575.36034 -593.65284 -577.56792 -0.04845 0.94967 -1.61821
Kinetic 3598.29553 3680.97718 3649.49723 0.41860 5.48972 -5.66485
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.0942884 43.8701169 -6.9648826 0.7526944 2.5146490 -1.1115199
in kB -8.8184154 14.2784675 -2.2668700 0.2449805 0.8184463 -0.3617679
external PRESSURE = 1.0643940 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.771E+01 -.114E+02 -.138E+03 0.793E+01 0.121E+02 0.138E+03 -.151E+00 -.655E+00 0.304E+00 -.227E-02 0.228E-02 -.144E-02
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0.961E+00 -.357E+01 -.245E+03 -.116E+01 0.352E+01 0.244E+03 0.185E+00 -.992E-01 0.928E+00 0.141E-02 0.276E-02 -.810E-03
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-----------------------------------------------------------------------------------------------
0.151E+02 0.418E+01 -.704E+02 -.384E-12 -.427E-13 -.568E-13 -.151E+02 -.416E+01 0.706E+02 0.412E-02 -.122E-01 -.249E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.93316 1.96420 12.51302 0.065182 0.076499 -0.034626
2.88020 1.92013 8.39306 -0.109855 -0.004878 0.023997
0.96007 1.92013 7.02047 -0.005558 0.003283 -0.112566
2.87958 1.87372 13.86346 -0.010344 -0.146887 0.043706
0.95678 -0.02473 11.17658 0.025280 -0.002840 0.011527
2.88020 0.00000 9.74976 -0.374945 -0.035250 -0.028976
0.96007 0.00000 5.64686 0.043155 -0.007616 0.103138
2.25976 -0.05463 15.06783 -0.038787 0.031624 0.206044
0.93507 5.71122 12.60023 0.019725 -0.003200 -0.020556
2.88020 5.76040 8.39306 -0.042303 -0.029281 0.058645
0.96007 5.76040 7.02047 -0.014079 -0.031419 0.023015
2.95108 5.71594 13.89407 -0.001330 -0.063113 -0.028368
0.95853 3.85448 11.12666 0.003487 0.029666 -0.058687
2.88020 3.84027 9.74976 -0.059661 -0.010473 0.012680
0.96007 3.84027 5.64686 0.049161 0.000327 0.051602
4.00694 3.78099 14.63528 -0.054244 -0.083762 0.017758
0.96133 9.53278 12.60545 0.034684 0.007027 0.003531
2.88020 9.60067 8.39306 -0.011327 0.023195 0.068986
0.96007 9.60067 7.02047 -0.042601 0.045098 0.072257
2.97737 9.56306 13.88034 0.002774 0.014492 -0.007194
0.95065 7.62445 11.19535 0.014354 0.009792 0.000910
2.88020 7.68054 9.74976 -0.343047 -0.027122 0.066423
0.96007 7.68054 5.64686 0.010568 -0.009637 -0.105730
4.04785 7.62809 14.59925 0.011837 0.008253 -0.004107
0.97436 13.31221 12.47335 -0.036759 -0.031100 0.035644
2.88020 13.44094 8.39306 -0.140381 0.017567 0.050788
0.96007 13.44094 7.02047 -0.041817 0.058886 -0.084602
2.88956 13.39565 13.86230 0.014403 0.115334 0.033415
0.95032 11.41539 11.13108 -0.009527 -0.015458 -0.021652
2.88020 11.52081 9.74976 -0.080129 -0.154232 -0.024639
0.96007 11.52081 5.64686 0.034767 -0.009998 0.022377
4.00189 11.48928 14.68086 -0.029342 0.118697 -0.061123
4.82703 1.82080 12.47851 -0.016015 -0.006788 -0.000949
6.72047 1.92013 8.39306 0.118378 0.004772 0.010968
4.80034 1.92013 7.02047 0.027636 0.002624 -0.016187
6.72093 1.98877 13.88083 -0.048734 -0.010751 -0.012929
4.79930 -0.01532 11.05715 -0.002865 0.007841 -0.023923
6.72047 0.00000 9.74976 0.317432 -0.044296 0.010163
4.80034 0.00000 5.64686 0.002278 -0.008322 0.004636
7.65733 -0.04621 14.59401 0.009844 -0.004775 0.027770
4.85241 5.73314 12.38789 0.027008 -0.003064 0.002851
6.72047 5.76040 8.39306 0.046871 -0.004913 0.020758
4.80034 5.76040 7.02047 -0.020115 -0.004763 -0.066065
6.63369 5.71979 13.93809 -0.000461 0.000798 0.002568
4.80052 3.76621 11.11007 -0.010313 0.000600 0.015108
6.72047 3.84027 9.74976 0.024491 -0.021235 0.015989
4.80034 3.84027 5.64686 0.007311 0.010568 0.006432
6.23953 3.81620 15.34023 -0.079484 -0.011287 -0.046310
4.84745 9.60971 12.36715 0.046359 0.003163 -0.006648
6.72047 9.60067 8.39306 0.007616 -0.020551 0.034082
4.80034 9.60067 7.02047 -0.019035 0.003234 -0.038036
6.60132 9.58574 13.93807 0.014413 0.001855 0.018113
4.80519 7.67031 11.06746 -0.001705 -0.022614 -0.012573
6.72047 7.68054 9.74976 0.359335 0.039363 0.019700
4.80034 7.68054 5.64686 0.054921 -0.006927 0.113612
6.25539 7.65145 15.28701 -0.027935 -0.024746 -0.012353
4.82466 13.50858 12.47553 -0.007321 0.012945 0.014802
6.72047 13.44094 8.39306 0.145122 -0.005074 0.019356
4.80034 13.44094 7.02047 0.028139 -0.007101 0.009105
6.69643 13.29505 13.89676 -0.023108 0.012443 -0.030028
4.80108 11.57691 11.10792 0.002182 0.000016 0.005217
6.72047 11.52081 9.74976 0.088293 -0.117411 0.019802
4.80034 11.52081 5.64686 0.001533 -0.027760 -0.022350
6.24078 11.47369 15.37462 -0.080632 0.025549 -0.044921
8.65676 1.98463 12.49521 -0.041531 0.012671 -0.041791
10.56074 1.92013 8.39306 -0.155195 -0.008213 -0.038272
8.64061 1.92013 7.02047 -0.051604 0.012082 -0.099794
10.46716 1.69019 13.97724 0.046820 0.035106 -0.056019
8.64045 -0.01967 11.18230 -0.005868 -0.024888 0.017538
10.56074 0.00000 9.74976 -0.459678 -0.007096 -0.015200
8.64061 0.00000 5.64686 0.025737 -0.005427 0.072175
9.86121 -0.12519 15.37193 0.018697 0.048144 -0.007517
8.61373 5.73815 12.59003 -0.026382 -0.023014 -0.020033
10.56074 5.76040 8.39306 0.073521 -0.039515 0.022463
8.64061 5.76040 7.02047 0.033753 -0.018348 0.029310
10.68372 5.64199 13.74987 -0.014820 -0.006886 0.002309
8.64610 3.88056 11.12097 0.005673 -0.017810 -0.009326
10.56074 3.84027 9.74976 -0.084914 -0.124606 -0.021489
8.64061 3.84027 5.64686 -0.005014 -0.021184 0.032238
11.56829 3.64625 14.58536 -0.009663 -0.005386 0.050900
8.60629 9.55182 12.63532 -0.014557 -0.013274 -0.028420
10.56074 9.60067 8.39306 0.192654 -0.015121 0.054681
8.64061 9.60067 7.02047 0.012265 0.042162 0.073278
10.47813 9.46343 14.20076 -0.023893 -0.004113 0.007899
8.64084 7.65826 11.19815 0.008274 -0.022385 0.005192
10.56074 7.68054 9.74976 -0.649120 0.080922 0.167276
8.64061 7.68054 5.64686 -0.015433 -0.016036 -0.090084
11.27672 7.45885 15.21940 0.007115 -0.019325 0.009201
8.63180 13.32499 12.49396 0.036787 -0.012885 0.019143
10.56074 13.44094 8.39306 -0.158125 -0.002822 -0.063783
8.64061 13.44094 7.02047 -0.039615 0.082572 -0.084880
10.52122 13.45972 13.92347 0.042489 0.047469 0.002524
8.65139 11.42554 11.14226 0.025633 0.016125 0.008858
10.56074 11.52081 9.74976 -0.488691 -0.001602 -0.156898
8.64061 11.52081 5.64686 0.007645 -0.010076 0.031951
11.23320 11.51418 15.19086 -0.004017 -0.005839 -0.029921
12.45039 1.77099 12.60655 0.009876 0.060995 -0.061412
14.40101 1.92013 8.39306 0.138820 0.039030 -0.060022
12.48088 1.92013 7.02047 0.050243 -0.009330 0.049371
14.38370 1.93340 13.94811 0.057121 -0.021691 -0.007151
12.47646 0.09086 11.03498 0.007878 0.009102 0.013364
14.40101 0.00000 9.74976 0.407637 0.037227 0.040661
12.48088 0.00000 5.64686 -0.005228 -0.002594 -0.048848
15.35048 -0.06939 14.68371 0.063266 0.063869 -0.034034
12.51333 5.47924 12.26329 0.010931 0.114422 0.042171
14.40101 5.76040 8.39306 -0.073588 -0.017802 0.012324
12.48088 5.76040 7.02047 -0.020266 0.016544 -0.016491
14.26274 5.52713 13.84846 0.009418 -0.011642 -0.003065
12.47877 3.56046 11.07753 -0.006089 -0.047479 -0.043079
14.40101 3.84027 9.74976 0.070686 -0.207938 -0.001892
12.48088 3.84027 5.64686 -0.037799 0.013398 -0.039753
13.78924 3.74512 15.36889 0.044837 -0.000815 0.077909
12.52865 8.07456 13.22012 -0.048336 0.057237 -0.090565
14.40101 9.60067 8.39306 -0.158034 -0.016698 0.052157
12.48088 9.60067 7.02047 -0.031309 0.000677 -0.023405
14.50637 9.45521 14.22616 0.009021 0.036197 0.009723
12.48740 7.40177 10.99448 0.008303 -0.065795 0.158440
14.40101 7.68054 9.74976 0.634834 0.080172 0.099108
12.48088 7.68054 5.64686 0.066902 -0.008292 0.076191
13.74644 7.43670 15.20563 0.010024 0.017889 0.033069
12.46412 13.75476 12.56548 0.001448 -0.019219 -0.022880
14.40101 13.44094 8.39306 0.151318 -0.013054 -0.098572
12.48088 13.44094 7.02047 0.033976 0.001128 0.077986
14.40368 13.31028 13.86831 -0.026204 0.119433 0.042603
12.47974 12.05776 10.91085 -0.000834 0.063963 -0.072709
14.40101 11.52081 9.74976 0.428148 0.019181 -0.198875
12.48088 11.52081 5.64686 0.003783 -0.029412 -0.061556
13.70242 11.47421 15.27488 0.027010 0.049557 -0.038154
12.49902 10.68266 12.95408 -0.001517 0.053467 -0.057505
-----------------------------------------------------------------------------------
total drift: 0.038890 -0.000133 0.016947
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7763475146 eV
energy without entropy= -640.7958444048 energy(sigma->0) = -640.78284648
d Force = 0.9797507E-02[ 0.541E-02, 0.142E-01] d Energy = 0.9823341E-02-0.258E-04
d Force = 0.1201930E+01[ 0.123E+01, 0.117E+01] d Ewald = 0.1201960E+01-0.295E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2495: real time 0.2495
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1951: real time 0.1951
FEWALD: cpu time 0.0141: real time 0.0141
ORTHCH: cpu time 0.4459: real time 0.4515
LOOP+: cpu time 23.8248: real time 23.9872
----------------------------------------- Iteration 78( 1) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3150: real time 2.3283
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1163: real time 0.1238
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6853: real time 2.7060
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.1681714E-01 (-0.3034345E+00)
number of electron 525.9999743 magnetization
augmentation part -22.6651675 magnetization
free energy = -0.640759527696E+03 energy without entropy= -0.640776128884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
POTLOK: cpu time 0.2169: real time 0.2168
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6041: real time 2.6187
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1165: real time 0.1242
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9739: real time 2.9962
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.9321919E-02 (-0.1408648E-01)
number of electron 525.9999742 magnetization
augmentation part -22.6638954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9371
0.9371
free energy = -0.640768849615E+03 energy without entropy= -0.640790278416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6227: real time 2.6384
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1240
MIXING: cpu time 0.0073: real time 0.0072
--------------------------------------------
LOOP: cpu time 2.9925: real time 3.0162
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2481350E-04 (-0.1103532E-02)
number of electron 525.9999743 magnetization
augmentation part -22.6652576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9212
0.9212 0.9212
free energy = -0.640768874429E+03 energy without entropy= -0.640785148916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
POTLOK: cpu time 0.2163: real time 0.2163
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.6580: real time 2.6717
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1245
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0277: real time 3.0494
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.1910607E-03 (-0.2910730E-03)
number of electron 525.9999743 magnetization
augmentation part -22.6650016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0301
1.3012 1.3012 0.4878
free energy = -0.640768683368E+03 energy without entropy= -0.640788534877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 5) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2171
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7129: real time 2.7268
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1166: real time 0.1235
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.0840: real time 3.1047
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1068719E-03 (-0.2402066E-03)
number of electron 525.9999743 magnetization
augmentation part -22.6651166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0196
1.8835 1.1616 0.6749 0.3582
free energy = -0.640768790240E+03 energy without entropy= -0.640787707946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 6) ---------------------------------------
POTLOK: cpu time 0.2166: real time 0.2165
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7114: real time 2.7243
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1158: real time 0.1235
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0817: real time 3.1023
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1717934E-03 (-0.1720675E-03)
number of electron 525.9999743 magnetization
augmentation part -22.6653182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0607
2.3904 1.0722 1.0722 0.4790 0.2895
free energy = -0.640768618446E+03 energy without entropy= -0.640787040400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 7) ---------------------------------------
POTLOK: cpu time 0.2162: real time 0.2161
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6769: real time 2.6901
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1163: real time 0.1234
MIXING: cpu time 0.0089: real time 0.0089
--------------------------------------------
LOOP: cpu time 3.0478: real time 3.0679
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4122776E-06 (-0.3736053E-04)
number of electron 525.9999743 magnetization
augmentation part -22.6654573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9959
2.4819 1.1054 1.1054 0.5939 0.3989 0.2897
free energy = -0.640768618859E+03 energy without entropy= -0.640787098731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 8) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3231: real time 2.3360
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1232
MIXING: cpu time 0.0094: real time 0.0094
--------------------------------------------
LOOP: cpu time 2.6959: real time 2.7156
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.1510373E-04 (-0.8948897E-05)
number of electron 525.9999743 magnetization
augmentation part -22.6654162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0434
2.5424 1.3227 1.3227 0.9612 0.4671 0.4008 0.2871
free energy = -0.640768603755E+03 energy without entropy= -0.640787399194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 9) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2166
SETDIJ: cpu time 0.0287: real time 0.0286
EDDAV: cpu time 1.8376: real time 1.8513
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 2.0838: real time 2.0974
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.6354843E-05 (-0.2796869E-05)
number of electron 525.9999743 magnetization
augmentation part -22.6654162 magnetization
free energy = -0.640768610110E+03 energy without entropy= -0.640787320301E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5604 2 -88.2974 3 -88.0033 4 -88.6119 5 -88.5878
6 -88.2860 7 -88.3747 8 -88.3596 9 -88.8104 10 -88.2919
11 -88.0064 12 -88.7140 13 -88.3627 14 -88.2941 15 -88.3566
16 -89.0531 17 -89.0486 18 -88.2983 19 -88.0253 20 -88.7317
21 -88.6653 22 -88.3616 23 -88.3101 24 -89.1394 25 -88.6364
26 -88.3142 27 -88.0130 28 -88.6159 29 -88.5014 30 -88.3530
31 -88.3547 32 -89.0993 33 -88.4715 34 -88.2666 35 -88.0219
36 -88.4918 37 -88.1866 38 -88.3005 39 -88.3273 40 -88.9377
41 -88.5030 42 -88.2947 43 -88.0264 44 -88.4971 45 -88.3718
46 -88.2822 47 -88.3362 48 -88.2035 49 -88.4787 50 -88.2870
51 -88.0289 52 -88.5131 53 -88.2562 54 -88.3160 55 -88.4118
56 -88.1108 57 -88.4549 58 -88.2811 59 -88.0341 60 -88.5002
61 -88.3716 62 -88.3304 63 -88.3548 64 -88.2088 65 -88.4907
66 -88.2992 67 -87.9822 68 -88.6147 69 -88.5709 70 -88.3325
71 -88.3485 72 -88.2121 73 -88.6418 74 -88.3332 75 -88.0057
76 -88.7328 77 -88.3678 78 -88.3273 79 -88.3357 80 -88.9871
81 -88.8409 82 -88.3754 83 -88.0331 84 -89.4512 85 -88.5696
86 -88.4526 87 -88.3201 88 -89.0605 89 -88.5501 90 -88.3335
91 -88.0014 92 -88.7161 93 -88.4685 94 -88.4500 95 -88.3687
96 -88.9857 97 -88.5145 98 -88.2829 99 -88.0167 100 -88.5464
101 -88.2439 102 -88.3454 103 -88.3264 104 -88.9046 105 -88.3083
106 -88.3538 107 -88.0190 108 -88.7245 109 -88.3421 110 -88.3277
111 -88.3436 112 -88.1879 113 -89.3752 114 -88.3825 115 -88.0301
116 -89.4625 117 -88.5404 118 -88.4445 119 -88.3857 120 -88.9994
121 -88.6096 122 -88.3219 123 -88.0330 124 -88.7804 125 -88.8107
126 -88.4649 127 -88.3317 128 -89.0402 129-106.5681
E-fermi : 0.6335 XC(G=0): -5.7617 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0501 2.00000
2 -21.0298 2.00000
3 -21.0231 2.00000
4 -20.9942 2.00000
5 -20.9866 2.00000
6 -11.7569 2.00000
7 -11.0519 2.00000
8 -10.8771 2.00000
9 -10.7729 2.00000
10 -10.4975 2.00000
11 -10.4821 2.00000
12 -10.4045 2.00000
13 -10.3180 2.00000
14 -10.0503 2.00000
15 -10.0212 2.00000
16 -10.0020 2.00000
17 -9.9483 2.00000
18 -9.8811 2.00000
19 -9.7554 2.00000
20 -9.5812 2.00000
21 -9.5610 2.00000
22 -9.4099 2.00000
23 -9.3706 2.00000
24 -9.3431 2.00000
25 -9.3107 2.00000
26 -9.2146 2.00000
27 -9.1870 2.00000
28 -9.0114 2.00000
29 -9.0018 2.00000
30 -8.9893 2.00000
31 -8.9164 2.00000
32 -8.8941 2.00000
33 -8.8534 2.00000
34 -8.8075 2.00000
35 -8.7748 2.00000
36 -8.7116 2.00000
37 -8.6507 2.00000
38 -8.6467 2.00000
39 -8.5931 2.00000
40 -8.5368 2.00000
41 -8.4733 2.00000
42 -8.4463 2.00000
43 -8.4408 2.00000
44 -8.4310 2.00000
45 -8.3617 2.00000
46 -8.3328 2.00000
47 -8.2779 2.00000
48 -8.2318 2.00000
49 -8.2217 2.00000
50 -8.2131 2.00000
51 -8.1495 2.00000
52 -8.1001 2.00000
53 -7.9135 2.00000
54 -7.9006 2.00000
55 -7.8139 2.00000
56 -7.8100 2.00000
57 -7.7376 2.00000
58 -7.6952 2.00000
59 -7.5715 2.00000
60 -7.4871 2.00000
61 -7.3296 2.00000
62 -7.2861 2.00000
63 -7.2448 2.00000
64 -7.1914 2.00000
65 -7.1098 2.00000
66 -7.0812 2.00000
67 -7.0400 2.00000
68 -6.9713 2.00000
69 -6.8472 2.00000
70 -6.8066 2.00000
71 -6.6327 2.00000
72 -6.6105 2.00000
73 -6.5844 2.00000
74 -6.4831 2.00000
75 -6.3909 2.00000
76 -6.2888 2.00000
77 -6.2807 2.00000
78 -6.2090 2.00000
79 -6.1658 2.00000
80 -6.1555 2.00000
81 -6.1304 2.00000
82 -6.0361 2.00000
83 -5.9313 2.00000
84 -5.8936 2.00000
85 -5.8770 2.00000
86 -5.7823 2.00000
87 -5.7493 2.00000
88 -5.7195 2.00000
89 -5.7131 2.00000
90 -5.6995 2.00000
91 -5.6818 2.00000
92 -5.6421 2.00000
93 -5.6150 2.00000
94 -5.5696 2.00000
95 -5.5458 2.00000
96 -5.5263 2.00000
97 -5.5093 2.00000
98 -5.4572 2.00000
99 -5.3848 2.00000
100 -5.2868 2.00000
101 -5.2505 2.00000
102 -5.2490 2.00000
103 -5.2323 2.00000
104 -5.0957 2.00000
105 -4.9902 2.00000
106 -4.9195 2.00000
107 -4.7751 2.00000
108 -4.6277 2.00000
109 -4.5308 2.00000
110 -4.5053 2.00000
111 -4.4928 2.00000
112 -4.3841 2.00000
113 -4.3802 2.00000
114 -4.3360 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1165: real time 0.1248
FORLOC: cpu time 0.2458: real time 0.2458
FORNL : cpu time 0.4157: real time 0.4176
STRESS: cpu time 1.2827: real time 1.2858
FORCOR: cpu time 0.4576: real time 0.4574
FORHAR: cpu time 0.2784: real time 0.2784
MIXING: cpu time 0.0098: real time 0.0099
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37484.79291 38801.38838-47978.29278 -7.23996 -114.94306 84.59792
Hartree 41080.08895 41706.56303-39862.93472 -7.29708 -67.28714 18.13448
E(xc) -1670.12672 -1671.58047 -1670.46848 -0.03707 -0.09198 -0.43636
Local -85113.89631-87151.38283 81289.85812 14.55126 183.20947 -112.25326
n-local 5046.10314 5147.46635 5019.54158 0.55884 -4.31523 16.15316
augment -575.45521 -593.68814 -577.63178 -0.06188 0.92617 -1.65228
Kinetic 3597.98959 3680.86185 3649.26417 0.49248 5.71398 -5.75635
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.8518717 43.2799482 -7.0121037 0.9665823 3.2121987 -1.2126943
in kB -8.7395157 14.0863845 -2.2822391 0.3145949 1.0454787 -0.3946973
external PRESSURE = 1.0215432 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.150E+02 0.438E+01 -.686E+02 0.107E-12 -.108E-13 0.625E-12 -.150E+02 -.436E+01 0.685E+02 -.508E-02 -.593E-02 0.147E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.93731 1.96685 12.51412 0.069249 0.035353 -0.074854
2.88020 1.92013 8.39306 -0.114433 -0.005589 0.022798
0.96007 1.92013 7.02047 -0.003296 0.005545 -0.112210
2.88343 1.85774 13.86786 -0.089901 -0.196043 0.046681
0.96041 -0.02878 11.17038 -0.012727 -0.001466 0.118581
2.88020 0.00000 9.74976 -0.311810 -0.042051 -0.043736
0.96007 0.00000 5.64686 0.038378 -0.008190 0.102487
2.28639 -0.06277 15.11600 -0.045545 0.084355 0.211436
0.93474 5.70524 12.59594 0.047880 0.016797 0.044725
2.88020 5.76040 8.39306 -0.039038 -0.030141 0.056150
0.96007 5.76040 7.02047 -0.014068 -0.031281 0.022157
2.95521 5.71161 13.89744 -0.073105 -0.123755 -0.079642
0.95781 3.85242 11.12338 0.022553 0.012961 -0.051207
2.88020 3.84027 9.74976 -0.047826 -0.008101 0.010530
0.96007 3.84027 5.64686 0.048928 -0.000734 0.051178
4.00340 3.76643 14.63172 -0.017244 -0.031683 0.033984
0.96196 9.52855 12.60695 0.064405 -0.000450 -0.002787
2.88020 9.60067 8.39306 -0.009660 0.024074 0.067221
0.96007 9.60067 7.02047 -0.044599 0.045473 0.071449
2.98228 9.56182 13.88499 -0.071540 -0.034551 -0.063197
0.95235 7.61909 11.19403 -0.007801 0.038864 0.018832
2.88020 7.68054 9.74976 -0.327658 -0.033858 0.063043
0.96007 7.68054 5.64686 0.013468 -0.010369 -0.105009
4.04624 7.62194 14.59864 0.070459 0.040407 0.027119
0.97695 13.29889 12.47446 -0.041917 0.054152 0.015096
2.88020 13.44094 8.39306 -0.142513 0.017919 0.049135
0.96007 13.44094 7.02047 -0.039259 0.057922 -0.086414
2.88984 13.40671 13.86610 0.048682 0.026512 0.007507
0.94878 11.41115 11.12719 0.011654 -0.053567 0.001994
2.88020 11.52081 9.74976 -0.064187 -0.160499 -0.023332
0.96007 11.52081 5.64686 0.034954 -0.011043 0.024028
4.00121 11.48620 14.67785 -0.021767 0.227198 -0.055498
4.82302 1.82041 12.47846 0.048731 -0.009897 0.016738
6.72047 1.92013 8.39306 0.119568 0.003452 0.012063
4.80034 1.92013 7.02047 0.030056 0.001931 -0.019529
6.72463 1.98267 13.87763 -0.118332 0.023253 0.022524
4.80088 -0.01639 11.05976 -0.028225 0.016919 -0.074736
6.72047 0.00000 9.74976 0.314557 -0.046121 0.009087
4.80034 0.00000 5.64686 0.001201 -0.009550 0.007934
7.65519 -0.05339 14.59497 0.038679 0.016391 0.036491
4.85555 5.73283 12.38856 0.000282 -0.011438 0.009778
6.72047 5.76040 8.39306 0.046496 -0.005237 0.022964
4.80034 5.76040 7.02047 -0.020934 -0.002278 -0.068098
6.63557 5.71797 13.93526 -0.006125 -0.009822 0.041531
4.79952 3.76513 11.11306 -0.000079 0.010333 -0.019075
6.72047 3.84027 9.74976 0.003625 -0.026337 0.018351
4.80034 3.84027 5.64686 0.003643 0.010189 0.011379
6.23712 3.81429 15.33829 -0.081718 -0.038479 -0.079354
4.84894 9.60637 12.36606 0.046510 0.046727 0.017192
6.72047 9.60067 8.39306 0.007860 -0.021242 0.037509
4.80034 9.60067 7.02047 -0.019062 0.000179 -0.039418
6.60083 9.58158 13.93973 0.033520 0.031479 0.000842
4.80451 7.66878 11.06995 0.009622 -0.030901 -0.057605
6.72047 7.68054 9.74976 0.357482 0.040245 0.034931
4.80034 7.68054 5.64686 0.054943 -0.006770 0.109089
6.25733 7.64847 15.28566 -0.055321 -0.042333 -0.011018
4.82225 13.50653 12.47171 0.029151 0.017011 0.095219
6.72047 13.44094 8.39306 0.143158 -0.005499 0.019780
4.80034 13.44094 7.02047 0.029161 -0.006843 0.005122
6.69885 13.29066 13.89693 -0.093307 -0.005909 -0.061396
4.80220 11.57775 11.10942 -0.013306 -0.043998 -0.019490
6.72047 11.52081 9.74976 0.099677 -0.119538 0.021425
4.80034 11.52081 5.64686 -0.001592 -0.028690 -0.018181
6.23902 11.47183 15.37586 -0.080620 0.004107 -0.058156
8.65689 1.98233 12.49976 -0.052666 0.017662 -0.169607
10.56074 1.92013 8.39306 -0.151513 -0.007021 -0.038604
8.64061 1.92013 7.02047 -0.053054 0.014258 -0.099139
10.46151 1.67896 13.97392 0.151464 0.088170 0.006637
8.64106 -0.02490 11.17978 -0.015014 0.009392 0.060821
10.56074 0.00000 9.74976 -0.450224 -0.017568 -0.013541
8.64061 0.00000 5.64686 0.028152 -0.005304 0.072922
9.86052 -0.13478 15.37459 0.010487 0.078403 -0.011338
8.61157 5.73640 12.58863 0.000304 -0.035282 -0.037941
10.56074 5.76040 8.39306 0.070861 -0.039511 0.017735
8.64061 5.76040 7.02047 0.035349 -0.020023 0.029231
10.68200 5.63405 13.74563 0.014354 0.022100 0.009660
8.64720 3.88012 11.11692 -0.008557 -0.054475 0.056730
10.56074 3.84027 9.74976 -0.083950 -0.119011 -0.050939
8.64061 3.84027 5.64686 -0.004267 -0.021867 0.031951
11.56913 3.64143 14.58218 -0.051070 -0.078463 0.041718
8.60729 9.54716 12.63444 -0.043106 0.017412 -0.027832
10.56074 9.60067 8.39306 0.185741 -0.016643 0.048882
8.64061 9.60067 7.02047 0.013106 0.043995 0.074174
10.47248 9.45065 14.20159 0.038678 0.065695 0.021691
8.64230 7.65713 11.19985 -0.005621 -0.037420 -0.025420
10.56074 7.68054 9.74976 -0.665525 0.083437 0.151961
8.64061 7.68054 5.64686 -0.016794 -0.016298 -0.091315
11.28038 7.45207 15.21866 -0.082390 -0.077687 0.052767
8.63369 13.32074 12.49670 0.011310 -0.006782 -0.035279
10.56074 13.44094 8.39306 -0.154834 0.001169 -0.067140
8.64061 13.44094 7.02047 -0.040396 0.079539 -0.084762
10.51851 13.45607 13.92103 0.104051 0.005378 0.048578
8.65464 11.42395 11.14038 -0.011173 -0.000200 0.041681
10.56074 11.52081 9.74976 -0.488551 -0.014564 -0.186288
8.64061 11.52081 5.64686 0.007494 -0.010484 0.031635
11.23029 11.50588 15.19511 0.023669 -0.011933 -0.081895
12.45065 1.76243 12.60700 -0.040136 0.133985 -0.129022
14.40101 1.92013 8.39306 0.137364 0.037637 -0.059669
12.48088 1.92013 7.02047 0.050162 -0.012001 0.050167
14.38043 1.92961 13.94039 0.128147 -0.028601 0.061498
12.47450 0.08235 11.03891 0.043204 0.015025 -0.026554
14.40101 0.00000 9.74976 0.375854 0.031124 0.053886
12.48088 0.00000 5.64686 -0.001891 -0.002456 -0.051165
0.02911 -0.08006 14.62297 -0.017556 0.145142 0.051165
12.51560 5.46343 12.26071 -0.020837 0.410895 0.057572
14.40101 5.76040 8.39306 -0.071035 -0.016533 0.007482
12.48088 5.76040 7.02047 -0.020276 0.017198 -0.014374
14.26049 5.51576 13.84604 0.036835 0.025983 0.000320
12.47789 3.56296 11.07409 -0.002918 -0.272203 -0.058909
14.40101 3.84027 9.74976 0.061544 -0.209432 -0.024704
12.48088 3.84027 5.64686 -0.036142 0.012588 -0.039851
13.78734 3.74462 15.37616 0.068956 -0.084957 0.051118
12.52783 8.06591 13.23313 -0.041412 0.014726 -0.365967
14.40101 9.60067 8.39306 -0.151305 -0.016088 0.048141
12.48088 9.60067 7.02047 -0.030108 0.000479 -0.020977
14.50772 9.45003 14.22785 0.005120 -0.034764 0.014698
12.48883 7.39971 10.98472 -0.005450 -0.159918 0.433703
14.40101 7.68054 9.74976 0.679347 0.089399 0.069921
12.48088 7.68054 5.64686 0.064883 -0.009210 0.071855
13.74158 7.42573 15.20942 0.105022 0.035140 0.046263
12.46553 13.74477 12.56694 -0.030724 -0.028692 -0.043273
14.40101 13.44094 8.39306 0.150685 -0.006821 -0.099901
12.48088 13.44094 7.02047 0.032966 -0.000205 0.078683
14.40037 13.29977 13.86737 0.019088 0.080591 0.035314
12.47952 12.05039 10.90764 0.001163 0.068043 0.001108
14.40101 11.52081 9.74976 0.425882 0.007424 -0.231098
12.48088 11.52081 5.64686 0.005867 -0.029462 -0.060981
13.70813 11.46114 15.28002 -0.034477 0.107405 -0.048167
12.50075 10.67071 12.95308 -0.034153 0.086992 -0.028153
-----------------------------------------------------------------------------------
total drift: 0.030849 0.009671 0.024249
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7686101098 eV
energy without entropy= -640.7873203012 energy(sigma->0) = -640.77484684
d Force =-0.8150915E-02[-0.271E-01, 0.108E-01] d Energy =-0.7737405E-02-0.414E-03
d Force = 0.2570955E+01[ 0.268E+01, 0.246E+01] d Ewald = 0.2571553E+01-0.598E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2493: real time 0.2492
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1947: real time 0.1946
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4439: real time 0.4498
LOOP+: cpu time 29.4256: real time 29.6276
----------------------------------------- Iteration 79( 1) ---------------------------------------
POTLOK: cpu time 0.2165: real time 0.2164
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3352: real time 2.3489
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1166: real time 0.1241
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.7049: real time 2.7262
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4716687E-02 (-0.1544536E+00)
number of electron 525.9999749 magnetization
augmentation part -22.6632090 magnetization
free energy = -0.640773320441E+03 energy without entropy= -0.640794814145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
POTLOK: cpu time 0.2166: real time 0.2166
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5943: real time 2.6081
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1240
MIXING: cpu time 0.0068: real time 0.0068
--------------------------------------------
LOOP: cpu time 2.9634: real time 2.9850
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.4782595E-02 (-0.7055076E-02)
number of electron 525.9999750 magnetization
augmentation part -22.6644796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9234
0.9234
free energy = -0.640778103036E+03 energy without entropy= -0.640794471509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
POTLOK: cpu time 0.2160: real time 0.2159
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6050: real time 2.6194
DOS: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.1164: real time 0.1233
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 2.9741: real time 2.9951
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.3535544E-04 (-0.5997590E-03)
number of electron 525.9999749 magnetization
augmentation part -22.6638747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8819
0.8819 0.8819
free energy = -0.640778138391E+03 energy without entropy= -0.640799772132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 4) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2172
SETDIJ: cpu time 0.0287: real time 0.0286
EDDAV: cpu time 2.6246: real time 2.6383
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1241
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 2.9954: real time 3.0167
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1318923E-03 (-0.1662667E-03)
number of electron 525.9999750 magnetization
augmentation part -22.6640723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0232
1.4420 1.1644 0.4632
free energy = -0.640778006499E+03 energy without entropy= -0.640796411538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 5) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0287: real time 0.0286
EDDAV: cpu time 2.7317: real time 2.7462
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1238
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.1029: real time 3.1249
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1030366E-03 (-0.1470651E-03)
number of electron 525.9999750 magnetization
augmentation part -22.6640991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9935
1.9488 1.1078 0.5982 0.3190
free energy = -0.640778109536E+03 energy without entropy= -0.640797218407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 6) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2175
SETDIJ: cpu time 0.0287: real time 0.0286
EDDAV: cpu time 2.6941: real time 2.7080
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1161: real time 0.1238
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0659: real time 3.0873
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1465873E-03 (-0.8435276E-04)
number of electron 525.9999750 magnetization
augmentation part -22.6639115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0477
2.3651 1.0574 1.0574 0.4733 0.2856
free energy = -0.640777962948E+03 energy without entropy= -0.640797461272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 7) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2182
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6441: real time 2.6578
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1231
MIXING: cpu time 0.0089: real time 0.0089
--------------------------------------------
LOOP: cpu time 3.0169: real time 3.0374
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.9312695E-05 (-0.1557079E-04)
number of electron 525.9999750 magnetization
augmentation part -22.6637865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9803
2.4522 1.0866 1.0866 0.5578 0.4102 0.2883
free energy = -0.640777972261E+03 energy without entropy= -0.640797371457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 8) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 1.9402: real time 1.9535
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 2.1874: real time 2.2009
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.8663003E-05 (-0.3947387E-05)
number of electron 525.9999750 magnetization
augmentation part -22.6637865 magnetization
free energy = -0.640777963598E+03 energy without entropy= -0.640797196770E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5601 2 -88.2944 3 -88.0008 4 -88.6191 5 -88.5779
6 -88.2842 7 -88.3719 8 -88.3953 9 -88.8097 10 -88.2902
11 -88.0034 12 -88.7149 13 -88.3604 14 -88.2929 15 -88.3536
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21 -88.6642 22 -88.3593 23 -88.3072 24 -89.1387 25 -88.6347
26 -88.3114 27 -88.0100 28 -88.6258 29 -88.4966 30 -88.3507
31 -88.3505 32 -89.1051 33 -88.4719 34 -88.2656 35 -88.0186
36 -88.4945 37 -88.1869 38 -88.3001 39 -88.3249 40 -88.9371
41 -88.5031 42 -88.2930 43 -88.0249 44 -88.5008 45 -88.3693
46 -88.2806 47 -88.3323 48 -88.2061 49 -88.4777 50 -88.2860
51 -88.0271 52 -88.5154 53 -88.2547 54 -88.3143 55 -88.4128
56 -88.1126 57 -88.4594 58 -88.2798 59 -88.0310 60 -88.5016
61 -88.3707 62 -88.3290 63 -88.3507 64 -88.2135 65 -88.4944
66 -88.2960 67 -87.9807 68 -88.6160 69 -88.5712 70 -88.3314
71 -88.3468 72 -88.2155 73 -88.6431 74 -88.3314 75 -88.0040
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81 -88.8420 82 -88.3736 83 -88.0316 84 -89.4515 85 -88.5703
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91 -87.9994 92 -88.7190 93 -88.4660 94 -88.4490 95 -88.3672
96 -88.9853 97 -88.5163 98 -88.2797 99 -88.0139 100 -88.5529
101 -88.2415 102 -88.3418 103 -88.3248 104 -88.8711 105 -88.3072
106 -88.3508 107 -88.0163 108 -88.7236 109 -88.3436 110 -88.3255
111 -88.3401 112 -88.1815 113 -89.3799 114 -88.3810 115 -88.0269
116 -89.4637 117 -88.5348 118 -88.4461 119 -88.3839 120 -89.0013
121 -88.6090 122 -88.3189 123 -88.0302 124 -88.7867 125 -88.8079
126 -88.4636 127 -88.3281 128 -89.0365 129-106.5687
E-fermi : 0.6358 XC(G=0): -5.7634 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.0310 2.00000
3 -21.0253 2.00000
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236 -0.0821 2.00000
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238 -0.0106 2.00005
239 0.0436 2.00023
240 0.0464 2.00025
241 0.0584 2.00035
242 0.0708 2.00048
243 0.1053 2.00114
244 0.1091 2.00125
245 0.1450 2.00284
246 0.1521 2.00331
247 0.2128 2.01084
248 0.2245 2.01326
249 0.3683 2.06757
250 0.3717 2.06845
251 0.3776 2.06968
252 0.3939 2.07084
253 0.4085 2.06822
254 0.4320 2.05393
255 0.4901 1.93871
256 0.4906 1.93730
257 0.4989 1.90861
258 0.5066 1.87904
259 0.5182 1.82882
260 0.5250 1.79677
261 0.5574 1.60995
262 0.5578 1.60787
263 0.5694 1.52876
264 0.5778 1.46863
265 0.7589 0.14609
266 0.7917 0.03064
267 0.8578 -0.06622
268 0.9567 -0.04571
269 1.1482 -0.00175
270 1.2391 -0.00017
271 1.2962 -0.00003
272 1.3127 -0.00002
273 1.3400 -0.00001
274 1.3771 -0.00000
275 1.3960 -0.00000
276 1.4565 -0.00000
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279 1.5019 -0.00000
280 1.5342 -0.00000
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284 1.9073 -0.00000
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288 2.1078 -0.00000
289 2.1102 -0.00000
290 2.1320 -0.00000
291 2.2289 -0.00000
292 2.2688 -0.00000
293 2.2903 -0.00000
294 2.3097 -0.00000
295 2.3294 -0.00000
296 2.3890 -0.00000
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300 2.5817 -0.00000
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306 2.7394 -0.00000
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310 2.8826 -0.00000
311 2.9011 -0.00000
312 2.9150 -0.00000
313 2.9407 -0.00000
314 2.9743 -0.00000
315 3.0142 -0.00000
316 3.0514 -0.00000
317 3.0695 -0.00000
318 3.0829 -0.00000
319 3.0863 -0.00000
320 3.1212 -0.00000
321 3.1363 -0.00000
322 3.1628 -0.00000
323 3.1711 -0.00000
324 3.2162 -0.00000
325 3.2289 -0.00000
326 3.2441 -0.00000
327 3.2674 -0.00000
328 3.2945 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.001 -0.001 -0.004 0.002 -0.001
26.561 37.067 -0.003 0.001 -0.001 -0.005 0.002 -0.002
-0.002 -0.003 4.269 -0.000 0.000 7.960 -0.001 0.000
0.001 0.001 -0.000 4.270 0.000 -0.001 7.962 0.000
-0.001 -0.001 0.000 0.000 4.270 0.000 0.000 7.961
-0.004 -0.005 7.960 -0.001 0.000 14.852 -0.001 0.000
0.002 0.002 -0.001 7.962 0.000 -0.001 14.855 0.000
-0.001 -0.002 0.000 0.000 7.961 0.000 0.000 14.854
total augmentation occupancy for first ion, spin component: 1
5.799 -2.227 0.027 -0.000 0.062 -0.004 -0.007 -0.020
-2.227 0.993 0.009 -0.015 -0.039 -0.008 0.011 0.010
0.027 0.009 3.279 -0.110 -0.021 -0.791 0.034 0.003
-0.000 -0.015 -0.110 3.148 -0.016 0.034 -0.770 0.003
0.062 -0.039 -0.021 -0.016 3.117 0.003 0.003 -0.752
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-0.020 0.010 0.003 0.003 -0.752 -0.000 -0.001 0.190
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1163: real time 0.1239
FORLOC: cpu time 0.2396: real time 0.2396
FORNL : cpu time 0.4171: real time 0.4195
STRESS: cpu time 1.2827: real time 1.2870
FORCOR: cpu time 0.4580: real time 0.4578
FORHAR: cpu time 0.2788: real time 0.2788
MIXING: cpu time 0.0095: real time 0.0095
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37483.30705 38805.48051-47979.03798 -7.99307 -115.39134 83.71851
Hartree 41080.35638 41709.16514-39863.60164 -7.60114 -66.91170 17.84409
E(xc) -1670.14438 -1671.62732 -1670.49894 -0.02989 -0.07786 -0.43241
Local -85112.84636-87158.10241 81291.15579 15.62260 183.13352 -110.95240
n-local 5045.82958 5147.85181 5019.49277 0.42527 -4.54518 16.00230
augment -575.38408 -593.66027 -577.58203 -0.05209 0.94325 -1.62882
Kinetic 3598.20692 3680.94934 3649.44315 0.43836 5.55060 -5.68853
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.0231185 43.7085861 -6.9771103 0.8100334 2.7012931 -1.1372614
in kB -8.7952517 14.2258938 -2.2708497 0.2636427 0.8791936 -0.3701460
external PRESSURE = 1.0532642 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.676E+01 0.432E+01 0.159E+03 0.689E+01 -.430E+01 -.159E+03 -.285E+00 -.315E-01 0.540E-01 -.538E-03 -.109E-02 -.396E-02
-.214E+00 0.250E+01 0.245E+03 0.159E+00 -.234E+01 -.245E+03 0.196E-01 -.163E+00 0.713E+00 0.437E-02 -.200E-02 -.216E-02
-.107E+03 0.302E+02 -.291E+03 0.107E+03 -.303E+02 0.291E+03 -.354E+00 0.467E-01 -.281E+00 -.277E-03 -.132E-02 -.152E-02
0.740E+00 0.817E+01 0.383E+01 -.457E+00 -.105E+02 -.409E+01 -.280E+00 0.219E+01 0.501E+00 0.183E-02 -.338E-03 0.586E-03
-.159E+02 0.302E+01 0.664E+02 0.155E+02 -.336E+01 -.672E+02 0.106E+01 0.416E+00 0.916E+00 0.415E-03 0.128E-03 -.408E-02
0.187E-01 0.152E+01 0.318E+03 0.184E+00 -.153E+01 -.320E+03 -.141E+00 -.218E-02 0.170E+01 0.463E-02 0.145E-03 0.463E-03
-.531E+02 0.294E+02 -.349E+03 0.543E+02 -.301E+02 0.349E+03 -.118E+01 0.647E+00 -.252E-01 0.218E-02 0.219E-03 -.826E-03
-.441E+00 -.642E+02 -.145E+03 0.342E+00 0.654E+02 0.144E+03 0.899E-01 -.123E+01 0.142E+01 0.151E-02 0.872E-04 -.850E-03
-.890E+01 -.568E+01 0.161E+03 0.906E+01 0.574E+01 -.160E+03 -.384E-02 -.696E-01 -.266E+00 0.699E-03 -.520E-03 -.296E-02
-.163E+00 -.300E+01 0.246E+03 0.183E+00 0.304E+01 -.247E+03 0.881E-02 -.426E-01 0.890E+00 0.497E-02 -.202E-02 -.936E-03
-.331E+02 -.320E+02 -.255E+03 0.336E+02 0.332E+02 0.254E+03 -.536E+00 -.115E+01 0.112E+01 -.278E-02 -.371E-03 0.437E-03
0.295E+00 -.422E+02 0.558E+02 -.351E+00 0.424E+02 -.561E+02 0.528E-01 -.181E+00 0.316E+00 0.243E-02 0.456E-03 -.136E-02
-.214E+02 0.343E+01 0.799E+02 0.217E+02 -.298E+01 -.809E+02 0.144E+00 -.430E+00 0.806E+00 -.524E-04 -.386E-03 -.381E-02
-.175E+00 -.440E-01 0.319E+03 0.177E+00 0.541E-01 -.322E+03 -.229E-02 -.376E-01 0.221E+01 0.466E-02 -.208E-02 0.516E-03
-.637E+02 -.342E+02 -.387E+03 0.647E+02 0.340E+02 0.388E+03 -.965E+00 0.298E+00 -.130E+01 -.123E-02 0.182E-02 -.122E-02
-.553E+01 0.233E+01 -.482E+03 0.534E+01 0.923E-01 0.474E+03 0.178E+00 -.236E+01 0.735E+01 0.191E-02 0.592E-03 0.154E-03
-----------------------------------------------------------------------------------------------
0.151E+02 0.416E+01 -.700E+02 0.298E-12 0.958E-13 0.853E-12 -.151E+02 -.417E+01 0.700E+02 -.569E-03 0.115E-01 -.695E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.93434 1.96495 12.51333 0.066585 0.063543 -0.046856
2.88020 1.92013 8.39306 -0.111231 -0.005472 0.023628
0.96007 1.92013 7.02047 -0.005012 0.004659 -0.112921
2.88068 1.86917 13.86471 -0.033392 -0.160730 0.043879
0.95781 -0.02588 11.17481 0.014966 -0.002915 0.042045
2.88020 0.00000 9.74976 -0.357548 -0.037279 -0.032988
0.96007 0.00000 5.64686 0.041682 -0.007896 0.103685
2.26736 -0.05695 15.08156 -0.035023 0.047189 0.211125
0.93498 5.70952 12.59900 0.027961 0.002345 -0.002773
2.88020 5.76040 8.39306 -0.041416 -0.029536 0.058016
0.96007 5.76040 7.02047 -0.014119 -0.030874 0.022690
2.95226 5.71470 13.89503 -0.021738 -0.080288 -0.043149
0.95832 3.85389 11.12573 0.008307 0.024827 -0.056674
2.88020 3.84027 9.74976 -0.056650 -0.009689 0.012402
0.96007 3.84027 5.64686 0.049020 0.000374 0.051883
4.00593 3.77684 14.63426 -0.044013 -0.069634 0.023077
0.96151 9.53157 12.60588 0.043111 0.005720 0.001779
2.88020 9.60067 8.39306 -0.010817 0.023402 0.068534
0.96007 9.60067 7.02047 -0.043217 0.045007 0.072086
2.97877 9.56270 13.88166 -0.018508 0.000299 -0.022810
0.95113 7.62292 11.19497 0.007835 0.018534 0.005858
2.88020 7.68054 9.74976 -0.338832 -0.029030 0.065593
0.96007 7.68054 5.64686 0.011369 -0.009811 -0.105558
4.04739 7.62634 14.59908 0.028453 0.017317 0.004698
0.97510 13.30842 12.47367 -0.038501 -0.005302 0.029258
2.88020 13.44094 8.39306 -0.141046 0.018075 0.050340
0.96007 13.44094 7.02047 -0.041185 0.057534 -0.085417
2.88964 13.39881 13.86339 0.023380 0.089797 0.025836
0.94988 11.41418 11.12997 -0.003879 -0.026588 -0.014785
2.88020 11.52081 9.74976 -0.075926 -0.156086 -0.024041
0.96007 11.52081 5.64686 0.034765 -0.010693 0.023074
4.00170 11.48840 14.68000 -0.027433 0.149743 -0.059275
4.82589 1.82069 12.47850 0.002581 -0.007954 0.004136
6.72047 1.92013 8.39306 0.119149 0.004162 0.011306
4.80034 1.92013 7.02047 0.028476 0.003509 -0.017407
6.72199 1.98703 13.87991 -0.068176 -0.001481 -0.002911
4.79975 -0.01563 11.05790 -0.010091 0.010604 -0.038741
6.72047 0.00000 9.74976 0.316570 -0.044910 0.009813
4.80034 0.00000 5.64686 0.001864 -0.008800 0.006304
7.65672 -0.04826 14.59428 0.018235 0.000922 0.030307
4.85330 5.73305 12.38808 0.019592 -0.005349 0.004920
6.72047 5.76040 8.39306 0.047153 -0.005158 0.021523
4.80034 5.76040 7.02047 -0.020346 -0.003723 -0.066358
6.63422 5.71927 13.93728 -0.001979 -0.002107 0.013397
4.80024 3.76590 11.11093 -0.007519 0.003194 0.005572
6.72047 3.84027 9.74976 0.018460 -0.022407 0.016660
4.80034 3.84027 5.64686 0.006361 0.010809 0.007968
6.23884 3.81566 15.33968 -0.079857 -0.019178 -0.055861
4.84787 9.60876 12.36684 0.046307 0.015076 0.000280
6.72047 9.60067 8.39306 0.007956 -0.020706 0.035202
4.80034 9.60067 7.02047 -0.019033 0.002340 -0.038071
6.60118 9.58456 13.93854 0.020301 0.010526 0.013058
4.80499 7.66988 11.06817 0.001641 -0.024956 -0.025288
6.72047 7.68054 9.74976 0.358773 0.039685 0.024124
4.80034 7.68054 5.64686 0.055085 -0.006810 0.112103
6.25594 7.65060 15.28663 -0.035799 -0.029831 -0.012260
4.82397 13.50799 12.47444 0.003416 0.013961 0.037351
6.72047 13.44094 8.39306 0.144864 -0.004953 0.019569
4.80034 13.44094 7.02047 0.028530 -0.008577 0.007862
6.69712 13.29380 13.89681 -0.042766 0.007259 -0.039001
4.80140 11.57715 11.10835 -0.002127 -0.012390 -0.001476
6.72047 11.52081 9.74976 0.091419 -0.118176 0.020240
4.80034 11.52081 5.64686 0.000741 -0.028435 -0.021199
6.24028 11.47316 15.37498 -0.080648 0.019400 -0.048776
8.65680 1.98397 12.49650 -0.044813 0.014074 -0.077856
10.56074 1.92013 8.39306 -0.154221 -0.007971 -0.038363
8.64061 1.92013 7.02047 -0.051943 0.013477 -0.099542
10.46555 1.68699 13.97630 0.076225 0.050115 -0.038495
8.64063 -0.02116 11.18158 -0.008306 -0.015366 0.029959
10.56074 0.00000 9.74976 -0.456970 -0.010152 -0.014801
8.64061 0.00000 5.64686 0.026563 -0.005489 0.072678
9.86101 -0.12793 15.37269 0.016314 0.056539 -0.008240
8.61312 5.73765 12.58963 -0.018967 -0.026257 -0.025231
10.56074 5.76040 8.39306 0.072565 -0.039482 0.021351
8.64061 5.76040 7.02047 0.034250 -0.018012 0.029713
10.68323 5.63973 13.74866 -0.006276 0.001526 0.004465
8.64641 3.88044 11.11981 0.001789 -0.028537 0.009449
10.56074 3.84027 9.74976 -0.084230 -0.122573 -0.029720
8.64061 3.84027 5.64686 -0.004750 -0.020939 0.031957
11.56853 3.64488 14.58445 -0.021497 -0.025270 0.047925
8.60658 9.55049 12.63507 -0.022534 -0.005021 -0.028187
10.56074 9.60067 8.39306 0.190486 -0.015551 0.053344
8.64061 9.60067 7.02047 0.012539 0.041960 0.074028
10.47652 9.45979 14.20100 -0.005550 0.015315 0.011644
8.64126 7.65794 11.19863 0.004454 -0.026344 -0.003286
10.56074 7.68054 9.74976 -0.653577 0.081667 0.162669
8.64061 7.68054 5.64686 -0.015621 -0.016087 -0.091031
11.27776 7.45691 15.21919 -0.017304 -0.036032 0.020957
8.63234 13.32378 12.49474 0.029924 -0.011181 0.004127
10.56074 13.44094 8.39306 -0.157268 -0.001610 -0.064571
8.64061 13.44094 7.02047 -0.039752 0.080801 -0.084702
10.52044 13.45868 13.92278 0.059420 0.035640 0.015488
8.65232 11.42508 11.14172 0.015487 0.011301 0.018173
10.56074 11.52081 9.74976 -0.488456 -0.005452 -0.165217
8.64061 11.52081 5.64686 0.007549 -0.010677 0.031583
11.23237 11.51182 15.19207 0.003761 -0.007663 -0.044590
12.45046 1.76855 12.60668 -0.004496 0.081795 -0.081211
14.40101 1.92013 8.39306 0.138046 0.038576 -0.060027
12.48088 1.92013 7.02047 0.050132 -0.009462 0.049359
14.38277 1.93232 13.94591 0.076149 -0.022784 0.012296
12.47590 0.08843 11.03610 0.017857 0.011263 0.001823
14.40101 0.00000 9.74976 0.399051 0.035553 0.044219
12.48088 0.00000 5.64686 -0.004182 -0.002579 -0.049189
0.00072 -0.07243 14.66639 0.039092 0.088851 -0.013807
12.51398 5.47473 12.26255 0.001988 0.197246 0.044942
14.40101 5.76040 8.39306 -0.073156 -0.017342 0.011187
12.48088 5.76040 7.02047 -0.020435 0.016841 -0.015846
14.26210 5.52389 13.84777 0.016675 -0.000717 -0.001973
12.47852 3.56118 11.07655 -0.005141 -0.110132 -0.046662
14.40101 3.84027 9.74976 0.067993 -0.207936 -0.008263
12.48088 3.84027 5.64686 -0.037371 0.013410 -0.039644
13.78870 3.74498 15.37096 0.052032 -0.024595 0.070719
12.52842 8.07209 13.22383 -0.047354 0.045138 -0.169015
14.40101 9.60067 8.39306 -0.156333 -0.016528 0.051275
12.48088 9.60067 7.02047 -0.031152 0.000445 -0.022612
14.50676 9.45374 14.22664 0.007534 0.015818 0.011426
12.48781 7.40118 10.99170 0.004491 -0.092467 0.237450
14.40101 7.68054 9.74976 0.647377 0.082780 0.090523
12.48088 7.68054 5.64686 0.066319 -0.008591 0.074932
13.74506 7.43357 15.20671 0.036205 0.023198 0.036297
12.46452 13.75191 12.56590 -0.007761 -0.021658 -0.028645
14.40101 13.44094 8.39306 0.150909 -0.011212 -0.098964
12.48088 13.44094 7.02047 0.033583 0.000082 0.078049
14.40274 13.30729 13.86804 -0.014012 0.106261 0.039553
12.47968 12.05566 10.90993 -0.000427 0.064928 -0.051615
14.40101 11.52081 9.74976 0.427610 0.015624 -0.208066
12.48088 11.52081 5.64686 0.004413 -0.029695 -0.061309
13.70405 11.47049 15.27634 0.009128 0.066654 -0.040633
12.49951 10.67925 12.95380 -0.011139 0.062396 -0.048830
-----------------------------------------------------------------------------------
total drift: 0.037426 0.006422 0.011793
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7779635982 eV
energy without entropy= -640.7971967705 energy(sigma->0) = -640.78437466
d Force = 0.9491466E-02[-0.401E-03, 0.194E-01] d Energy = 0.9353488E-02 0.138E-03
d Force =-0.1860830E+01[-0.180E+01,-0.192E+01] d Ewald =-0.1861073E+01 0.243E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2502: real time 0.2502
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1952: real time 0.1951
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4492: real time 0.4551
LOOP+: cpu time 26.7660: real time 26.9484
----------------------------------------- Iteration 80( 1) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.2956: real time 2.3091
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1233
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6659: real time 2.6864
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.7805002E-02 (-0.1023539E-01)
number of electron 525.9999753 magnetization
augmentation part -22.6638440 magnetization
free energy = -0.640785777263E+03 energy without entropy= -0.640804009577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6026: real time 2.6156
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1160: real time 0.1234
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9725: real time 2.9927
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2645371E-03 (-0.4868928E-03)
number of electron 525.9999753 magnetization
augmentation part -22.6638527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9027
0.9027
free energy = -0.640786041800E+03 energy without entropy= -0.640805953119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2184
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6218: real time 2.6352
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1237
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 2.9932: real time 3.0140
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1305215E-04 (-0.7645492E-04)
number of electron 525.9999753 magnetization
augmentation part -22.6640411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7886
0.9814 0.5958
free energy = -0.640786054852E+03 energy without entropy= -0.640804486350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 4) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6406: real time 2.6539
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1241
MIXING: cpu time 0.0077: real time 0.0077
--------------------------------------------
LOOP: cpu time 3.0117: real time 3.0329
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.2896274E-04 (-0.3978176E-04)
number of electron 525.9999753 magnetization
augmentation part -22.6641003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8637
1.1255 1.1255 0.3401
free energy = -0.640786025889E+03 energy without entropy= -0.640805019685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 5) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.2647: real time 2.2792
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1238
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 2.6360: real time 2.6581
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.7680312E-05 (-0.1422754E-04)
number of electron 525.9999753 magnetization
augmentation part -22.6640588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9563
1.7801 1.1575 0.5884 0.2993
free energy = -0.640786018209E+03 energy without entropy= -0.640805343944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 6) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2175
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.9220: real time 1.9361
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.1688: real time 2.1829
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.3729576E-05 (-0.3684333E-05)
number of electron 525.9999753 magnetization
augmentation part -22.6640588 magnetization
free energy = -0.640786014479E+03 energy without entropy= -0.640804967003E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5586 2 -88.2950 3 -88.0014 4 -88.6161 5 -88.5801
6 -88.2838 7 -88.3726 8 -88.3829 9 -88.8089 10 -88.2904
11 -88.0041 12 -88.7143 13 -88.3606 14 -88.2928 15 -88.3544
16 -89.0571 17 -89.0455 18 -88.2963 19 -88.0233 20 -88.7317
21 -88.6631 22 -88.3589 23 -88.3078 24 -89.1395 25 -88.6354
26 -88.3118 27 -88.0107 28 -88.6240 29 -88.4982 30 -88.3515
31 -88.3515 32 -89.1024 33 -88.4711 34 -88.2656 35 -88.0193
36 -88.4941 37 -88.1858 38 -88.2997 39 -88.3251 40 -88.9381
41 -88.5013 42 -88.2931 43 -88.0252 44 -88.4999 45 -88.3697
46 -88.2809 47 -88.3332 48 -88.2042 49 -88.4770 50 -88.2863
51 -88.0276 52 -88.5153 53 -88.2536 54 -88.3139 55 -88.4129
56 -88.1121 57 -88.4588 58 -88.2797 59 -88.0317 60 -88.5015
61 -88.3713 62 -88.3296 63 -88.3520 64 -88.2115 65 -88.4941
66 -88.2966 67 -87.9811 68 -88.6160 69 -88.5710 70 -88.3315
71 -88.3471 72 -88.2153 73 -88.6435 74 -88.3322 75 -88.0045
76 -88.7318 77 -88.3660 78 -88.3269 79 -88.3351 80 -88.9872
81 -88.8419 82 -88.3749 83 -88.0322 84 -89.4514 85 -88.5698
86 -88.4547 87 -88.3184 88 -89.0632 89 -88.5516 90 -88.3314
91 -87.9997 92 -88.7185 93 -88.4669 94 -88.4492 95 -88.3676
96 -88.9855 97 -88.5164 98 -88.2802 99 -88.0146 100 -88.5509
101 -88.2425 102 -88.3429 103 -88.3247 104 -88.8801 105 -88.3060
106 -88.3518 107 -88.0172 108 -88.7231 109 -88.3449 110 -88.3262
111 -88.3408 112 -88.1839 113 -89.3791 114 -88.3821 115 -88.0279
116 -89.4634 117 -88.5338 118 -88.4474 119 -88.3847 120 -89.0013
121 -88.6097 122 -88.3197 123 -88.0309 124 -88.7850 125 -88.8092
126 -88.4641 127 -88.3292 128 -89.0377 129-106.5682
E-fermi : 0.6352 XC(G=0): -5.7641 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0507 2.00000
2 -21.0303 2.00000
3 -21.0244 2.00000
4 -20.9951 2.00000
5 -20.9876 2.00000
6 -11.7548 2.00000
7 -11.0498 2.00000
8 -10.8814 2.00000
9 -10.7708 2.00000
10 -10.4946 2.00000
11 -10.4809 2.00000
12 -10.4063 2.00000
13 -10.3158 2.00000
14 -10.0475 2.00000
15 -10.0203 2.00000
16 -9.9994 2.00000
17 -9.9481 2.00000
18 -9.8796 2.00000
19 -9.7539 2.00000
20 -9.5787 2.00000
21 -9.5595 2.00000
22 -9.4118 2.00000
23 -9.3703 2.00000
24 -9.3425 2.00000
25 -9.3077 2.00000
26 -9.2142 2.00000
27 -9.1856 2.00000
28 -9.0103 2.00000
29 -9.0043 2.00000
30 -8.9899 2.00000
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32 -8.8926 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1161: real time 0.1241
FORLOC: cpu time 0.2401: real time 0.2400
FORNL : cpu time 0.4148: real time 0.4173
STRESS: cpu time 1.2806: real time 1.2851
FORCOR: cpu time 0.4576: real time 0.4576
FORHAR: cpu time 0.2787: real time 0.2786
MIXING: cpu time 0.0086: real time 0.0086
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37483.20908 38805.04088-47978.86125 -7.85385 -115.82753 83.94691
Hartree 41080.51146 41708.95881-39863.91466 -7.48138 -66.99585 17.98418
E(xc) -1670.13389 -1671.61351 -1670.48896 -0.02974 -0.07360 -0.43372
Local -85112.89869-87157.43232 81291.36306 15.36012 183.66996 -111.36036
n-local 5045.79330 5147.77648 5019.54178 0.41861 -4.64763 16.03651
augment -575.39449 -593.67096 -577.59253 -0.05140 0.94598 -1.63487
Kinetic 3598.21888 3680.89358 3649.31515 0.45001 5.62402 -5.68360
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.0425649 43.6047398 -6.9856493 0.8123727 2.6953420 -1.1449492
in kB -8.8015809 14.1920948 -2.2736289 0.2644041 0.8772567 -0.3726482
external PRESSURE = 1.0389617 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
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length of vectors
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-----------------------------------------------------------------------------------------------
0.151E+02 0.423E+01 -.695E+02 -.249E-12 0.160E-12 0.153E-11 -.151E+02 -.424E+01 0.696E+02 -.127E-02 0.778E-02 -.167E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.93628 1.96658 12.51265 0.060905 0.049804 -0.047053
2.88020 1.92013 8.39306 -0.112674 -0.005674 0.022717
0.96007 1.92013 7.02047 -0.004166 0.004990 -0.113408
2.88072 1.86346 13.86628 -0.034510 -0.145560 0.037709
0.95871 -0.02663 11.17453 0.006228 -0.001267 0.054393
2.88020 0.00000 9.74976 -0.350909 -0.039268 -0.036175
0.96007 0.00000 5.64686 0.040728 -0.008090 0.104126
2.27127 -0.05747 15.09372 -0.025718 0.039586 0.214230
0.93544 5.70854 12.59822 0.025066 0.004898 0.002910
2.88020 5.76040 8.39306 -0.040950 -0.029626 0.057005
0.96007 5.76040 7.02047 -0.013957 -0.030610 0.023167
2.95256 5.71248 13.89481 -0.016765 -0.073979 -0.042749
0.95835 3.85400 11.12411 0.011176 0.024748 -0.048526
2.88020 3.84027 9.74976 -0.050742 -0.008894 0.008094
0.96007 3.84027 5.64686 0.048244 -0.000021 0.051772
4.00451 3.77306 14.63408 -0.048117 -0.067606 0.018345
0.96242 9.53095 12.60617 0.038191 0.002897 0.000987
2.88020 9.60067 8.39306 -0.010430 0.023175 0.068108
0.96007 9.60067 7.02047 -0.043355 0.045160 0.072831
2.97927 9.56250 13.88204 -0.011758 0.006207 -0.025425
0.95157 7.62234 11.19485 0.004496 0.020412 0.007126
2.88020 7.68054 9.74976 -0.336623 -0.029840 0.064868
0.96007 7.68054 5.64686 0.011960 -0.010053 -0.106380
4.04764 7.62560 14.59906 0.018517 0.009357 0.000723
0.97483 13.30604 12.47440 -0.029451 0.005393 0.024289
2.88020 13.44094 8.39306 -0.141552 0.018506 0.049512
0.96007 13.44094 7.02047 -0.040499 0.058241 -0.085711
2.89012 13.40236 13.86451 0.009853 0.087757 0.021552
0.94954 11.41297 11.12903 0.000864 -0.024138 -0.004903
2.88020 11.52081 9.74976 -0.073300 -0.156421 -0.023869
0.96007 11.52081 5.64686 0.033976 -0.010783 0.022718
4.00107 11.49064 14.67839 -0.031976 0.140555 -0.060037
4.82525 1.82048 12.47856 0.002327 -0.011160 0.005502
6.72047 1.92013 8.39306 0.119492 0.004065 0.011230
4.80034 1.92013 7.02047 0.028729 0.002846 -0.018487
6.72136 1.98596 13.87931 -0.061713 -0.002636 0.002562
4.79983 -0.01561 11.05763 -0.011728 0.008397 -0.038078
6.72047 0.00000 9.74976 0.317855 -0.046095 0.009271
4.80034 0.00000 5.64686 0.001688 -0.008985 0.007365
7.65669 -0.04947 14.59500 0.016265 0.006124 0.025033
4.85421 5.73290 12.38829 0.010405 -0.006630 0.005123
6.72047 5.76040 8.39306 0.047427 -0.005280 0.022033
4.80034 5.76040 7.02047 -0.020450 -0.002735 -0.066649
6.63451 5.71892 13.93704 -0.002731 -0.007002 0.016742
4.79993 3.76577 11.11154 -0.004399 0.003529 0.000541
6.72047 3.84027 9.74976 0.014285 -0.023840 0.017010
4.80034 3.84027 5.64686 0.005425 0.010732 0.009281
6.23695 3.81497 15.33831 -0.073899 -0.021909 -0.055775
4.84898 9.60846 12.36666 0.038433 0.011729 0.003390
6.72047 9.60067 8.39306 0.008389 -0.020628 0.036292
4.80034 9.60067 7.02047 -0.018996 0.001790 -0.037925
6.60147 9.58404 13.93907 0.020598 0.011387 0.011239
4.80491 7.66915 11.06813 0.004877 -0.019093 -0.025661
6.72047 7.68054 9.74976 0.359606 0.038631 0.025536
4.80034 7.68054 5.64686 0.054675 -0.006804 0.110945
6.25562 7.64954 15.28617 -0.030270 -0.025298 -0.008606
4.82362 13.50790 12.47448 0.003657 0.018229 0.033898
6.72047 13.44094 8.39306 0.144425 -0.004694 0.019178
4.80034 13.44094 7.02047 0.028522 -0.007944 0.006767
6.69674 13.29318 13.89612 -0.036729 0.006599 -0.035843
4.80155 11.57706 11.10858 -0.003821 -0.013400 -0.002723
6.72047 11.52081 9.74976 0.095478 -0.117497 0.021812
4.80034 11.52081 5.64686 0.000018 -0.028424 -0.020320
6.23849 11.47320 15.37429 -0.075615 0.018558 -0.049608
8.65599 1.98384 12.49584 -0.039036 0.005169 -0.073176
10.56074 1.92013 8.39306 -0.154297 -0.008142 -0.038983
8.64061 1.92013 7.02047 -0.052312 0.014122 -0.100958
10.46599 1.68599 13.97502 0.066440 0.048775 -0.036104
8.64058 -0.02234 11.18170 -0.008945 -0.009476 0.028843
10.56074 0.00000 9.74976 -0.455349 -0.011776 -0.011845
8.64061 0.00000 5.64686 0.026628 -0.005684 0.074128
9.86120 -0.12852 15.37300 0.020859 0.060590 -0.010338
8.61239 5.73686 12.58892 -0.011121 -0.027351 -0.021482
10.56074 5.76040 8.39306 0.072520 -0.039472 0.021407
8.64061 5.76040 7.02047 0.034139 -0.018025 0.029600
10.68282 5.63840 13.74802 -0.005131 0.001961 0.006884
8.64663 3.87983 11.11930 -0.002704 -0.025911 0.010129
10.56074 3.84027 9.74976 -0.085571 -0.123031 -0.036152
8.64061 3.84027 5.64686 -0.003865 -0.021422 0.032719
11.56828 3.64358 14.58479 -0.013010 -0.023111 0.048316
8.60633 9.54960 12.63439 -0.021701 -0.000325 -0.022106
10.56074 9.60067 8.39306 0.191196 -0.015574 0.053696
8.64061 9.60067 7.02047 0.012308 0.042046 0.074637
10.47545 9.45788 14.20135 0.004609 0.018813 0.008297
8.64159 7.65726 11.19886 -0.000361 -0.026133 -0.011620
10.56074 7.68054 9.74976 -0.640225 0.077172 0.172619
8.64061 7.68054 5.64686 -0.015898 -0.016126 -0.091491
11.27807 7.45508 15.21945 -0.021834 -0.033719 0.015639
8.63322 13.32285 12.49529 0.024096 -0.006726 0.003292
10.56074 13.44094 8.39306 -0.157188 -0.000712 -0.065361
8.64061 13.44094 7.02047 -0.039899 0.080537 -0.085440
10.52108 13.45872 13.92264 0.057539 0.026805 0.022685
8.65316 11.42502 11.14174 0.005550 0.005726 0.018319
10.56074 11.52081 9.74976 -0.489796 -0.007568 -0.171687
8.64061 11.52081 5.64686 0.008153 -0.010446 0.031341
11.23194 11.51025 15.19198 0.010898 -0.004240 -0.049932
12.45042 1.76860 12.60525 0.005925 0.077628 -0.067726
14.40101 1.92013 8.39306 0.138639 0.038008 -0.060557
12.48088 1.92013 7.02047 0.050008 -0.009965 0.048849
14.38361 1.93125 13.94482 0.069342 -0.005061 0.009488
12.47589 0.08718 11.03681 0.017954 0.009726 -0.006270
14.40101 0.00000 9.74976 0.398903 0.034936 0.048461
12.48088 0.00000 5.64686 -0.003465 -0.002675 -0.049342
0.00825 -0.07262 14.65573 0.025300 0.089444 -0.000315
12.51440 5.47567 12.26294 -0.003637 0.133274 0.037991
14.40101 5.76040 8.39306 -0.073311 -0.017520 0.011175
12.48088 5.76040 7.02047 -0.020445 0.017422 -0.015729
14.26202 5.52192 13.84732 0.022860 0.005538 0.008306
12.47827 3.55957 11.07510 -0.001897 -0.073552 -0.027163
14.40101 3.84027 9.74976 0.064486 -0.209884 -0.015850
12.48088 3.84027 5.64686 -0.036716 0.013325 -0.039048
13.78933 3.74444 15.37351 0.049089 -0.036097 0.055843
12.52740 8.07144 13.22293 -0.039830 0.052222 -0.128195
14.40101 9.60067 8.39306 -0.157621 -0.016597 0.051704
12.48088 9.60067 7.02047 -0.030886 0.000344 -0.022237
14.50713 9.45314 14.22714 0.004656 0.007098 0.005921
12.48814 7.39912 10.99442 0.000040 -0.064955 0.179526
14.40101 7.68054 9.74976 0.640393 0.080339 0.099660
12.48088 7.68054 5.64686 0.065464 -0.008498 0.073741
13.74489 7.43212 15.20803 0.037663 0.026601 0.017820
12.46462 13.74980 12.56562 -0.007922 -0.011025 -0.029765
14.40101 13.44094 8.39306 0.151561 -0.010574 -0.099365
12.48088 13.44094 7.02047 0.033258 0.000257 0.077735
14.40191 13.30745 13.86861 -0.008199 0.094894 0.033827
12.47963 12.05559 10.90843 0.000586 0.061305 -0.040290
14.40101 11.52081 9.74976 0.427657 0.013439 -0.215798
12.48088 11.52081 5.64686 0.005275 -0.029608 -0.060971
13.70520 11.46948 15.27647 -0.003062 0.068908 -0.041914
12.49960 10.67836 12.95272 -0.013742 0.062140 -0.039411
-----------------------------------------------------------------------------------
total drift: 0.039606 -0.001110 0.007997
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7860144795 eV
energy without entropy= -640.8049670033 energy(sigma->0) = -640.79233199
d Force = 0.8072268E-02[ 0.746E-02, 0.868E-02] d Energy = 0.8050881E-02 0.214E-04
d Force = 0.3608821E+00[ 0.366E+00, 0.355E+00] d Ewald = 0.3608845E+00-0.237E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2499: real time 0.2499
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.008051 1 .order -0.008072 -0.008684 -0.007460
(g-gl).g = 0.188E-01 g.g = 0.224E-01 gl.gl = 0.300E-01
g(Force) = 0.224E-01 g(Stress)= 0.000E+00 ortho = 0.401E-03
gamma = 0.62623
trial = 0.38326
opt step = 1.53306 (harmonic = 2.71906) maximal distance =0.04863515
next E = -640.808769 (d E = -0.03081)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1954: real time 0.1953
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4451: real time 0.4509
LOOP+: cpu time 20.1937: real time 20.3330
----------------------------------------- Iteration 81( 1) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3248: real time 2.3394
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1244
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6950: real time 2.7180
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1381496E-01 (-0.9205544E-01)
number of electron 525.9999768 magnetization
augmentation part -22.6639096 magnetization
free energy = -0.640799833173E+03 energy without entropy= -0.640816529146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2172
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6177: real time 2.6312
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1161: real time 0.1228
MIXING: cpu time 0.0068: real time 0.0068
--------------------------------------------
LOOP: cpu time 2.9874: real time 3.0074
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2622948E-02 (-0.4381602E-02)
number of electron 525.9999767 magnetization
augmentation part -22.6643556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9233
0.9233
free energy = -0.640802456120E+03 energy without entropy= -0.640822716167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5898: real time 2.6031
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1239
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 2.9603: real time 2.9811
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1682970E-04 (-0.4246829E-03)
number of electron 525.9999768 magnetization
augmentation part -22.6650781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9084
0.9084 0.9084
free energy = -0.640802439290E+03 energy without entropy= -0.640819447105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2172
SETDIJ: cpu time 0.0289: real time 0.0289
EDDAV: cpu time 2.6268: real time 2.6414
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1239
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 2.9979: real time 3.0198
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.8139466E-04 (-0.1170179E-03)
number of electron 525.9999768 magnetization
augmentation part -22.6648992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0525
1.3252 1.3252 0.5072
free energy = -0.640802357896E+03 energy without entropy= -0.640821440772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 5) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2170
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7339: real time 2.7476
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1233
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.1044: real time 3.1251
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.4427970E-04 (-0.8261127E-04)
number of electron 525.9999768 magnetization
augmentation part -22.6649751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0386
1.8822 1.1884 0.6881 0.3959
free energy = -0.640802402176E+03 energy without entropy= -0.640821049342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 6) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6949: real time 2.7085
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1161: real time 0.1236
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 3.0663: real time 3.0874
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.4613310E-04 (-0.5403172E-04)
number of electron 525.9999768 magnetization
augmentation part -22.6650846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0819
2.4182 1.0982 1.0982 0.4894 0.3057
free energy = -0.640802356042E+03 energy without entropy= -0.640820579343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 7) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.4774: real time 2.4909
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1159: real time 0.1235
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 2.8490: real time 2.8700
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3243404E-06 (-0.1370158E-04)
number of electron 525.9999768 magnetization
augmentation part -22.6651290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0122
2.5199 1.1277 1.1277 0.5823 0.4193 0.2965
free energy = -0.640802355718E+03 energy without entropy= -0.640820747424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 8) ---------------------------------------
POTLOK: cpu time 0.2169: real time 0.2169
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 1.9237: real time 1.9369
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 2.1700: real time 2.1833
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.7364775E-05 (-0.3544868E-05)
number of electron 525.9999768 magnetization
augmentation part -22.6651290 magnetization
free energy = -0.640802348353E+03 energy without entropy= -0.640820817288E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5548 2 -88.2978 3 -88.0036 4 -88.6065 5 -88.5873
6 -88.2847 7 -88.3755 8 -88.3497 9 -88.8062 10 -88.2912
11 -88.0064 12 -88.7118 13 -88.3631 14 -88.2932 15 -88.3569
16 -89.0460 17 -89.0433 18 -88.2980 19 -88.0258 20 -88.7295
21 -88.6604 22 -88.3582 23 -88.3092 24 -89.1413 25 -88.6374
26 -88.3139 27 -88.0130 28 -88.6166 29 -88.5042 30 -88.3543
31 -88.3540 32 -89.0938 33 -88.4690 34 -88.2668 35 -88.0230
36 -88.4923 37 -88.1838 38 -88.2993 39 -88.3277 40 -88.9402
41 -88.4968 42 -88.2935 43 -88.0265 44 -88.4980 45 -88.3705
46 -88.2817 47 -88.3373 48 -88.1978 49 -88.4745 50 -88.2871
51 -88.0292 52 -88.5146 53 -88.2509 54 -88.3124 55 -88.4125
56 -88.1102 57 -88.4575 58 -88.2805 59 -88.0345 60 -88.5015
61 -88.3730 62 -88.3311 63 -88.3559 64 -88.2056 65 -88.4931
66 -88.2988 67 -87.9833 68 -88.6155 69 -88.5704 70 -88.3323
71 -88.3502 72 -88.2142 73 -88.6448 74 -88.3342 75 -88.0066
76 -88.7315 77 -88.3675 78 -88.3280 79 -88.3378 80 -88.9890
81 -88.8417 82 -88.3783 83 -88.0342 84 -89.4503 85 -88.5688
86 -88.4588 87 -88.3205 88 -89.0610 89 -88.5515 90 -88.3333
91 -88.0015 92 -88.7173 93 -88.4694 94 -88.4510 95 -88.3697
96 -88.9849 97 -88.5163 98 -88.2827 99 -88.0170 100 -88.5438
101 -88.2448 102 -88.3462 103 -88.3254 104 -88.9082 105 -88.3032
106 -88.3542 107 -88.0196 108 -88.7208 109 -88.3488 110 -88.3286
111 -88.3439 112 -88.1910 113 -89.3771 114 -88.3849 115 -88.0301
116 -89.4617 117 -88.5305 118 -88.4504 119 -88.3862 120 -89.0004
121 -88.6113 122 -88.3224 123 -88.0332 124 -88.7810 125 -88.8131
126 -88.4662 127 -88.3319 128 -89.0411 129-106.5660
E-fermi : 0.6329 XC(G=0): -5.7635 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0478 2.00000
2 -21.0272 2.00000
3 -21.0208 2.00000
4 -20.9919 2.00000
5 -20.9843 2.00000
6 -11.7450 2.00000
7 -11.0478 2.00000
8 -10.8800 2.00000
9 -10.7672 2.00000
10 -10.4959 2.00000
11 -10.4806 2.00000
12 -10.4037 2.00000
13 -10.3144 2.00000
14 -10.0488 2.00000
15 -10.0213 2.00000
16 -9.9988 2.00000
17 -9.9474 2.00000
18 -9.8823 2.00000
19 -9.7532 2.00000
20 -9.5773 2.00000
21 -9.5596 2.00000
22 -9.4109 2.00000
23 -9.3693 2.00000
24 -9.3451 2.00000
25 -9.3105 2.00000
26 -9.2133 2.00000
27 -9.1854 2.00000
28 -9.0096 2.00000
29 -9.0056 2.00000
30 -8.9903 2.00000
31 -8.9171 2.00000
32 -8.8900 2.00000
33 -8.8544 2.00000
34 -8.8107 2.00000
35 -8.7749 2.00000
36 -8.7075 2.00000
37 -8.6508 2.00000
38 -8.6445 2.00000
39 -8.5919 2.00000
40 -8.5371 2.00000
41 -8.4728 2.00000
42 -8.4454 2.00000
43 -8.4399 2.00000
44 -8.4305 2.00000
45 -8.3620 2.00000
46 -8.3315 2.00000
47 -8.2758 2.00000
48 -8.2320 2.00000
49 -8.2212 2.00000
50 -8.2129 2.00000
51 -8.1477 2.00000
52 -8.0991 2.00000
53 -7.9168 2.00000
54 -7.9021 2.00000
55 -7.8143 2.00000
56 -7.8107 2.00000
57 -7.7376 2.00000
58 -7.6936 2.00000
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60 -7.4867 2.00000
61 -7.3311 2.00000
62 -7.2868 2.00000
63 -7.2434 2.00000
64 -7.2021 2.00000
65 -7.1108 2.00000
66 -7.0765 2.00000
67 -7.0384 2.00000
68 -6.9703 2.00000
69 -6.8473 2.00000
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71 -6.6308 2.00000
72 -6.6108 2.00000
73 -6.5847 2.00000
74 -6.4835 2.00000
75 -6.3881 2.00000
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79 -6.1667 2.00000
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82 -6.0340 2.00000
83 -5.9318 2.00000
84 -5.8951 2.00000
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87 -5.7439 2.00000
88 -5.7226 2.00000
89 -5.7137 2.00000
90 -5.7009 2.00000
91 -5.6809 2.00000
92 -5.6419 2.00000
93 -5.6140 2.00000
94 -5.5683 2.00000
95 -5.5464 2.00000
96 -5.5271 2.00000
97 -5.5089 2.00000
98 -5.4516 2.00000
99 -5.3839 2.00000
100 -5.2845 2.00000
101 -5.2501 2.00000
102 -5.2491 2.00000
103 -5.2345 2.00000
104 -5.0935 2.00000
105 -4.9915 2.00000
106 -4.9186 2.00000
107 -4.7724 2.00000
108 -4.6269 2.00000
109 -4.5344 2.00000
110 -4.5083 2.00000
111 -4.4924 2.00000
112 -4.3831 2.00000
113 -4.3813 2.00000
114 -4.3341 2.00000
115 -4.3288 2.00000
116 -4.2623 2.00000
117 -4.2200 2.00000
118 -4.1719 2.00000
119 -4.0233 2.00000
120 -3.9960 2.00000
121 -3.9123 2.00000
122 -3.8498 2.00000
123 -3.8107 2.00000
124 -3.6883 2.00000
125 -3.5420 2.00000
126 -3.4826 2.00000
127 -3.4377 2.00000
128 -3.3692 2.00000
129 -3.2830 2.00000
130 -3.2456 2.00000
131 -3.2346 2.00000
132 -3.2193 2.00000
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134 -3.1607 2.00000
135 -3.1318 2.00000
136 -3.1110 2.00000
137 -3.0651 2.00000
138 -3.0222 2.00000
139 -3.0117 2.00000
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141 -2.9835 2.00000
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143 -2.9417 2.00000
144 -2.9321 2.00000
145 -2.8806 2.00000
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147 -2.7971 2.00000
148 -2.7664 2.00000
149 -2.7390 2.00000
150 -2.6849 2.00000
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152 -2.6523 2.00000
153 -2.6369 2.00000
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155 -2.6028 2.00000
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158 -2.5380 2.00000
159 -2.4276 2.00000
160 -2.4243 2.00000
161 -2.4149 2.00000
162 -2.3816 2.00000
163 -2.3721 2.00000
164 -2.3453 2.00000
165 -2.3300 2.00000
166 -2.2800 2.00000
167 -2.2665 2.00000
168 -2.2337 2.00000
169 -2.2161 2.00000
170 -2.2057 2.00000
171 -2.1685 2.00000
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173 -2.1010 2.00000
174 -2.0859 2.00000
175 -2.0634 2.00000
176 -2.0520 2.00000
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212 -0.9928 2.00000
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232 -0.2186 2.00000
233 -0.2166 2.00000
234 -0.1400 2.00000
235 -0.1383 2.00000
236 -0.0867 2.00000
237 -0.0502 2.00002
238 -0.0102 2.00005
239 0.0385 2.00022
240 0.0434 2.00025
241 0.0577 2.00037
242 0.0698 2.00051
243 0.0947 2.00095
244 0.1119 2.00143
245 0.1428 2.00288
246 0.1532 2.00360
247 0.2076 2.01041
248 0.2131 2.01146
249 0.3658 2.06769
250 0.3712 2.06900
251 0.3760 2.06991
252 0.3913 2.07083
253 0.4064 2.06795
254 0.4288 2.05427
255 0.4869 1.93969
256 0.4887 1.93403
257 0.4962 1.90792
258 0.5039 1.87825
259 0.5153 1.82892
260 0.5228 1.79299
261 0.5548 1.60840
262 0.5569 1.59443
263 0.5668 1.52665
264 0.5711 1.49605
265 0.7556 0.14791
266 0.7897 0.02826
267 0.8621 -0.06881
268 0.9562 -0.04462
269 1.1473 -0.00167
270 1.2353 -0.00017
271 1.2977 -0.00003
272 1.3149 -0.00002
273 1.3404 -0.00001
274 1.3755 -0.00000
275 1.3925 -0.00000
276 1.4550 -0.00000
277 1.4596 -0.00000
278 1.4845 -0.00000
279 1.5020 -0.00000
280 1.5349 -0.00000
281 1.5789 -0.00000
282 1.6067 -0.00000
283 1.7107 -0.00000
284 1.9080 -0.00000
285 1.9206 -0.00000
286 2.0451 -0.00000
287 2.0571 -0.00000
288 2.1041 -0.00000
289 2.1113 -0.00000
290 2.1312 -0.00000
291 2.2300 -0.00000
292 2.2690 -0.00000
293 2.2929 -0.00000
294 2.3053 -0.00000
295 2.3329 -0.00000
296 2.3904 -0.00000
297 2.4048 -0.00000
298 2.4665 -0.00000
299 2.4989 -0.00000
300 2.5795 -0.00000
301 2.5975 -0.00000
302 2.6190 -0.00000
303 2.6509 -0.00000
304 2.6673 -0.00000
305 2.7038 -0.00000
306 2.7407 -0.00000
307 2.7712 -0.00000
308 2.8205 -0.00000
309 2.8533 -0.00000
310 2.8814 -0.00000
311 2.9031 -0.00000
312 2.9149 -0.00000
313 2.9407 -0.00000
314 2.9785 -0.00000
315 3.0112 -0.00000
316 3.0514 -0.00000
317 3.0702 -0.00000
318 3.0809 -0.00000
319 3.0843 -0.00000
320 3.1215 -0.00000
321 3.1371 -0.00000
322 3.1592 -0.00000
323 3.1681 -0.00000
324 3.2145 -0.00000
325 3.2296 -0.00000
326 3.2487 -0.00000
327 3.2680 -0.00000
328 3.2939 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.034 26.560 -0.002 0.001 -0.001 -0.004 0.001 -0.001
26.560 37.066 -0.003 0.001 -0.001 -0.005 0.002 -0.002
-0.002 -0.003 4.269 -0.000 0.000 7.960 -0.001 0.000
0.001 0.001 -0.000 4.270 0.000 -0.001 7.961 0.000
-0.001 -0.001 0.000 0.000 4.270 0.000 0.000 7.961
-0.004 -0.005 7.960 -0.001 0.000 14.852 -0.001 0.000
0.001 0.002 -0.001 7.961 0.000 -0.001 14.854 0.000
-0.001 -0.002 0.000 0.000 7.961 0.000 0.000 14.853
total augmentation occupancy for first ion, spin component: 1
5.795 -2.224 0.021 0.005 0.058 -0.002 -0.010 -0.019
-2.224 0.991 0.016 -0.016 -0.033 -0.010 0.012 0.009
0.021 0.016 3.275 -0.139 -0.029 -0.791 0.043 0.006
0.005 -0.016 -0.139 3.155 -0.009 0.043 -0.772 0.001
0.058 -0.033 -0.029 -0.009 3.116 0.005 0.001 -0.751
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-0.019 0.009 0.006 0.001 -0.751 -0.001 -0.000 0.189
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1160: real time 0.1234
FORLOC: cpu time 0.2399: real time 0.2399
FORNL : cpu time 0.4152: real time 0.4178
STRESS: cpu time 1.2793: real time 1.2836
FORCOR: cpu time 0.4588: real time 0.4588
FORHAR: cpu time 0.2784: real time 0.2783
MIXING: cpu time 0.0094: real time 0.0094
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37482.70768 38803.66286-47978.13133 -7.45752 -117.14739 84.56817
Hartree 41080.97451 41708.37910-39864.90033 -7.11463 -67.27984 18.41195
E(xc) -1670.09775 -1671.56723 -1670.45371 -0.02939 -0.06143 -0.43716
Local -85112.87257-87155.38504 81291.86580 14.57999 185.29696 -112.52422
n-local 5045.67006 5147.54630 5019.67324 0.39607 -4.94462 16.12517
augment -575.42893 -593.70680 -577.62683 -0.04940 0.95549 -1.65203
Kinetic 3598.25367 3680.70046 3648.91037 0.48892 5.83878 -5.67105
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.1415605 43.2814263 -7.0110071 0.8140364 2.6579524 -1.1791688
in kB -8.8338011 14.0868655 -2.2818821 0.2649455 0.8650874 -0.3837857
external PRESSURE = 0.9903941 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.151E+02 0.439E+01 -.685E+02 0.334E-12 -.139E-12 -.171E-12 -.151E+02 -.438E+01 0.684E+02 0.238E-02 -.744E-02 0.102E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.94211 1.97147 12.51062 0.044131 0.009779 -0.047013
2.88020 1.92013 8.39306 -0.116127 -0.005658 0.020977
0.96007 1.92013 7.02047 -0.001722 0.005537 -0.113964
2.88084 1.84632 13.87098 -0.036895 -0.101789 0.021904
0.96141 -0.02888 11.17368 -0.022918 0.004933 0.091513
2.88020 0.00000 9.74976 -0.330186 -0.045088 -0.045693
0.96007 0.00000 5.64686 0.037990 -0.009068 0.104623
2.28302 -0.05904 15.13020 -0.007680 0.017889 0.212088
0.93682 5.70559 12.59586 0.015058 0.013320 0.021446
2.88020 5.76040 8.39306 -0.039196 -0.029020 0.053967
0.96007 5.76040 7.02047 -0.013559 -0.030180 0.023907
2.95348 5.70580 13.89415 -0.000351 -0.054058 -0.041445
0.95844 3.85432 11.11928 0.019864 0.023984 -0.024262
2.88020 3.84027 9.74976 -0.032295 -0.006565 -0.004621
0.96007 3.84027 5.64686 0.046142 -0.000944 0.051787
4.00025 3.76171 14.63353 -0.060882 -0.062087 0.003884
0.96513 9.52909 12.60704 0.022470 -0.004824 -0.001428
2.88020 9.60067 8.39306 -0.009253 0.021523 0.066613
0.96007 9.60067 7.02047 -0.043913 0.045230 0.074084
2.98076 9.56188 13.88316 0.009826 0.024646 -0.033146
0.95288 7.62062 11.19450 -0.005935 0.025892 0.010474
2.88020 7.68054 9.74976 -0.330264 -0.032386 0.062624
0.96007 7.68054 5.64686 0.013835 -0.010830 -0.107595
4.04839 7.62340 14.59901 -0.012668 -0.013993 -0.011988
0.97403 13.29889 12.47660 -0.002161 0.036687 0.010961
2.88020 13.44094 8.39306 -0.142516 0.018093 0.047595
0.96007 13.44094 7.02047 -0.038576 0.060341 -0.086304
2.89156 13.41303 13.86790 -0.031948 0.082581 0.008631
0.94854 11.40931 11.12621 0.016546 -0.017028 0.025415
2.88020 11.52081 9.74976 -0.065189 -0.157157 -0.022892
0.96007 11.52081 5.64686 0.031987 -0.011717 0.022472
3.99920 11.49737 14.67356 -0.045966 0.110773 -0.061867
4.82333 1.81984 12.47876 0.000489 -0.019313 0.009867
6.72047 1.92013 8.39306 0.120781 0.004203 0.012061
4.80034 1.92013 7.02047 0.029700 -0.000197 -0.019334
6.71948 1.98274 13.87751 -0.042811 -0.004797 0.018666
4.80009 -0.01557 11.05682 -0.015814 0.002252 -0.037245
6.72047 0.00000 9.74976 0.322335 -0.049585 0.007842
4.80034 0.00000 5.64686 0.002013 -0.009681 0.008104
7.65660 -0.05311 14.59718 0.010202 0.021643 0.008270
4.85691 5.73244 12.38891 -0.017101 -0.011856 0.004723
6.72047 5.76040 8.39306 0.048542 -0.004716 0.023619
4.80034 5.76040 7.02047 -0.020406 -0.001605 -0.067676
6.63537 5.71787 13.93633 -0.004398 -0.021759 0.026974
4.79900 3.76540 11.11338 0.005981 0.005086 -0.014675
6.72047 3.84027 9.74976 0.001313 -0.028239 0.018403
4.80034 3.84027 5.64686 0.003087 0.010533 0.011774
6.23128 3.81293 15.33422 -0.054480 -0.027704 -0.056280
4.85232 9.60758 12.36611 0.013904 0.002655 0.012928
6.72047 9.60067 8.39306 0.010151 -0.021473 0.039325
4.80034 9.60067 7.02047 -0.018616 0.000491 -0.038441
6.60235 9.58248 13.94064 0.021180 0.014542 0.006141
4.80465 7.66698 11.06801 0.014579 -0.001117 -0.026479
6.72047 7.68054 9.74976 0.362459 0.035366 0.029811
4.80034 7.68054 5.64686 0.053965 -0.007076 0.108643
6.25463 7.64635 15.28480 -0.012839 -0.010729 0.002920
4.82257 13.50762 12.47458 0.004154 0.030610 0.022727
6.72047 13.44094 8.39306 0.143536 -0.005378 0.018840
4.80034 13.44094 7.02047 0.028657 -0.004776 0.004995
6.69562 13.29133 13.89404 -0.018056 0.005049 -0.026254
4.80201 11.57681 11.10927 -0.010330 -0.016501 -0.007199
6.72047 11.52081 9.74976 0.107813 -0.115212 0.026902
4.80034 11.52081 5.64686 -0.001788 -0.028905 -0.017797
6.23311 11.47332 15.37222 -0.058725 0.015532 -0.050977
8.65357 1.98343 12.49386 -0.020686 -0.021777 -0.058128
10.56074 1.92013 8.39306 -0.154908 -0.008481 -0.040257
8.64061 1.92013 7.02047 -0.053279 0.015026 -0.103270
10.46731 1.68299 13.97117 0.035765 0.045262 -0.028017
8.64043 -0.02588 11.18207 -0.009275 0.008104 0.026594
10.56074 0.00000 9.74976 -0.450187 -0.016351 -0.002499
8.64061 0.00000 5.64686 0.026747 -0.006507 0.076271
9.86174 -0.13032 15.37391 0.032665 0.073535 -0.017024
8.61023 5.73451 12.58680 0.013708 -0.029918 -0.009838
10.56074 5.76040 8.39306 0.072124 -0.039122 0.021803
8.64061 5.76040 7.02047 0.033929 -0.019229 0.028938
10.68159 5.63440 13.74609 -0.001666 0.003714 0.014550
8.64730 3.87802 11.11774 -0.016165 -0.019613 0.010998
10.56074 3.84027 9.74976 -0.089185 -0.123487 -0.055291
8.64061 3.84027 5.64686 -0.001203 -0.022715 0.033967
11.56752 3.63971 14.58582 0.012965 -0.015809 0.048675
8.60560 9.54692 12.63238 -0.018931 0.014592 -0.004198
10.56074 9.60067 8.39306 0.192937 -0.016345 0.054772
8.64061 9.60067 7.02047 0.011722 0.042255 0.075581
10.47224 9.45215 14.20243 0.035438 0.029569 -0.001480
8.64259 7.65521 11.19955 -0.015140 -0.025527 -0.035979
10.56074 7.68054 9.74976 -0.598701 0.063708 0.202269
8.64061 7.68054 5.64686 -0.016740 -0.016465 -0.092113
11.27899 7.44960 15.22023 -0.034275 -0.024108 -0.002333
8.63585 13.32004 12.49693 0.005009 0.006848 0.000571
10.56074 13.44094 8.39306 -0.157521 0.000667 -0.067394
8.64061 13.44094 7.02047 -0.040277 0.080643 -0.086340
10.52298 13.45882 13.92224 0.051831 0.000675 0.044657
8.65569 11.42483 11.14178 -0.023926 -0.011407 0.017460
10.56074 11.52081 9.74976 -0.493510 -0.013961 -0.191441
8.64061 11.52081 5.64686 0.009898 -0.010216 0.030339
11.23065 11.50555 15.19169 0.032180 0.006652 -0.066996
12.45031 1.76873 12.60098 0.037275 0.065165 -0.028185
14.40101 1.92013 8.39306 0.140022 0.036332 -0.061973
12.48088 1.92013 7.02047 0.049679 -0.011910 0.048524
14.38616 1.92804 13.94153 0.048544 0.046095 -0.000915
12.47588 0.08343 11.03893 0.018532 0.005653 -0.031663
14.40101 0.00000 9.74976 0.397904 0.033335 0.061453
12.48088 0.00000 5.64686 -0.001941 -0.003092 -0.050877
0.03084 -0.07317 14.62373 -0.015707 0.086886 0.053945
12.51568 5.47848 12.26411 -0.020947 -0.065836 0.019504
14.40101 5.76040 8.39306 -0.073935 -0.017580 0.011141
12.48088 5.76040 7.02047 -0.020315 0.017528 -0.015888
14.26179 5.51604 13.84597 0.041314 0.024194 0.039334
12.47754 3.55475 11.07074 0.007642 0.036832 0.030773
14.40101 3.84027 9.74976 0.053688 -0.215130 -0.037576
12.48088 3.84027 5.64686 -0.035129 0.013175 -0.037568
13.79124 3.74282 15.38117 0.041509 -0.068545 0.010787
12.52435 8.06950 13.22025 -0.016780 0.075678 0.000987
14.40101 9.60067 8.39306 -0.161305 -0.017420 0.052849
12.48088 9.60067 7.02047 -0.029968 -0.000010 -0.022180
14.50824 9.45136 14.22864 -0.005343 -0.021475 -0.009976
12.48912 7.39293 11.00257 -0.013058 0.022559 -0.005160
14.40101 7.68054 9.74976 0.618375 0.072955 0.127211
12.48088 7.68054 5.64686 0.062590 -0.008465 0.070866
13.74440 7.42777 15.21199 0.040039 0.038725 -0.040401
12.46491 13.74346 12.56478 -0.007642 0.018166 -0.033031
14.40101 13.44094 8.39306 0.153443 -0.009774 -0.100502
12.48088 13.44094 7.02047 0.032357 0.001481 0.077245
14.39943 13.30793 13.87032 0.010869 0.064564 0.016590
12.47949 12.05540 10.90392 0.002586 0.049956 -0.006457
14.40101 11.52081 9.74976 0.428251 0.007197 -0.238653
12.48088 11.52081 5.64686 0.007514 -0.029877 -0.059476
13.70864 11.46645 15.27686 -0.037874 0.075982 -0.047242
12.49987 10.67568 12.94950 -0.020651 0.060284 -0.012258
-----------------------------------------------------------------------------------
total drift: 0.035863 0.008536 0.016690
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.8023483533 eV
energy without entropy= -640.8208172876 energy(sigma->0) = -640.80850466
d Force = 0.1628945E-01[ 0.102E-01, 0.224E-01] d Energy = 0.1633387E-01-0.444E-04
d Force = 0.1149361E+01[ 0.120E+01, 0.110E+01] d Ewald = 0.1149491E+01-0.130E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2494: real time 0.2493
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1951: real time 0.1950
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4443: real time 0.4499
LOOP+: cpu time 26.5747: real time 26.7561
----------------------------------------- Iteration 82( 1) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.2955: real time 2.3089
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1164: real time 0.1242
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.6662: real time 2.6873
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1748199E-01 (-0.3682381E+00)
number of electron 525.9999786 magnetization
augmentation part -22.6640849 magnetization
free energy = -0.640784873727E+03 energy without entropy= -0.640800973247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2178
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6210: real time 2.6344
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1161: real time 0.1235
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9913: real time 3.0121
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1263105E-01 (-0.1794470E-01)
number of electron 525.9999786 magnetization
augmentation part -22.6665272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9269
0.9269
free energy = -0.640797504781E+03 energy without entropy= -0.640817299439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2167
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6960: real time 2.7095
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1157: real time 0.1227
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.0654: real time 3.0859
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1828728E-03 (-0.1457729E-02)
number of electron 525.9999786 magnetization
augmentation part -22.6678701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9212
0.9212 0.9212
free energy = -0.640797321908E+03 energy without entropy= -0.640813685735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 4) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6616: real time 2.6745
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1161: real time 0.1228
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0320: real time 3.0515
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.1833023E-03 (-0.3968642E-03)
number of electron 525.9999786 magnetization
augmentation part -22.6675929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0450
1.3133 1.3133 0.5083
free energy = -0.640797138606E+03 energy without entropy= -0.640815875397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 5) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6025: real time 2.6153
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1164: real time 0.1237
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 2.9738: real time 2.9939
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.7720620E-05 (-0.2467404E-03)
number of electron 525.9999786 magnetization
augmentation part -22.6677616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0897
1.9872 1.1932 0.7816 0.3966
free energy = -0.640797146327E+03 energy without entropy= -0.640815815700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 6) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2167
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7660: real time 2.7795
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1164: real time 0.1237
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 3.1372: real time 3.1579
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.6288255E-04 (-0.1812104E-03)
number of electron 525.9999786 magnetization
augmentation part -22.6679339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0689
2.4318 1.0595 1.0595 0.4815 0.3120
free energy = -0.640797083444E+03 energy without entropy= -0.640814336760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 7) ---------------------------------------
POTLOK: cpu time 0.2165: real time 0.2165
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.7115: real time 2.7250
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1233
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 3.0827: real time 3.1032
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.5627340E-04 (-0.6893951E-04)
number of electron 525.9999786 magnetization
augmentation part -22.6680587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9953
2.5104 1.0873 1.0873 0.6148 0.3831 0.2891
free energy = -0.640797027171E+03 energy without entropy= -0.640814842921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 8) ---------------------------------------
POTLOK: cpu time 0.2166: real time 0.2166
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6214: real time 2.6351
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1246
MIXING: cpu time 0.0092: real time 0.0092
--------------------------------------------
LOOP: cpu time 2.9926: real time 3.0149
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.3318240E-04 (-0.1471643E-04)
number of electron 525.9999786 magnetization
augmentation part -22.6679978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0325
2.5449 1.2918 1.2918 0.9429 0.4743 0.3967 0.2851
free energy = -0.640796993988E+03 energy without entropy= -0.640814990034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 9) ---------------------------------------
POTLOK: cpu time 0.2156: real time 0.2156
SETDIJ: cpu time 0.0284: real time 0.0284
EDDAV: cpu time 2.0308: real time 2.0453
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.2755: real time 2.2904
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.3709123E-05 (-0.3527159E-05)
number of electron 525.9999786 magnetization
augmentation part -22.6679978 magnetization
free energy = -0.640796997697E+03 energy without entropy= -0.640814970286E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5491 2 -88.3037 3 -88.0081 4 -88.5895 5 -88.6060
6 -88.2885 7 -88.3809 8 -88.3036 9 -88.8011 10 -88.2932
11 -88.0109 12 -88.7068 13 -88.3692 14 -88.2938 15 -88.3620
16 -89.0239 17 -89.0394 18 -88.3019 19 -88.0309 20 -88.7251
21 -88.6551 22 -88.3569 23 -88.3121 24 -89.1448 25 -88.6444
26 -88.3182 27 -88.0176 28 -88.6035 29 -88.5187 30 -88.3601
31 -88.3591 32 -89.0769 33 -88.4646 34 -88.2685 35 -88.0295
36 -88.4884 37 -88.1803 38 -88.2983 39 -88.3304 40 -88.9450
41 -88.4875 42 -88.2939 43 -88.0292 44 -88.4946 45 -88.3717
46 -88.2829 47 -88.3445 48 -88.1852 49 -88.4696 50 -88.2885
51 -88.0328 52 -88.5135 53 -88.2459 54 -88.3095 55 -88.4131
56 -88.1074 57 -88.4547 58 -88.2813 59 -88.0395 60 -88.5010
61 -88.3760 62 -88.3339 63 -88.3636 64 -88.1938 65 -88.4909
66 -88.3030 67 -87.9872 68 -88.6146 69 -88.5687 70 -88.3337
71 -88.3558 72 -88.2123 73 -88.6475 74 -88.3386 75 -88.0104
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81 -88.8410 82 -88.3855 83 -88.0381 84 -89.4476 85 -88.5669
86 -88.4679 87 -88.3245 88 -89.0560 89 -88.5513 90 -88.3368
91 -88.0048 92 -88.7148 93 -88.4747 94 -88.4544 95 -88.3730
96 -88.9839 97 -88.5156 98 -88.2880 99 -88.0223 100 -88.5280
101 -88.2488 102 -88.3540 103 -88.3273 104 -88.9602 105 -88.2970
106 -88.3589 107 -88.0241 108 -88.7160 109 -88.3564 110 -88.3342
111 -88.3502 112 -88.2062 113 -89.3722 114 -88.3905 115 -88.0346
116 -89.4574 117 -88.5231 118 -88.4573 119 -88.3873 120 -88.9973
121 -88.6136 122 -88.3281 123 -88.0381 124 -88.7703 125 -88.8205
126 -88.4711 127 -88.3378 128 -89.0466 129-106.5617
E-fermi : 0.6286 XC(G=0): -5.7627 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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235 -0.1375 2.00000
236 -0.0966 2.00000
237 -0.0521 2.00002
238 -0.0095 2.00006
239 0.0235 2.00016
240 0.0390 2.00025
241 0.0547 2.00038
242 0.0692 2.00055
243 0.0779 2.00069
244 0.1153 2.00171
245 0.1379 2.00284
246 0.1603 2.00456
247 0.1919 2.00846
248 0.2092 2.01154
249 0.3620 2.06781
250 0.3706 2.06971
251 0.3738 2.07021
252 0.3876 2.07079
253 0.4032 2.06756
254 0.4243 2.05443
255 0.4820 1.94178
256 0.4860 1.92881
257 0.4920 1.90762
258 0.5000 1.87701
259 0.5104 1.83189
260 0.5198 1.78675
261 0.5508 1.60645
262 0.5542 1.58438
263 0.5607 1.53962
264 0.5657 1.50448
265 0.7509 0.14983
266 0.7866 0.02514
267 0.8685 -0.07071
268 0.9554 -0.04303
269 1.1465 -0.00154
270 1.2261 -0.00020
271 1.2989 -0.00002
272 1.3164 -0.00001
273 1.3415 -0.00001
274 1.3729 -0.00000
275 1.3876 -0.00000
276 1.4517 -0.00000
277 1.4601 -0.00000
278 1.4797 -0.00000
279 1.5019 -0.00000
280 1.5350 -0.00000
281 1.5863 -0.00000
282 1.6106 -0.00000
283 1.7155 -0.00000
284 1.9077 -0.00000
285 1.9159 -0.00000
286 2.0506 -0.00000
287 2.0608 -0.00000
288 2.0977 -0.00000
289 2.1114 -0.00000
290 2.1303 -0.00000
291 2.2321 -0.00000
292 2.2677 -0.00000
293 2.2954 -0.00000
294 2.3034 -0.00000
295 2.3370 -0.00000
296 2.3882 -0.00000
297 2.4088 -0.00000
298 2.4578 -0.00000
299 2.5012 -0.00000
300 2.5738 -0.00000
301 2.5962 -0.00000
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303 2.6546 -0.00000
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305 2.7049 -0.00000
306 2.7424 -0.00000
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310 2.8788 -0.00000
311 2.9040 -0.00000
312 2.9152 -0.00000
313 2.9406 -0.00000
314 2.9840 -0.00000
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316 3.0507 -0.00000
317 3.0699 -0.00000
318 3.0778 -0.00000
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320 3.1217 -0.00000
321 3.1383 -0.00000
322 3.1533 -0.00000
323 3.1633 -0.00000
324 3.2112 -0.00000
325 3.2283 -0.00000
326 3.2525 -0.00000
327 3.2696 -0.00000
328 3.2948 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.034 26.559 -0.002 0.000 -0.001 -0.004 0.001 -0.001
26.559 37.064 -0.003 0.001 -0.001 -0.005 0.001 -0.002
-0.002 -0.003 4.269 -0.000 0.000 7.960 -0.001 0.000
0.000 0.001 -0.000 4.270 0.000 -0.001 7.961 0.000
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0.001 0.001 -0.001 7.961 0.000 -0.001 14.854 0.000
-0.001 -0.002 0.000 0.000 7.960 0.001 0.000 14.853
total augmentation occupancy for first ion, spin component: 1
5.786 -2.219 0.011 0.013 0.050 0.002 -0.013 -0.016
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0.011 0.029 3.269 -0.182 -0.040 -0.791 0.056 0.009
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1163: real time 0.1231
FORLOC: cpu time 0.2398: real time 0.2397
FORNL : cpu time 0.4153: real time 0.4178
STRESS: cpu time 1.2804: real time 1.2850
FORCOR: cpu time 0.4579: real time 0.4579
FORHAR: cpu time 0.2787: real time 0.2787
MIXING: cpu time 0.0099: real time 0.0099
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37480.80959 38800.65973-47975.82338 -6.76110 -119.83034 85.47163
Hartree 41081.28285 41706.79439-39866.24026 -6.41333 -67.87357 19.17087
E(xc) -1670.00438 -1671.45616 -1670.36649 -0.02779 -0.03756 -0.44361
Local -85111.29765-87150.54929 81291.41633 13.14272 188.61444 -114.43344
n-local 5045.35408 5147.09092 5020.01231 0.33105 -5.52756 16.27102
augment -575.51734 -593.79761 -577.71701 -0.04466 0.97358 -1.68174
Kinetic 3598.32025 3680.24513 3647.97666 0.58595 6.26647 -5.63567
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.4008188 42.6388807 -7.0900615 0.8128400 2.5854675 -1.2809428
in kB -8.9181823 13.8777353 -2.3076121 0.2645562 0.8414957 -0.4169102
external PRESSURE = 0.8839803 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.150E+02 0.467E+01 -.659E+02 0.313E-12 -.128E-12 0.682E-12 -.149E+02 -.465E+01 0.658E+02 -.163E-03 -.107E-01 0.197E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.95377 1.98125 12.50655 0.008400 -0.067251 -0.041014
2.88020 1.92013 8.39306 -0.124612 -0.004683 0.017643
0.96007 1.92013 7.02047 0.002928 0.007541 -0.115104
2.88110 1.81206 13.88038 -0.035919 -0.017589 -0.005975
0.96681 -0.03336 11.17197 -0.083257 0.017853 0.165440
2.88020 0.00000 9.74976 -0.284490 -0.056751 -0.064453
0.96007 0.00000 5.64686 0.032357 -0.011132 0.105643
2.30651 -0.06218 15.20315 -0.021078 -0.024535 0.163220
0.93959 5.69970 12.59114 -0.003730 0.029232 0.057883
2.88020 5.76040 8.39306 -0.035890 -0.028112 0.047839
0.96007 5.76040 7.02047 -0.012761 -0.028623 0.025379
2.95531 5.69245 13.89282 0.030381 -0.016137 -0.040685
0.95862 3.85496 11.10962 0.039858 0.022579 0.022035
2.88020 3.84027 9.74976 0.005106 -0.000490 -0.030466
0.96007 3.84027 5.64686 0.042145 -0.002482 0.051739
3.99172 3.73901 14.63242 -0.087036 -0.049879 -0.026730
0.97056 9.52538 12.60879 -0.008543 -0.019536 -0.005159
2.88020 9.60067 8.39306 -0.007183 0.018666 0.063763
0.96007 9.60067 7.02047 -0.044618 0.045349 0.076703
2.98376 9.56063 13.88541 0.052386 0.061143 -0.046620
0.95550 7.61716 11.19380 -0.027825 0.037834 0.015870
2.88020 7.68054 9.74976 -0.317659 -0.037396 0.058307
0.96007 7.68054 5.64686 0.016794 -0.012198 -0.109930
4.04989 7.61899 14.59891 -0.075332 -0.059638 -0.036846
0.97242 13.28461 12.48099 0.049264 0.096882 -0.009498
2.88020 13.44094 8.39306 -0.145799 0.016928 0.043970
0.96007 13.44094 7.02047 -0.034828 0.063967 -0.087550
2.89445 13.43437 13.87467 -0.105141 0.069379 -0.006955
0.94653 11.40200 11.12057 0.049985 -0.002915 0.080461
2.88020 11.52081 9.74976 -0.048606 -0.159136 -0.021331
0.96007 11.52081 5.64686 0.028078 -0.013723 0.021822
3.99547 11.51082 14.66389 -0.075973 0.051848 -0.068270
4.81950 1.81855 12.47916 -0.004954 -0.034015 0.019285
6.72047 1.92013 8.39306 0.124014 0.004924 0.013482
4.80034 1.92013 7.02047 0.031451 -0.005613 -0.021734
6.71573 1.97631 13.87390 -0.004982 -0.010304 0.049335
4.80059 -0.01549 11.05520 -0.023905 -0.009635 -0.035524
6.72047 0.00000 9.74976 0.331290 -0.056597 0.004638
4.80034 0.00000 5.64686 0.003311 -0.011193 0.010057
7.65641 -0.06040 14.60153 -0.002815 0.052844 -0.025670
4.86231 5.73153 12.39015 -0.073009 -0.022450 0.004360
6.72047 5.76040 8.39306 0.050702 -0.003795 0.026655
4.80034 5.76040 7.02047 -0.019747 0.002038 -0.069935
6.63709 5.71576 13.93491 -0.007975 -0.050947 0.047041
4.79714 3.76464 11.11707 0.025096 0.007038 -0.046146
6.72047 3.84027 9.74976 -0.024184 -0.036519 0.020522
4.80034 3.84027 5.64686 -0.002061 0.010804 0.017743
6.21994 3.80883 15.32603 -0.015307 -0.040547 -0.056408
4.85899 9.60581 12.36501 -0.035278 -0.015436 0.032000
6.72047 9.60067 8.39306 0.013411 -0.022675 0.045110
4.80034 9.60067 7.02047 -0.017228 -0.002603 -0.039381
6.60410 9.57937 13.94380 0.022047 0.020904 -0.005564
4.80414 7.66263 11.06777 0.032752 0.034236 -0.027618
6.72047 7.68054 9.74976 0.368100 0.028795 0.037998
4.80034 7.68054 5.64686 0.051136 -0.007261 0.104084
6.25266 7.63998 15.28205 0.020711 0.017020 0.024871
4.82047 13.50706 12.47480 0.003247 0.053346 0.000792
6.72047 13.44094 8.39306 0.142238 -0.006631 0.017985
4.80034 13.44094 7.02047 0.028830 0.000417 0.000792
6.69337 13.28762 13.88989 0.019976 0.002664 -0.006415
4.80292 11.57629 11.11065 -0.020680 -0.022303 -0.015228
6.72047 11.52081 9.74976 0.131905 -0.110697 0.036317
4.80034 11.52081 5.64686 -0.006069 -0.030160 -0.012046
6.22235 11.47355 15.36809 -0.024975 0.008843 -0.053205
8.64873 1.98263 12.48990 0.016474 -0.075320 -0.027580
10.56074 1.92013 8.39306 -0.155439 -0.008261 -0.042897
8.64061 1.92013 7.02047 -0.054678 0.016322 -0.108273
10.46996 1.67700 13.96348 -0.026599 0.037438 -0.010966
8.64014 -0.03297 11.18281 -0.009128 0.041339 0.022194
10.56074 0.00000 9.74976 -0.440171 -0.025958 0.016326
8.64061 0.00000 5.64686 0.026775 -0.007985 0.080602
9.86284 -0.13390 15.37573 0.057396 0.095817 -0.030033
8.60589 5.72979 12.58257 0.061778 -0.036453 0.012799
10.56074 5.76040 8.39306 0.071292 -0.037911 0.022580
8.64061 5.76040 7.02047 0.032903 -0.020613 0.026694
10.67912 5.62640 13.74223 0.008116 0.009486 0.028496
8.64863 3.87439 11.11463 -0.043012 -0.007562 0.012943
10.56074 3.84027 9.74976 -0.096585 -0.124021 -0.093413
8.64061 3.84027 5.64686 0.003884 -0.024973 0.037229
11.56599 3.63195 14.58787 0.063333 -0.000752 0.051116
8.60413 9.54158 12.62834 -0.012941 0.044439 0.032573
10.56074 9.60067 8.39306 0.196237 -0.017743 0.056788
8.64061 9.60067 7.02047 0.009785 0.042266 0.076810
10.46582 9.44071 14.20457 0.095125 0.049223 -0.021161
8.64459 7.65112 11.20094 -0.044212 -0.022836 -0.084647
10.56074 7.68054 9.74976 -0.519593 0.036319 0.259954
8.64061 7.68054 5.64686 -0.017438 -0.017010 -0.092657
11.28084 7.43863 15.22179 -0.060049 -0.005580 -0.038025
8.64112 13.31444 12.50021 -0.031627 0.035905 -0.004591
10.56074 13.44094 8.39306 -0.157407 0.003318 -0.071421
8.64061 13.44094 7.02047 -0.040784 0.081108 -0.088413
10.52679 13.45902 13.92144 0.039634 -0.050132 0.087723
8.66074 11.42445 11.14186 -0.080970 -0.046059 0.017006
10.56074 11.52081 9.74976 -0.501017 -0.026905 -0.231027
8.64061 11.52081 5.64686 0.013436 -0.009675 0.029001
11.22807 11.49616 15.19112 0.073469 0.026115 -0.098894
12.45007 1.76901 12.59243 0.099648 0.039735 0.047535
14.40101 1.92013 8.39306 0.142996 0.033257 -0.065036
12.48088 1.92013 7.02047 0.049333 -0.016317 0.048854
14.39124 1.92161 13.93496 0.018792 0.132478 -0.028647
12.47585 0.07593 11.04317 0.018683 -0.004010 -0.079642
14.40101 0.00000 9.74976 0.393127 0.029587 0.087544
12.48088 0.00000 5.64686 0.000324 -0.003875 -0.054283
0.07601 -0.07429 14.55973 -0.078926 0.075314 0.183200
12.51824 5.48410 12.26644 -0.056102 -0.464036 -0.002457
14.40101 5.76040 8.39306 -0.074422 -0.017203 0.010724
12.48088 5.76040 7.02047 -0.018806 0.016748 -0.015931
14.26132 5.50427 13.84326 0.077693 0.060377 0.100061
12.47607 3.54510 11.06203 0.026850 0.245564 0.138676
14.40101 3.84027 9.74976 0.032061 -0.226144 -0.079860
12.48088 3.84027 5.64686 -0.031858 0.013368 -0.034957
13.79505 3.73958 15.39649 0.025944 -0.128875 -0.076590
12.51825 8.06561 13.21487 0.025624 0.123990 0.261368
14.40101 9.60067 8.39306 -0.167923 -0.019310 0.054792
12.48088 9.60067 7.02047 -0.026862 0.000960 -0.021702
14.51045 9.44779 14.23165 -0.024082 -0.075959 -0.041355
12.49109 7.38055 11.01887 -0.037176 0.205968 -0.383448
14.40101 7.68054 9.74976 0.576442 0.057597 0.182370
12.48088 7.68054 5.64686 0.056172 -0.008170 0.064820
13.74342 7.41905 15.21992 0.050474 0.063048 -0.148202
12.46550 13.73079 12.56311 -0.007414 0.077069 -0.039379
14.40101 13.44094 8.39306 0.157104 -0.007676 -0.102641
12.48088 13.44094 7.02047 0.030833 0.003744 0.077258
14.39446 13.30891 13.87373 0.058367 0.024806 -0.014242
12.47921 12.05502 10.89489 0.005985 0.029370 0.061562
14.40101 11.52081 9.74976 0.429829 -0.004270 -0.282991
12.48088 11.52081 5.64686 0.011842 -0.030368 -0.057266
13.71553 11.46040 15.27764 -0.105830 0.091454 -0.057005
12.50041 10.67032 12.94305 -0.031163 0.056941 0.040711
-----------------------------------------------------------------------------------
total drift: 0.024758 0.009959 0.004865
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.7969976974 eV
energy without entropy= -640.8149702859 energy(sigma->0) = -640.80298856
d Force =-0.6036989E-02[-0.325E-01, 0.204E-01] d Energy =-0.5350656E-02-0.686E-03
d Force = 0.2591373E+01[ 0.278E+01, 0.240E+01] d Ewald = 0.2593301E+01-0.193E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2491: real time 0.2491
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1947: real time 0.1947
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4450: real time 0.4507
LOOP+: cpu time 29.9625: real time 30.1622
----------------------------------------- Iteration 83( 1) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3248: real time 2.3385
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1236
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6947: real time 2.7156
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4938238E-02 (-0.1385160E+00)
number of electron 525.9999769 magnetization
augmentation part -22.6661621 magnetization
free energy = -0.640801932226E+03 energy without entropy= -0.640821855681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
POTLOK: cpu time 0.2165: real time 0.2164
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6338: real time 2.6476
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1161: real time 0.1232
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0028: real time 3.0237
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.4772312E-02 (-0.6649327E-02)
number of electron 525.9999769 magnetization
augmentation part -22.6668480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9317
0.9317
free energy = -0.640806704538E+03 energy without entropy= -0.640822877171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
POTLOK: cpu time 0.2166: real time 0.2166
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6208: real time 2.6337
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1164: real time 0.1231
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 2.9906: real time 3.0102
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1544290E-04 (-0.5927835E-03)
number of electron 525.9999769 magnetization
augmentation part -22.6662316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9011
0.9011 0.9011
free energy = -0.640806689095E+03 energy without entropy= -0.640826399069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 4) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2169
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.6595: real time 2.6731
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1238
MIXING: cpu time 0.0077: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0300: real time 3.0509
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.9185132E-04 (-0.2311382E-03)
number of electron 525.9999769 magnetization
augmentation part -22.6663111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0060
1.2878 1.2878 0.4422
free energy = -0.640806597244E+03 energy without entropy= -0.640824211269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 5) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2172
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.7699: real time 2.7838
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1232
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.1408: real time 3.1620
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5203852E-04 (-0.2014135E-03)
number of electron 525.9999769 magnetization
augmentation part -22.6663238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0072
1.9671 1.1139 0.6228 0.3250
free energy = -0.640806649283E+03 energy without entropy= -0.640824329102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 6) ---------------------------------------
POTLOK: cpu time 0.2168: real time 0.2168
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7324: real time 2.7457
DOS: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.1161: real time 0.1235
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.1030: real time 3.1238
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1140999E-03 (-0.1004231E-03)
number of electron 525.9999769 magnetization
augmentation part -22.6661648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0659
2.4166 1.0722 1.0722 0.4731 0.2955
free energy = -0.640806535183E+03 energy without entropy= -0.640824885907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 7) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2169
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6582: real time 2.6732
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1169: real time 0.1245
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 3.0302: real time 3.0528
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.8271534E-05 (-0.1852240E-04)
number of electron 525.9999769 magnetization
augmentation part -22.6660822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0017
2.5152 1.1290 1.1290 0.5578 0.3851 0.2944
free energy = -0.640806543454E+03 energy without entropy= -0.640824840108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 8) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.1029: real time 2.1170
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1161: real time 0.1249
MIXING: cpu time 0.0092: real time 0.0092
--------------------------------------------
LOOP: cpu time 2.4749: real time 2.4977
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.1096832E-04 (-0.5011746E-05)
number of electron 525.9999769 magnetization
augmentation part -22.6661030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0341
2.5616 1.3012 1.3012 0.9139 0.2938 0.4710 0.3962
free energy = -0.640806532486E+03 energy without entropy= -0.640824669920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 9) ---------------------------------------
POTLOK: cpu time 0.2163: real time 0.2163
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.7278: real time 1.7421
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 1.9734: real time 1.9876
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1019602E-05 (-0.1681184E-05)
number of electron 525.9999769 magnetization
augmentation part -22.6661030 magnetization
free energy = -0.640806533506E+03 energy without entropy= -0.640824606013E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5521 2 -88.3003 3 -88.0055 4 -88.5997 5 -88.5939
6 -88.2863 7 -88.3778 8 -88.3303 9 -88.8042 10 -88.2921
11 -88.0081 12 -88.7100 13 -88.3654 14 -88.2937 15 -88.3588
16 -89.0377 17 -89.0417 18 -88.2996 19 -88.0277 20 -88.7279
21 -88.6583 22 -88.3579 23 -88.3102 24 -89.1429 25 -88.6396
26 -88.3157 27 -88.0148 28 -88.6114 29 -88.5096 30 -88.3567
31 -88.3558 32 -89.0875 33 -88.4674 34 -88.2677 35 -88.0260
36 -88.4910 37 -88.1826 38 -88.2992 39 -88.3297 40 -88.9424
41 -88.4933 42 -88.2938 43 -88.0277 44 -88.4970 45 -88.3712
46 -88.2823 47 -88.3404 48 -88.1929 49 -88.4727 50 -88.2877
51 -88.0306 52 -88.5143 53 -88.2490 54 -88.3113 55 -88.4126
56 -88.1093 57 -88.4565 58 -88.2809 59 -88.0368 60 -88.5014
61 -88.3743 62 -88.3323 63 -88.3589 64 -88.2012 65 -88.4925
66 -88.3004 67 -87.9849 68 -88.6155 69 -88.5699 70 -88.3330
71 -88.3524 72 -88.2137 73 -88.6460 74 -88.3359 75 -88.0080
76 -88.7312 77 -88.3688 78 -88.3290 79 -88.3395 80 -88.9911
81 -88.8415 82 -88.3811 83 -88.0355 84 -89.4495 85 -88.5681
86 -88.4624 87 -88.3217 88 -89.0593 89 -88.5517 90 -88.3346
91 -88.0028 92 -88.7166 93 -88.4717 94 -88.4525 95 -88.3708
96 -88.9847 97 -88.5165 98 -88.2847 99 -88.0189 100 -88.5378
101 -88.2464 102 -88.3491 103 -88.3260 104 -88.9286 105 -88.3008
106 -88.3560 107 -88.0212 108 -88.7192 109 -88.3520 110 -88.3308
111 -88.3459 112 -88.1971 113 -89.3755 114 -88.3870 115 -88.0316
116 -89.4604 117 -88.5276 118 -88.4531 119 -88.3865 120 -88.9995
121 -88.6125 122 -88.3245 123 -88.0349 124 -88.7771 125 -88.8162
126 -88.4680 127 -88.3335 128 -89.0436 129-106.5647
E-fermi : 0.6312 XC(G=0): -5.7642 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0458 2.00000
2 -21.0252 2.00000
3 -21.0183 2.00000
4 -20.9898 2.00000
5 -20.9821 2.00000
6 -11.7378 2.00000
7 -11.0467 2.00000
8 -10.8792 2.00000
9 -10.7647 2.00000
10 -10.4974 2.00000
11 -10.4804 2.00000
12 -10.4021 2.00000
13 -10.3135 2.00000
14 -10.0500 2.00000
15 -10.0222 2.00000
16 -9.9983 2.00000
17 -9.9469 2.00000
18 -9.8845 2.00000
19 -9.7527 2.00000
20 -9.5768 2.00000
21 -9.5594 2.00000
22 -9.4103 2.00000
23 -9.3689 2.00000
24 -9.3470 2.00000
25 -9.3127 2.00000
26 -9.2128 2.00000
27 -9.1854 2.00000
28 -9.0098 2.00000
29 -9.0063 2.00000
30 -8.9907 2.00000
31 -8.9181 2.00000
32 -8.8878 2.00000
33 -8.8542 2.00000
34 -8.8122 2.00000
35 -8.7760 2.00000
36 -8.7071 2.00000
37 -8.6508 2.00000
38 -8.6441 2.00000
39 -8.5917 2.00000
40 -8.5378 2.00000
41 -8.4746 2.00000
42 -8.4452 2.00000
43 -8.4400 2.00000
44 -8.4315 2.00000
45 -8.3633 2.00000
46 -8.3287 2.00000
47 -8.2737 2.00000
48 -8.2335 2.00000
49 -8.2211 2.00000
50 -8.2137 2.00000
51 -8.1461 2.00000
52 -8.0960 2.00000
53 -7.9185 2.00000
54 -7.9009 2.00000
55 -7.8159 2.00000
56 -7.8121 2.00000
57 -7.7375 2.00000
58 -7.6933 2.00000
59 -7.5731 2.00000
60 -7.4859 2.00000
61 -7.3320 2.00000
62 -7.2864 2.00000
63 -7.2429 2.00000
64 -7.2027 2.00000
65 -7.1107 2.00000
66 -7.0768 2.00000
67 -7.0353 2.00000
68 -6.9718 2.00000
69 -6.8486 2.00000
70 -6.8012 2.00000
71 -6.6305 2.00000
72 -6.6124 2.00000
73 -6.5852 2.00000
74 -6.4847 2.00000
75 -6.3876 2.00000
76 -6.2856 2.00000
77 -6.2787 2.00000
78 -6.2132 2.00000
79 -6.1684 2.00000
80 -6.1481 2.00000
81 -6.1348 2.00000
82 -6.0342 2.00000
83 -5.9333 2.00000
84 -5.8953 2.00000
85 -5.8684 2.00000
86 -5.7816 2.00000
87 -5.7429 2.00000
88 -5.7232 2.00000
89 -5.7150 2.00000
90 -5.6997 2.00000
91 -5.6812 2.00000
92 -5.6419 2.00000
93 -5.6141 2.00000
94 -5.5685 2.00000
95 -5.5474 2.00000
96 -5.5281 2.00000
97 -5.5088 2.00000
98 -5.4495 2.00000
99 -5.3851 2.00000
100 -5.2841 2.00000
101 -5.2508 2.00000
102 -5.2484 2.00000
103 -5.2360 2.00000
104 -5.0920 2.00000
105 -4.9923 2.00000
106 -4.9192 2.00000
107 -4.7715 2.00000
108 -4.6270 2.00000
109 -4.5363 2.00000
110 -4.5092 2.00000
111 -4.4926 2.00000
112 -4.3832 2.00000
113 -4.3815 2.00000
114 -4.3327 2.00000
115 -4.3283 2.00000
116 -4.2636 2.00000
117 -4.2219 2.00000
118 -4.1714 2.00000
119 -4.0242 2.00000
120 -3.9946 2.00000
121 -3.9105 2.00000
122 -3.8493 2.00000
123 -3.8105 2.00000
124 -3.6885 2.00000
125 -3.5421 2.00000
126 -3.4828 2.00000
127 -3.4370 2.00000
128 -3.3709 2.00000
129 -3.2848 2.00000
130 -3.2449 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1164: real time 0.1238
FORLOC: cpu time 0.2395: real time 0.2395
FORNL : cpu time 0.4148: real time 0.4178
STRESS: cpu time 1.2802: real time 1.2841
FORCOR: cpu time 0.4577: real time 0.4576
FORHAR: cpu time 0.2787: real time 0.2787
MIXING: cpu time 0.0098: real time 0.0098
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37482.11316 38802.54163-47977.37026 -7.17361 -118.17630 84.97429
Hartree 41081.24767 41707.84639-39865.56961 -6.84071 -67.50641 18.72323
E(xc) -1670.06477 -1671.52709 -1670.42297 -0.02893 -0.05226 -0.43977
Local -85112.55816-87153.64548 81291.96635 14.00877 186.56367 -113.33464
n-local 5045.55642 5147.36766 5019.80046 0.37405 -5.17194 16.19070
augment -575.45952 -593.73900 -577.65770 -0.04753 0.96223 -1.66436
Kinetic 3598.27806 3680.54302 3648.56846 0.52351 6.00517 -5.65673
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.2353761 43.0389062 -7.0334943 0.8155489 2.6241570 -1.2072872
in kB -8.8643354 14.0079322 -2.2892011 0.2654378 0.8540880 -0.3929374
external PRESSURE = 0.9514652 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.151E+02 0.444E+01 -.672E+02 0.142E-12 -.996E-13 -.114E-12 -.151E+02 -.444E+01 0.674E+02 -.344E-02 0.738E-02 -.125E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.94661 1.97525 12.50905 0.030311 -0.020297 -0.046119
2.88020 1.92013 8.39306 -0.118945 -0.005122 0.019863
0.96007 1.92013 7.02047 0.000365 0.006163 -0.114269
2.88094 1.83311 13.87461 -0.037652 -0.069438 0.010375
0.96350 -0.03061 11.17302 -0.045542 0.009411 0.120219
2.88020 0.00000 9.74976 -0.313235 -0.049635 -0.052788
0.96007 0.00000 5.64686 0.035889 -0.009937 0.104973
2.29208 -0.06025 15.15834 -0.004002 0.001082 0.201937
0.93789 5.70332 12.59404 0.007658 0.019377 0.034985
2.88020 5.76040 8.39306 -0.037666 -0.028487 0.051589
0.96007 5.76040 7.02047 -0.013029 -0.029618 0.024259
2.95418 5.70065 13.89364 0.012321 -0.039448 -0.040883
0.95851 3.85456 11.11556 0.026743 0.023692 -0.005725
2.88020 3.84027 9.74976 -0.018450 -0.004463 -0.014400
0.96007 3.84027 5.64686 0.044722 -0.001410 0.051822
3.99696 3.75295 14.63310 -0.070409 -0.059092 -0.006855
0.96723 9.52766 12.60771 0.009642 -0.010157 -0.003041
2.88020 9.60067 8.39306 -0.008162 0.020436 0.065326
0.96007 9.60067 7.02047 -0.044002 0.045200 0.074739
2.98192 9.56140 13.88403 0.026030 0.038544 -0.038670
0.95389 7.61928 11.19423 -0.014603 0.030606 0.012205
2.88020 7.68054 9.74976 -0.325428 -0.034328 0.060877
0.96007 7.68054 5.64686 0.015305 -0.011293 -0.108235
4.04897 7.62170 14.59897 -0.036205 -0.032027 -0.021573
0.97341 13.29338 12.47829 0.017276 0.061232 0.001742
2.88020 13.44094 8.39306 -0.143379 0.017327 0.046267
0.96007 13.44094 7.02047 -0.036854 0.061867 -0.086738
2.89268 13.42126 13.87051 -0.061296 0.077530 0.001019
0.94776 11.40649 11.12403 0.029042 -0.010753 0.046869
2.88020 11.52081 9.74976 -0.059119 -0.157861 -0.022435
0.96007 11.52081 5.64686 0.030630 -0.012688 0.022463
3.99776 11.50256 14.66983 -0.057392 0.089093 -0.063636
4.82185 1.81934 12.47892 -0.001082 -0.025359 0.013443
6.72047 1.92013 8.39306 0.121717 0.004674 0.012634
4.80034 1.92013 7.02047 0.030393 -0.002499 -0.019671
6.71803 1.98026 13.87611 -0.029004 -0.007097 0.030533
4.80028 -0.01554 11.05619 -0.018936 -0.002390 -0.036607
6.72047 0.00000 9.74976 0.325725 -0.052343 0.006579
4.80034 0.00000 5.64686 0.002537 -0.010381 0.008199
7.65653 -0.05592 14.59886 0.004318 0.034089 -0.004726
4.85899 5.73209 12.38939 -0.038710 -0.015791 0.004799
6.72047 5.76040 8.39306 0.049234 -0.004128 0.024625
4.80034 5.76040 7.02047 -0.020153 -0.000142 -0.068575
6.63603 5.71705 13.93578 -0.005932 -0.032797 0.034388
4.79828 3.76510 11.11481 0.013470 0.006330 -0.026609
6.72047 3.84027 9.74976 -0.008184 -0.031443 0.019099
4.80034 3.84027 5.64686 0.001187 0.010796 0.013812
6.22691 3.81135 15.33106 -0.039944 -0.032878 -0.056630
4.85489 9.60690 12.36569 -0.004593 -0.004549 0.020146
6.72047 9.60067 8.39306 0.011212 -0.021955 0.041300
4.80034 9.60067 7.02047 -0.018075 -0.000954 -0.039073
6.60302 9.58128 13.94186 0.021688 0.016267 0.001946
4.80445 7.66530 11.06792 0.021841 0.012320 -0.027192
6.72047 7.68054 9.74976 0.364702 0.032821 0.032800
4.80034 7.68054 5.64686 0.052957 -0.007100 0.106783
6.25387 7.64389 15.28374 -0.000021 -0.000194 0.011124
4.82176 13.50741 12.47467 0.004093 0.039495 0.014246
6.72047 13.44094 8.39306 0.142719 -0.006251 0.018473
4.80034 13.44094 7.02047 0.028783 -0.002468 0.003697
6.69475 13.28990 13.89244 -0.003499 0.004194 -0.018384
4.80236 11.57661 11.10980 -0.014302 -0.018767 -0.010145
6.72047 11.52081 9.74976 0.117307 -0.113508 0.030237
4.80034 11.52081 5.64686 -0.003350 -0.029599 -0.015530
6.22896 11.47341 15.37063 -0.046581 0.013638 -0.052347
8.65170 1.98312 12.49234 -0.006318 -0.042251 -0.046784
10.56074 1.92013 8.39306 -0.155466 -0.008082 -0.041284
8.64061 1.92013 7.02047 -0.053985 0.015608 -0.105087
10.46833 1.68068 13.96820 0.011979 0.042486 -0.021971
8.64032 -0.02862 11.18236 -0.008954 0.021081 0.025290
10.56074 0.00000 9.74976 -0.446228 -0.020103 0.004747
8.64061 0.00000 5.64686 0.026659 -0.007194 0.077897
9.86217 -0.13170 15.37461 0.042271 0.082206 -0.021745
8.60856 5.73269 12.58517 0.031873 -0.032376 -0.001042
10.56074 5.76040 8.39306 0.071560 -0.038585 0.021891
8.64061 5.76040 7.02047 0.033514 -0.019902 0.027855
10.68064 5.63131 13.74460 0.001505 0.006339 0.020448
8.64781 3.87662 11.11654 -0.026415 -0.014879 0.011593
10.56074 3.84027 9.74976 -0.092002 -0.123931 -0.070008
8.64061 3.84027 5.64686 0.000663 -0.023396 0.035197
11.56693 3.63671 14.58661 0.032162 -0.010177 0.049319
8.60503 9.54486 12.63082 -0.016602 0.026165 0.009782
10.56074 9.60067 8.39306 0.194018 -0.016766 0.055317
8.64061 9.60067 7.02047 0.010966 0.042246 0.075692
10.46976 9.44774 14.20325 0.059184 0.037384 -0.009978
8.64336 7.65363 11.20009 -0.026418 -0.024808 -0.054410
10.56074 7.68054 9.74976 -0.568005 0.053179 0.224639
8.64061 7.68054 5.64686 -0.017309 -0.016620 -0.092140
11.27971 7.44537 15.22083 -0.044368 -0.017169 -0.015855
8.63788 13.31788 12.49819 -0.008846 0.018707 -0.001376
10.56074 13.44094 8.39306 -0.157771 0.001310 -0.068942
8.64061 13.44094 7.02047 -0.040613 0.080820 -0.087137
10.52445 13.45889 13.92194 0.046952 -0.019210 0.061276
8.65764 11.42469 11.14181 -0.045508 -0.024641 0.017189
10.56074 11.52081 9.74976 -0.496269 -0.018927 -0.206562
8.64061 11.52081 5.64686 0.011081 -0.010257 0.029976
11.22965 11.50193 15.19147 0.047817 0.014700 -0.078956
12.45022 1.76884 12.59768 0.060841 0.055435 0.001029
14.40101 1.92013 8.39306 0.141460 0.035495 -0.063073
12.48088 1.92013 7.02047 0.049467 -0.013752 0.048417
14.38812 1.92556 13.93899 0.036139 0.080973 -0.010986
12.47587 0.08054 11.04057 0.018213 0.001926 -0.050522
14.40101 0.00000 9.74976 0.396593 0.031917 0.071444
12.48088 0.00000 5.64686 -0.000894 -0.003533 -0.051981
0.04826 -0.07360 14.59904 -0.041612 0.082982 0.099220
12.51667 5.48065 12.26501 -0.033919 -0.217392 0.008797
14.40101 5.76040 8.39306 -0.073969 -0.017477 0.010913
12.48088 5.76040 7.02047 -0.019959 0.017644 -0.016288
14.26161 5.51150 13.84492 0.055206 0.038810 0.062229
12.47697 3.55102 11.06738 0.014320 0.118786 0.073564
14.40101 3.84027 9.74976 0.045570 -0.219445 -0.054083
12.48088 3.84027 5.64686 -0.033836 0.013454 -0.036207
13.79271 3.74157 15.38708 0.035434 -0.092175 -0.022232
12.52199 8.06800 13.21817 -0.000220 0.093388 0.099887
14.40101 9.60067 8.39306 -0.163751 -0.017896 0.053504
12.48088 9.60067 7.02047 -0.028986 -0.000101 -0.022528
14.50909 9.44998 14.22980 -0.012532 -0.042567 -0.021817
12.48988 7.38815 11.00886 -0.023005 0.091739 -0.147201
14.40101 7.68054 9.74976 0.602221 0.067081 0.148400
12.48088 7.68054 5.64686 0.060204 -0.008285 0.068971
13.74403 7.42440 15.21505 0.043701 0.047653 -0.081549
12.46514 13.73858 12.56414 -0.007523 0.040731 -0.034851
14.40101 13.44094 8.39306 0.155090 -0.009368 -0.101324
12.48088 13.44094 7.02047 0.031676 0.002628 0.076902
14.39751 13.30831 13.87164 0.027875 0.046801 0.003922
12.47938 12.05526 10.90043 0.004081 0.041901 0.019453
14.40101 11.52081 9.74976 0.428791 0.002536 -0.255875
12.48088 11.52081 5.64686 0.009290 -0.030361 -0.058005
13.71130 11.46412 15.27716 -0.064223 0.081653 -0.050837
12.50008 10.67361 12.94701 -0.024949 0.058323 0.008342
-----------------------------------------------------------------------------------
total drift: 0.028396 0.012235 0.008519
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.8065335056 eV
energy without entropy= -640.8246060125 energy(sigma->0) = -640.81255767
d Force = 0.9613372E-02[-0.716E-03, 0.199E-01] d Energy = 0.9535808E-02 0.776E-04
d Force =-0.1638109E+01[-0.157E+01,-0.171E+01] d Ewald =-0.1638607E+01 0.498E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2500: real time 0.2499
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1947: real time 0.1947
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4436: real time 0.4492
LOOP+: cpu time 29.1843: real time 29.3879
----------------------------------------- Iteration 84( 1) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.2970: real time 2.3108
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1244
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6676: real time 2.6892
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1259912E-01 (-0.3613918E-01)
number of electron 525.9999770 magnetization
augmentation part -22.6656390 magnetization
free energy = -0.640819131610E+03 energy without entropy= -0.640835575488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6029: real time 2.6165
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1240
MIXING: cpu time 0.0068: real time 0.0068
--------------------------------------------
LOOP: cpu time 2.9727: real time 2.9940
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1079551E-02 (-0.1697026E-02)
number of electron 525.9999770 magnetization
augmentation part -22.6663729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9439
0.9439
free energy = -0.640820211161E+03 energy without entropy= -0.640837926078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6924: real time 2.7074
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1159: real time 0.1230
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.0621: real time 3.0842
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2710952E-04 (-0.1416468E-03)
number of electron 525.9999770 magnetization
augmentation part -22.6667427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9641
0.9641 0.9641
free energy = -0.640820184051E+03 energy without entropy= -0.640836806575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 4) ---------------------------------------
POTLOK: cpu time 0.2166: real time 0.2166
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6221: real time 2.6356
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1167: real time 0.1240
MIXING: cpu time 0.0078: real time 0.0078
--------------------------------------------
LOOP: cpu time 2.9927: real time 3.0135
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1600508E-04 (-0.3343880E-04)
number of electron 525.9999770 magnetization
augmentation part -22.6665655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0963
1.3557 1.3557 0.5774
free energy = -0.640820168046E+03 energy without entropy= -0.640837748315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 5) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6063: real time 2.6192
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1230
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 2.9773: real time 2.9970
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.5717353E-05 (-0.1511441E-04)
number of electron 525.9999770 magnetization
augmentation part -22.6666435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
2.2334 1.0269 1.0269 0.4624
free energy = -0.640820162329E+03 energy without entropy= -0.640837281599E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 6) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2171
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6053: real time 2.6186
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 2.8519: real time 2.8651
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1742425E-05 (-0.9986860E-05)
number of electron 525.9999770 magnetization
augmentation part -22.6666435 magnetization
free energy = -0.640820164071E+03 energy without entropy= -0.640837236328E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
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21 -88.6588 22 -88.3582 23 -88.3094 24 -89.1452 25 -88.6409
26 -88.3168 27 -88.0154 28 -88.6075 29 -88.5152 30 -88.3574
31 -88.3562 32 -89.0819 33 -88.4670 34 -88.2685 35 -88.0275
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106 -88.3563 107 -88.0217 108 -88.7206 109 -88.3482 110 -88.3320
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116 -89.4629 117 -88.5304 118 -88.4528 119 -88.3859 120 -89.0008
121 -88.6121 122 -88.3257 123 -88.0365 124 -88.7745 125 -88.8174
126 -88.4696 127 -88.3343 128 -89.0464 129-106.5664
E-fermi : 0.6304 XC(G=0): -5.7642 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
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239 0.0295 2.00018
240 0.0410 2.00025
241 0.0566 2.00038
242 0.0705 2.00055
243 0.0828 2.00075
244 0.1162 2.00168
245 0.1401 2.00287
246 0.1587 2.00426
247 0.1967 2.00895
248 0.2110 2.01154
249 0.3637 2.06780
250 0.3699 2.06924
251 0.3751 2.07014
252 0.3898 2.07076
253 0.4052 2.06747
254 0.4267 2.05385
255 0.4843 1.94010
256 0.4874 1.93005
257 0.4939 1.90723
258 0.5017 1.87689
259 0.5123 1.83105
260 0.5214 1.78759
261 0.5528 1.60483
262 0.5554 1.58792
263 0.5630 1.53574
264 0.5674 1.50482
265 0.7521 0.15246
266 0.7881 0.02574
267 0.8665 -0.07027
268 0.9570 -0.04309
269 1.1473 -0.00157
270 1.2277 -0.00020
271 1.2985 -0.00002
272 1.3160 -0.00001
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324 3.2123 -0.00000
325 3.2280 -0.00000
326 3.2504 -0.00000
327 3.2689 -0.00000
328 3.2944 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.034 26.560 -0.002 0.001 -0.001 -0.004 0.001 -0.001
26.560 37.065 -0.003 0.001 -0.001 -0.005 0.001 -0.002
-0.002 -0.003 4.269 -0.000 0.000 7.960 -0.001 0.000
0.001 0.001 -0.000 4.270 0.000 -0.001 7.961 0.000
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0.001 0.001 -0.001 7.961 0.000 -0.001 14.854 0.000
-0.001 -0.002 0.000 0.000 7.961 0.001 0.000 14.853
total augmentation occupancy for first ion, spin component: 1
5.797 -2.225 0.008 0.009 0.054 0.003 -0.011 -0.018
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0.008 0.028 3.281 -0.162 -0.038 -0.794 0.050 0.008
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1238
FORLOC: cpu time 0.2398: real time 0.2398
FORNL : cpu time 0.4150: real time 0.4174
STRESS: cpu time 1.2794: real time 1.2839
FORCOR: cpu time 0.4577: real time 0.4576
FORHAR: cpu time 0.2791: real time 0.2790
MIXING: cpu time 0.0085: real time 0.0085
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37481.49461 38802.63910-47977.17942 -7.07569 -118.49639 84.78741
Hartree 41081.52675 41707.86090-39866.13796 -6.80991 -67.77396 18.89256
E(xc) -1670.04619 -1671.51550 -1670.40330 -0.02858 -0.05639 -0.44217
Local -85112.24603-87153.70837 81292.44046 13.88894 187.13004 -113.41611
n-local 5045.40133 5147.42382 5019.81301 0.37623 -5.10382 16.20076
augment -575.46743 -593.76126 -577.67974 -0.04831 0.94862 -1.66494
Kinetic 3598.34794 3680.36490 3648.43993 0.52521 6.08671 -5.64673
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.3372329 42.9553738 -7.0552433 0.8279016 2.7348175 -1.2892179
in kB -8.8974869 13.9807448 -2.2962798 0.2694583 0.8901048 -0.4196035
external PRESSURE = 0.9289927 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.749E+01 -.119E+02 -.137E+03 0.780E+01 0.127E+02 0.137E+03 -.293E+00 -.799E+00 0.167E+00 -.391E-02 0.193E-03 -.302E-02
-.110E+01 -.832E+00 0.148E+03 0.993E+00 0.944E+00 -.148E+03 -.613E-02 -.125E+00 -.361E+00 -.850E-02 0.810E-02 -.521E-03
-.261E+01 -.843E+00 0.237E+03 0.258E+01 0.898E+00 -.238E+03 0.280E-01 -.625E-01 0.454E+00 -.433E-02 0.126E-01 -.267E-02
0.872E+00 -.332E+01 -.245E+03 -.104E+01 0.328E+01 0.244E+03 0.145E+00 -.105E-01 0.721E+00 -.332E-02 0.188E-02 -.130E-02
-.979E+01 -.595E+01 -.409E+02 0.985E+01 0.636E+01 0.400E+02 -.109E+00 -.398E+00 0.102E+01 -.298E-02 -.100E-02 -.140E-02
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0.184E+00 -.417E+02 0.557E+02 -.250E+00 0.420E+02 -.561E+02 0.647E-01 -.208E+00 0.358E+00 0.273E-02 -.663E-02 -.665E-02
-.217E+02 0.348E+01 0.799E+02 0.220E+02 -.303E+01 -.809E+02 0.186E+00 -.444E+00 0.763E+00 0.340E-03 -.972E-02 -.109E-01
-.168E+00 0.749E-02 0.319E+03 0.171E+00 0.228E-01 -.322E+03 0.148E-02 -.413E-01 0.219E+01 0.614E-02 -.186E-01 -.123E-02
-.632E+02 -.341E+02 -.386E+03 0.642E+02 0.338E+02 0.388E+03 -.101E+01 0.364E+00 -.135E+01 -.739E-03 -.841E-03 -.546E-03
-.594E+01 0.302E+01 -.482E+03 0.575E+01 -.660E+00 0.474E+03 0.173E+00 -.229E+01 0.732E+01 -.313E-03 -.119E-01 -.178E-01
-----------------------------------------------------------------------------------------------
0.151E+02 0.449E+01 -.662E+02 -.433E-12 -.185E-12 0.284E-12 -.151E+02 -.447E+01 0.667E+02 0.178E-02 -.692E-02 -.507E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.95088 1.97708 12.50620 0.014120 -0.015906 -0.022267
2.88020 1.92013 8.39306 -0.122241 -0.004953 0.019160
0.96007 1.92013 7.02047 0.001217 0.005447 -0.113896
2.87957 1.82131 13.87751 -0.030049 -0.051730 0.008542
0.96320 -0.03145 11.17715 -0.042652 0.009865 0.081751
2.88020 0.00000 9.74976 -0.329534 -0.052109 -0.047686
0.96007 0.00000 5.64686 0.034398 -0.009905 0.104014
2.29820 -0.06105 15.18552 -0.015485 -0.006567 0.171841
0.93892 5.70249 12.59411 0.003197 0.021579 0.030711
2.88020 5.76040 8.39306 -0.037353 -0.027929 0.048996
0.96007 5.76040 7.02047 -0.013263 -0.030307 0.023135
2.95514 5.69558 13.89172 0.011533 -0.026237 -0.032637
0.95958 3.85564 11.11276 0.020136 0.020677 0.010626
2.88020 3.84027 9.74976 -0.002302 -0.002214 -0.025856
0.96007 3.84027 5.64686 0.044277 -0.001727 0.052593
3.99199 3.74464 14.63255 -0.067813 -0.056688 -0.015309
0.96904 9.52628 12.60806 0.001969 -0.007927 0.004710
2.88020 9.60067 8.39306 -0.008148 0.019717 0.063635
0.96007 9.60067 7.02047 -0.044711 0.045626 0.073688
2.98371 9.56253 13.88315 0.028903 0.034788 -0.032329
0.95403 7.61953 11.19451 -0.015868 0.017801 0.009693
2.88020 7.68054 9.74976 -0.323923 -0.034414 0.060497
0.96007 7.68054 5.64686 0.016322 -0.011397 -0.107210
4.04799 7.61930 14.59812 -0.036841 -0.027919 -0.020717
0.97364 13.29190 12.47953 0.018031 0.045119 -0.000034
2.88020 13.44094 8.39306 -0.145540 0.016867 0.045824
0.96007 13.44094 7.02047 -0.036009 0.063429 -0.087805
2.89111 13.42992 13.87236 -0.061822 0.084187 0.006569
0.94833 11.40413 11.12432 0.023537 0.011092 0.047277
2.88020 11.52081 9.74976 -0.058100 -0.159541 -0.021416
0.96007 11.52081 5.64686 0.030788 -0.012500 0.024916
3.99458 11.50954 14.66482 -0.056282 0.065067 -0.060215
4.82079 1.81803 12.47954 -0.011184 -0.019622 0.008315
6.72047 1.92013 8.39306 0.123255 0.005025 0.012490
4.80034 1.92013 7.02047 0.030895 -0.006208 -0.019071
6.71592 1.97827 13.87632 -0.003498 -0.014841 0.018027
4.79970 -0.01561 11.05436 -0.011015 -0.001821 -0.024613
6.72047 0.00000 9.74976 0.329125 -0.053241 0.006140
4.80034 0.00000 5.64686 0.003551 -0.010411 0.007085
7.65664 -0.05657 14.59984 0.006894 0.027167 -0.009685
4.85896 5.73124 12.38990 -0.031429 -0.006680 -0.003788
6.72047 5.76040 8.39306 0.050514 -0.004099 0.023978
4.80034 5.76040 7.02047 -0.019823 0.000971 -0.069332
6.63627 5.71524 13.93672 -0.004739 -0.026560 0.019237
4.79830 3.76514 11.11477 0.011338 -0.006289 -0.019834
6.72047 3.84027 9.74976 -0.013764 -0.032379 0.014293
4.80034 3.84027 5.64686 -0.000357 0.010623 0.015305
6.22236 3.80900 15.32672 -0.038721 -0.031005 -0.041307
4.85650 9.60625 12.36616 -0.007936 -0.012099 0.009463
6.72047 9.60067 8.39306 0.013317 -0.021306 0.041452
4.80034 9.60067 7.02047 -0.017823 -0.001903 -0.039341
6.60432 9.58107 13.94278 0.010249 0.008073 0.002481
4.80515 7.66461 11.06681 0.016518 0.013613 -0.007042
6.72047 7.68054 9.74976 0.364698 0.029370 0.021242
4.80034 7.68054 5.64686 0.052246 -0.007289 0.106010
6.25334 7.64219 15.28343 -0.004260 0.006439 0.008173
4.82136 13.50876 12.47527 -0.010328 0.028971 -0.000515
6.72047 13.44094 8.39306 0.144005 -0.007245 0.018220
4.80034 13.44094 7.02047 0.029084 0.001158 0.003645
6.69401 13.28907 13.89063 0.015349 0.016495 -0.007520
4.80205 11.57575 11.10978 -0.010421 -0.005881 0.000534
6.72047 11.52081 9.74976 0.115057 -0.112698 0.031975
4.80034 11.52081 5.64686 -0.004262 -0.029639 -0.014255
6.22431 11.47399 15.36753 -0.043477 0.015139 -0.047887
8.65017 1.98130 12.48949 -0.003259 -0.037502 -0.009906
10.56074 1.92013 8.39306 -0.154689 -0.006797 -0.040206
8.64061 1.92013 7.02047 -0.053899 0.014306 -0.104668
10.46950 1.68070 13.96531 0.001192 0.038180 -0.027788
8.63990 -0.02970 11.18352 -0.004196 0.011335 0.006138
10.56074 0.00000 9.74976 -0.449952 -0.021276 0.008950
8.64061 0.00000 5.64686 0.026934 -0.006760 0.076870
9.86407 -0.12952 15.37426 0.038107 0.070278 -0.024287
8.60861 5.73019 12.58400 0.024188 -0.023834 0.009477
10.56074 5.76040 8.39306 0.070767 -0.038061 0.021186
8.64061 5.76040 7.02047 0.033425 -0.021824 0.027256
10.68004 5.62942 13.74435 0.010829 -0.011297 0.023245
8.64716 3.87509 11.11615 -0.021098 -0.013988 0.001932
10.56074 3.84027 9.74976 -0.093708 -0.124649 -0.071083
8.64061 3.84027 5.64686 0.001519 -0.024200 0.035488
11.56775 3.63426 14.58904 0.031512 0.005769 0.043881
8.60401 9.54443 12.63012 -0.001539 0.008024 0.012056
10.56074 9.60067 8.39306 0.192657 -0.016092 0.054080
8.64061 9.60067 7.02047 0.010817 0.043021 0.075534
10.47030 9.44611 14.20345 0.046268 0.031056 -0.018196
8.64289 7.65159 11.19838 -0.023098 -0.013759 -0.034820
10.56074 7.68054 9.74976 -0.569721 0.052756 0.217956
8.64061 7.68054 5.64686 -0.017122 -0.016591 -0.091330
11.27851 7.44178 15.22064 -0.034989 -0.003416 -0.006312
8.63895 13.31710 12.49902 -0.001727 0.017721 0.007884
10.56074 13.44094 8.39306 -0.159768 0.002341 -0.069465
8.64061 13.44094 7.02047 -0.040862 0.082251 -0.087525
10.52726 13.45822 13.92406 0.017656 -0.009561 0.044633
8.65725 11.42365 11.14249 -0.039958 -0.014776 0.008748
10.56074 11.52081 9.74976 -0.503272 -0.021738 -0.205861
8.64061 11.52081 5.64686 0.011911 -0.009112 0.031161
11.23079 11.49999 15.18831 0.047651 0.023302 -0.058154
12.45247 1.77103 12.59544 0.063199 0.025147 0.000788
14.40101 1.92013 8.39306 0.141460 0.036122 -0.061630
12.48088 1.92013 7.02047 0.049661 -0.017918 0.048622
14.39085 1.92693 13.93682 0.034794 0.077349 -0.035316
12.47655 0.07861 11.03977 0.007377 0.027060 -0.036256
14.40101 0.00000 9.74976 0.408946 0.028527 0.077427
12.48088 0.00000 5.64686 -0.000880 -0.003100 -0.054054
0.05873 -0.07073 14.58574 -0.042173 0.066574 0.128784
12.51606 5.47386 12.26597 -0.014782 -0.075046 0.029190
14.40101 5.76040 8.39306 -0.072955 -0.017297 0.009949
12.48088 5.76040 7.02047 -0.019349 0.017418 -0.016257
14.26359 5.50984 13.84657 0.036543 0.026100 0.056670
12.47712 3.55298 11.06786 0.014091 0.059769 0.027317
14.40101 3.84027 9.74976 0.042397 -0.218783 -0.060848
12.48088 3.84027 5.64686 -0.033000 0.012729 -0.035501
13.79508 3.73719 15.39032 0.032956 -0.068963 -0.029004
12.52036 8.07052 13.22054 0.004562 0.062796 0.047667
14.40101 9.60067 8.39306 -0.163327 -0.018347 0.052768
12.48088 9.60067 7.02047 -0.028029 -0.000333 -0.022791
14.50921 9.44740 14.22977 -0.012629 -0.005279 -0.027030
12.48953 7.38835 11.00760 -0.017199 0.042268 -0.068139
14.40101 7.68054 9.74976 0.603029 0.068597 0.147743
12.48088 7.68054 5.64686 0.057715 -0.008677 0.067722
13.74543 7.42390 15.21406 0.027514 0.030128 -0.071438
12.46501 13.73675 12.56236 0.003907 0.054678 -0.015459
14.40101 13.44094 8.39306 0.157374 -0.008657 -0.101116
12.48088 13.44094 7.02047 0.031741 0.004161 0.077301
14.39725 13.31036 13.87270 0.026544 0.053950 -0.015762
12.47946 12.05675 10.89877 0.001708 0.025753 0.016650
14.40101 11.52081 9.74976 0.437464 0.001001 -0.255597
12.48088 11.52081 5.64686 0.010347 -0.029643 -0.057099
13.71069 11.46562 15.27543 -0.053989 0.057783 -0.046008
12.49927 10.67440 12.94560 -0.011142 0.055905 -0.000848
-----------------------------------------------------------------------------------
total drift: 0.026171 0.010824 0.006634
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.8201640713 eV
energy without entropy= -640.8372363280 energy(sigma->0) = -640.82585482
d Force = 0.1365561E-01[ 0.112E-01, 0.162E-01] d Energy = 0.1363057E-01 0.250E-04
d Force = 0.3301178E+00[ 0.343E+00, 0.318E+00] d Ewald = 0.3302281E+00-0.110E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2498: real time 0.2497
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.013631 1 .order -0.013656 -0.016160 -0.011151
(g-gl).g = 0.174E-01 g.g = 0.200E-01 gl.gl = 0.224E-01
g(Force) = 0.200E-01 g(Stress)= 0.000E+00 ortho = 0.507E-03
gamma = 0.77639
trial = 0.79066
opt step = 2.55087 (harmonic = 2.55087) maximal distance =0.08767951
next E = -640.832602 (d E = -0.02607)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1948: real time 0.1947
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4460: real time 0.4516
LOOP+: cpu time 21.2688: real time 21.4075
----------------------------------------- Iteration 85( 1) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2172
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3308: real time 2.3457
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1165: real time 0.1239
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.7011: real time 2.7234
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5806690E-02 (-0.1788003E+00)
number of electron 525.9999808 magnetization
augmentation part -22.6651555 magnetization
free energy = -0.640825969019E+03 energy without entropy= -0.640840394561E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2172
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6117: real time 2.6259
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1159: real time 0.1234
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 2.9813: real time 3.0029
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.6117728E-02 (-0.8656521E-02)
number of electron 525.9999808 magnetization
augmentation part -22.6676712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9352
0.9352
free energy = -0.640832086747E+03 energy without entropy= -0.640848037408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7898: real time 2.8034
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1160: real time 0.1232
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.1601: real time 3.1808
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1622017E-03 (-0.6666584E-03)
number of electron 525.9999808 magnetization
augmentation part -22.6683870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9667
0.9667 0.9667
free energy = -0.640831924546E+03 energy without entropy= -0.640846468677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 4) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.6778: real time 2.6917
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1236
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0483: real time 3.0694
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.8218049E-05 (-0.1807999E-03)
number of electron 525.9999808 magnetization
augmentation part -22.6681513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0714
1.3143 1.3143 0.5857
free energy = -0.640831932764E+03 energy without entropy= -0.640848096043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 5) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2170
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6620: real time 2.6756
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1161: real time 0.1235
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.0324: real time 3.0534
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1167543E-04 (-0.2017185E-03)
number of electron 525.9999808 magnetization
augmentation part -22.6681607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1096
2.0858 1.1338 0.8596 0.3594
free energy = -0.640831944439E+03 energy without entropy= -0.640847182696E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 6) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2170
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7032: real time 2.7170
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1231
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 3.0742: real time 3.0949
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.8354594E-04 (-0.1568872E-03)
number of electron 525.9999808 magnetization
augmentation part -22.6682974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0695
2.4462 1.0353 1.0353 0.5367 0.2941
free energy = -0.640831860893E+03 energy without entropy= -0.640846966849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 7) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2183
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6610: real time 2.6746
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1231
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 3.0339: real time 3.0544
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.3867505E-04 (-0.3754440E-04)
number of electron 525.9999808 magnetization
augmentation part -22.6682689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9994
2.4730 1.0393 1.0393 0.7511 0.3979 0.2958
free energy = -0.640831822218E+03 energy without entropy= -0.640847204766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 8) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.1577: real time 2.1714
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 2.4044: real time 2.4180
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.5725349E-05 (-0.5560002E-05)
number of electron 525.9999808 magnetization
augmentation part -22.6682689 magnetization
free energy = -0.640831816493E+03 energy without entropy= -0.640847266191E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5499 2 -88.3050 3 -88.0079 4 -88.5835 5 -88.6148
6 -88.2936 7 -88.3796 8 -88.2901 9 -88.8022 10 -88.2932
11 -88.0098 12 -88.7028 13 -88.3793 14 -88.2925 15 -88.3610
16 -89.0140 17 -89.0403 18 -88.3013 19 -88.0305 20 -88.7203
21 -88.6604 22 -88.3597 23 -88.3119 24 -89.1486 25 -88.6451
26 -88.3199 27 -88.0176 28 -88.5977 29 -88.5282 30 -88.3592
31 -88.3612 32 -89.0674 33 -88.4650 34 -88.2694 35 -88.0308
36 -88.4863 37 -88.1741 38 -88.3001 39 -88.3303 40 -88.9438
41 -88.4811 42 -88.2939 43 -88.0298 44 -88.4953 45 -88.3705
46 -88.2820 47 -88.3460 48 -88.1804 49 -88.4623 50 -88.2889
51 -88.0331 52 -88.5126 53 -88.2424 54 -88.3076 55 -88.4121
56 -88.1099 57 -88.4566 58 -88.2822 59 -88.0413 60 -88.4969
61 -88.3735 62 -88.3327 63 -88.3635 64 -88.1887 65 -88.4932
66 -88.3030 67 -87.9876 68 -88.6121 69 -88.5682 70 -88.3331
71 -88.3557 72 -88.2126 73 -88.6528 74 -88.3384 75 -88.0106
76 -88.7326 77 -88.3691 78 -88.3328 79 -88.3433 80 -88.9943
81 -88.8491 82 -88.3835 83 -88.0382 84 -89.4560 85 -88.5759
86 -88.4615 87 -88.3260 88 -89.0653 89 -88.5540 90 -88.3367
91 -88.0053 92 -88.7197 93 -88.4748 94 -88.4555 95 -88.3753
96 -88.9864 97 -88.5083 98 -88.2906 99 -88.0231 100 -88.5230
101 -88.2442 102 -88.3561 103 -88.3271 104 -88.9819 105 -88.3036
106 -88.3582 107 -88.0244 108 -88.7223 109 -88.3405 110 -88.3350
111 -88.3513 112 -88.2091 113 -89.3730 114 -88.3886 115 -88.0346
116 -89.4668 117 -88.5353 118 -88.4533 119 -88.3871 120 -89.0021
121 -88.6106 122 -88.3284 123 -88.0395 124 -88.7678 125 -88.8201
126 -88.4735 127 -88.3381 128 -89.0504 129-106.5698
E-fermi : 0.6281 XC(G=0): -5.7630 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0525 2.00000
2 -21.0297 2.00000
3 -21.0237 2.00000
4 -20.9947 2.00000
5 -20.9868 2.00000
6 -11.7333 2.00000
7 -11.0445 2.00000
8 -10.8786 2.00000
9 -10.7622 2.00000
10 -10.5030 2.00000
11 -10.4797 2.00000
12 -10.3996 2.00000
13 -10.3120 2.00000
14 -10.0545 2.00000
15 -10.0236 2.00000
16 -9.9954 2.00000
17 -9.9461 2.00000
18 -9.8899 2.00000
19 -9.7528 2.00000
20 -9.5814 2.00000
21 -9.5622 2.00000
22 -9.4036 2.00000
23 -9.3717 2.00000
24 -9.3512 2.00000
25 -9.3095 2.00000
26 -9.2090 2.00000
27 -9.1862 2.00000
28 -9.0120 2.00000
29 -8.9998 2.00000
30 -8.9906 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1165: real time 0.1241
FORLOC: cpu time 0.2398: real time 0.2398
FORNL : cpu time 0.4137: real time 0.4162
STRESS: cpu time 1.2811: real time 1.2859
FORCOR: cpu time 0.4583: real time 0.4582
FORHAR: cpu time 0.2785: real time 0.2785
MIXING: cpu time 0.0094: real time 0.0094
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37479.81509 38802.73718-47976.41783 -6.86794 -119.25865 84.22220
Hartree 41081.44773 41707.09606-39866.58822 -6.73547 -68.31242 19.16941
E(xc) -1669.99724 -1671.47986 -1670.35292 -0.02753 -0.06527 -0.44684
Local -85110.54550-87152.85859 81292.31695 13.62819 188.39375 -113.35294
n-local 5045.04890 5147.54609 5019.88678 0.38038 -4.95851 16.21032
augment -575.49195 -593.81414 -577.74106 -0.04924 0.91941 -1.66460
Kinetic 3598.50076 3679.90825 3648.12222 0.53091 6.26382 -5.62095
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.5704326 42.7867683 -7.1223003 0.8592933 2.9821285 -1.4833902
in kB -8.9733867 13.9258685 -2.3181049 0.2796754 0.9705975 -0.4828010
external PRESSURE = 0.8781256 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
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length of vectors
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-----------------------------------------------------------------------------------------------
0.150E+02 0.453E+01 -.655E+02 0.398E-12 -.746E-13 0.284E-12 -.150E+02 -.451E+01 0.653E+02 0.217E-02 -.102E-01 0.270E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96038 1.98117 12.49986 -0.019528 -0.007607 0.032468
2.88020 1.92013 8.39306 -0.130277 -0.005917 0.017442
0.96007 1.92013 7.02047 0.002788 0.006792 -0.113564
2.87653 1.79505 13.88398 -0.011612 -0.012402 0.010375
0.96254 -0.03331 11.18634 -0.039266 0.010733 -0.003613
2.88020 0.00000 9.74976 -0.364970 -0.057662 -0.037054
0.96007 0.00000 5.64686 0.031879 -0.010157 0.103068
2.31182 -0.06283 15.24602 -0.055609 -0.019170 0.079949
0.94122 5.70063 12.59428 -0.006167 0.024798 0.020897
2.88020 5.76040 8.39306 -0.037307 -0.026546 0.043979
0.96007 5.76040 7.02047 -0.013664 -0.030276 0.022824
2.95728 5.68430 13.88746 0.009653 0.001859 -0.012570
0.96196 3.85803 11.10653 0.005484 0.015907 0.046217
2.88020 3.84027 9.74976 0.034857 0.004024 -0.051569
0.96007 3.84027 5.64686 0.043330 -0.001183 0.052655
3.98095 3.72613 14.63131 -0.060371 -0.051158 -0.036128
0.97309 9.52321 12.60884 -0.014818 -0.002509 0.022335
2.88020 9.60067 8.39306 -0.008773 0.017873 0.060814
0.96007 9.60067 7.02047 -0.045772 0.046794 0.073817
2.98770 9.56507 13.88121 0.034291 0.025366 -0.016809
0.95435 7.62008 11.19513 -0.017410 -0.010297 0.002879
2.88020 7.68054 9.74976 -0.320604 -0.034511 0.059906
0.96007 7.68054 5.64686 0.017300 -0.011518 -0.108462
4.04581 7.61396 14.59623 -0.037938 -0.019997 -0.019952
0.97415 13.28861 12.48229 0.018192 0.010484 -0.001621
2.88020 13.44094 8.39306 -0.151139 0.017384 0.044881
0.96007 13.44094 7.02047 -0.034111 0.062614 -0.090192
2.88762 13.44918 13.87647 -0.061882 0.099191 0.024893
0.94961 11.39888 11.12494 0.011406 0.058153 0.046600
2.88020 11.52081 9.74976 -0.055401 -0.164108 -0.019069
0.96007 11.52081 5.64686 0.030830 -0.013203 0.027449
3.98748 11.52510 14.65367 -0.052104 0.007969 -0.053081
4.81842 1.81512 12.48092 -0.034490 -0.006159 -0.001639
6.72047 1.92013 8.39306 0.125101 0.004206 0.011615
4.80034 1.92013 7.02047 0.031783 -0.008898 -0.018732
6.71123 1.97385 13.87676 0.053680 -0.033094 -0.009051
4.79839 -0.01576 11.05030 0.006910 -0.000635 0.002134
6.72047 0.00000 9.74976 0.337476 -0.055289 0.005005
4.80034 0.00000 5.64686 0.004903 -0.010753 0.007180
7.65690 -0.05800 14.60202 0.012671 0.010537 -0.019165
4.85888 5.72936 12.39104 -0.013968 0.013307 -0.022560
6.72047 5.76040 8.39306 0.052809 -0.004139 0.022952
4.80034 5.76040 7.02047 -0.019347 0.001823 -0.069019
6.63678 5.71121 13.93879 -0.002963 -0.013642 -0.014723
4.79834 3.76523 11.11471 0.006331 -0.034877 -0.005279
6.72047 3.84027 9.74976 -0.026139 -0.033461 0.003699
4.80034 3.84027 5.64686 -0.004092 0.011545 0.017032
6.21223 3.80377 15.31704 -0.035473 -0.026658 -0.006878
4.86007 9.60482 12.36722 -0.015129 -0.026655 -0.012905
6.72047 9.60067 8.39306 0.017624 -0.020174 0.042318
4.80034 9.60067 7.02047 -0.017473 -0.001497 -0.037610
6.60720 9.58061 13.94482 -0.015618 -0.008879 0.004732
4.80670 7.66308 11.06436 0.004447 0.016122 0.038498
6.72047 7.68054 9.74976 0.365187 0.022043 -0.004659
4.80034 7.68054 5.64686 0.050394 -0.007435 0.101759
6.25217 7.63838 15.28274 -0.014114 0.021450 0.001148
4.82046 13.51179 12.47660 -0.042588 0.003955 -0.033493
6.72047 13.44094 8.39306 0.145285 -0.007555 0.017223
4.80034 13.44094 7.02047 0.029465 0.002644 0.002963
6.69238 13.28722 13.88660 0.057446 0.044079 0.017549
4.80138 11.57385 11.10974 -0.001259 0.022160 0.024903
6.72047 11.52081 9.74976 0.109999 -0.111561 0.036156
4.80034 11.52081 5.64686 -0.006856 -0.030734 -0.013863
6.21397 11.47529 15.36062 -0.035068 0.020013 -0.037312
8.64676 1.97723 12.48317 0.003933 -0.025799 0.072235
10.56074 1.92013 8.39306 -0.152663 -0.005677 -0.038787
8.64061 1.92013 7.02047 -0.053623 0.017027 -0.106296
10.47209 1.68075 13.95888 -0.022706 0.032419 -0.044940
8.63896 -0.03213 11.18611 0.006600 -0.011344 -0.038154
10.56074 0.00000 9.74976 -0.458470 -0.023821 0.018313
8.64061 0.00000 5.64686 0.026658 -0.006093 0.078720
9.86831 -0.12467 15.37350 0.030360 0.043841 -0.029983
8.60875 5.72464 12.58139 0.007325 -0.003916 0.034855
10.56074 5.76040 8.39306 0.069090 -0.037036 0.019929
8.64061 5.76040 7.02047 0.032647 -0.022702 0.026798
10.67870 5.62521 13.74379 0.029935 -0.052807 0.028486
8.64571 3.87167 11.11529 -0.008640 -0.011844 -0.019473
10.56074 3.84027 9.74976 -0.097459 -0.125386 -0.072738
8.64061 3.84027 5.64686 0.003024 -0.024481 0.036304
11.56957 3.62879 14.59444 0.030644 0.040235 0.031034
8.60172 9.54347 12.62855 0.032695 -0.032582 0.017273
10.56074 9.60067 8.39306 0.189517 -0.014502 0.051770
8.64061 9.60067 7.02047 0.009889 0.043380 0.076675
10.47151 9.44248 14.20387 0.017341 0.017480 -0.034963
8.64183 7.64706 11.19458 -0.014675 0.010863 0.008956
10.56074 7.68054 9.74976 -0.574468 0.052131 0.202449
8.64061 7.68054 5.64686 -0.015498 -0.016471 -0.092263
11.27584 7.43381 15.22022 -0.011670 0.027759 0.016070
8.64133 13.31535 12.50085 0.014424 0.014529 0.028580
10.56074 13.44094 8.39306 -0.163753 0.006479 -0.071468
8.64061 13.44094 7.02047 -0.041358 0.078729 -0.090478
10.53351 13.45670 13.92879 -0.048399 0.012388 0.008900
8.65639 11.42133 11.14400 -0.027278 0.007916 -0.010647
10.56074 11.52081 9.74976 -0.518918 -0.028734 -0.203762
8.64061 11.52081 5.64686 0.013583 -0.008206 0.032555
11.23331 11.49565 15.18126 0.046542 0.041247 -0.010376
12.45750 1.77590 12.59045 0.066955 -0.043519 0.001010
14.40101 1.92013 8.39306 0.143326 0.036163 -0.059126
12.48088 1.92013 7.02047 0.049811 -0.021649 0.046872
14.39695 1.92999 13.93198 0.033499 0.067008 -0.089980
12.47808 0.07432 11.03800 -0.017763 0.083500 -0.006275
14.40101 0.00000 9.74976 0.435487 0.021005 0.089731
12.48088 0.00000 5.64686 0.000091 -0.002202 -0.054700
0.08204 -0.06435 14.55613 -0.038513 0.026563 0.210102
12.51470 5.45873 12.26810 0.027472 0.245995 0.083850
14.40101 5.76040 8.39306 -0.069818 -0.017086 0.008382
12.48088 5.76040 7.02047 -0.017449 0.018745 -0.014572
14.26800 5.50614 13.85025 -0.006062 -0.003262 0.042402
12.47747 3.55733 11.06893 0.012254 -0.081009 -0.082721
14.40101 3.84027 9.74976 0.034753 -0.216939 -0.074924
12.48088 3.84027 5.64686 -0.030602 0.012814 -0.034466
13.80036 3.72743 15.39754 0.025726 -0.016519 -0.044040
12.51671 8.07614 13.22583 0.014435 -0.004543 -0.068318
14.40101 9.60067 8.39306 -0.161606 -0.019241 0.051783
12.48088 9.60067 7.02047 -0.025464 -0.001695 -0.021514
14.50946 9.44167 14.22970 -0.012354 0.080230 -0.039134
12.48874 7.38878 11.00479 -0.004788 -0.064556 0.102363
14.40101 7.68054 9.74976 0.605217 0.072010 0.145869
12.48088 7.68054 5.64686 0.052013 -0.009521 0.062176
13.74856 7.42277 15.21184 -0.008272 -0.010674 -0.048346
12.46472 13.73268 12.55840 0.029379 0.086894 0.030112
14.40101 13.44094 8.39306 0.164237 -0.005539 -0.101206
12.48088 13.44094 7.02047 0.031652 0.001273 0.076733
14.39667 13.31491 13.87506 0.026736 0.073492 -0.059876
12.47964 12.06009 10.89505 -0.003582 -0.008913 0.009361
14.40101 11.52081 9.74976 0.456356 -0.002667 -0.253993
12.48088 11.52081 5.64686 0.013037 -0.029561 -0.056485
13.70932 11.46896 15.27157 -0.030124 0.004616 -0.035726
12.49747 10.67617 12.94248 0.021108 0.050249 -0.020666
-----------------------------------------------------------------------------------
total drift: 0.028878 0.004876 0.013755
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.8318164927 eV
energy without entropy= -640.8472661905 energy(sigma->0) = -640.83696639
d Force = 0.1131789E-01[-0.219E-02, 0.248E-01] d Energy = 0.1165242E-01-0.335E-03
d Force = 0.8185747E+00[ 0.875E+00, 0.763E+00] d Ewald = 0.8199409E+00-0.137E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2501: real time 0.2501
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1954: real time 0.1954
FEWALD: cpu time 0.0141: real time 0.0141
ORTHCH: cpu time 0.4442: real time 0.4501
LOOP+: cpu time 27.1812: real time 27.3632
----------------------------------------- Iteration 86( 1) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.2990: real time 2.3130
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1168: real time 0.1245
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6697: real time 2.6913
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1043610E-01 (-0.6620347E-01)
number of electron 525.9999826 magnetization
augmentation part -22.6677274 magnetization
free energy = -0.640842258322E+03 energy without entropy= -0.640854694193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
POTLOK: cpu time 0.2159: real time 0.2159
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6566: real time 2.6708
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1243
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0250: real time 3.0473
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2242404E-02 (-0.2981545E-02)
number of electron 525.9999826 magnetization
augmentation part -22.6687697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9565
0.9565
free energy = -0.640844500726E+03 energy without entropy= -0.640857723951E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
POTLOK: cpu time 0.2164: real time 0.2163
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7276: real time 2.7426
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1235
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.0965: real time 3.1190
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1127870E-03 (-0.1940295E-03)
number of electron 525.9999826 magnetization
augmentation part -22.6690387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9824
0.9824 0.9824
free energy = -0.640844387939E+03 energy without entropy= -0.640857003474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7138: real time 2.7272
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1232
MIXING: cpu time 0.0076: real time 0.0077
--------------------------------------------
LOOP: cpu time 3.0846: real time 3.1047
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3525441E-04 (-0.7515636E-04)
number of electron 525.9999826 magnetization
augmentation part -22.6689600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0171
1.2921 1.2921 0.4671
free energy = -0.640844423193E+03 energy without entropy= -0.640858025865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 5) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2177
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7143: real time 2.7275
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1164: real time 0.1239
MIXING: cpu time 0.0081: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.0861: real time 3.1067
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.5450407E-04 (-0.5791384E-04)
number of electron 525.9999826 magnetization
augmentation part -22.6688708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0920
2.0990 1.1173 0.8411 0.3107
free energy = -0.640844368689E+03 energy without entropy= -0.640857456905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 6) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2177
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7311: real time 2.7445
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1231
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 3.1027: real time 3.1231
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1656780E-04 (-0.3798551E-04)
number of electron 525.9999826 magnetization
augmentation part -22.6689174 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0404
2.4233 1.0206 1.0206 0.4552 0.2820
free energy = -0.640844352121E+03 energy without entropy= -0.640857351119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 7) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2167
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.5675: real time 2.5813
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1168: real time 0.1247
MIXING: cpu time 0.0090: real time 0.0090
--------------------------------------------
LOOP: cpu time 2.9393: real time 2.9610
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1731445E-04 (-0.1146959E-04)
number of electron 525.9999826 magnetization
augmentation part -22.6689255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9821
2.4526 1.0306 1.0306 0.7195 0.3707 0.2888
free energy = -0.640844334807E+03 energy without entropy= -0.640857401712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 8) ---------------------------------------
POTLOK: cpu time 0.2165: real time 0.2164
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7627: real time 1.7767
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 2.0087: real time 2.0228
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.9488576E-06 (-0.1771356E-05)
number of electron 525.9999826 magnetization
augmentation part -22.6689255 magnetization
free energy = -0.640844333858E+03 energy without entropy= -0.640857480455E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5505 2 -88.3058 3 -88.0085 4 -88.5828 5 -88.6220
6 -88.2963 7 -88.3809 8 -88.2846 9 -88.8011 10 -88.2937
11 -88.0105 12 -88.7002 13 -88.3859 14 -88.2927 15 -88.3620
16 -89.0043 17 -89.0374 18 -88.3017 19 -88.0312 20 -88.7144
21 -88.6606 22 -88.3609 23 -88.3122 24 -89.1489 25 -88.6429
26 -88.3205 27 -88.0182 28 -88.5957 29 -88.5337 30 -88.3592
31 -88.3623 32 -89.0568 33 -88.4691 34 -88.2700 35 -88.0322
36 -88.4833 37 -88.1712 38 -88.3018 39 -88.3301 40 -88.9414
41 -88.4783 42 -88.2941 43 -88.0303 44 -88.4952 45 -88.3720
46 -88.2817 47 -88.3470 48 -88.1776 49 -88.4574 50 -88.2891
51 -88.0336 52 -88.5106 53 -88.2398 54 -88.3071 55 -88.4120
56 -88.1105 57 -88.4599 58 -88.2828 59 -88.0423 60 -88.4947
61 -88.3734 62 -88.3322 63 -88.3648 64 -88.1839 65 -88.4927
66 -88.3027 67 -87.9883 68 -88.6132 69 -88.5688 70 -88.3334
71 -88.3566 72 -88.2104 73 -88.6546 74 -88.3386 75 -88.0113
76 -88.7318 77 -88.3681 78 -88.3320 79 -88.3446 80 -88.9988
81 -88.8485 82 -88.3846 83 -88.0387 84 -89.4579 85 -88.5766
86 -88.4634 87 -88.3262 88 -89.0663 89 -88.5529 90 -88.3373
91 -88.0059 92 -88.7210 93 -88.4745 94 -88.4553 95 -88.3754
96 -88.9882 97 -88.5067 98 -88.2915 99 -88.0247 100 -88.5216
101 -88.2423 102 -88.3577 103 -88.3277 104 -89.0005 105 -88.3032
106 -88.3584 107 -88.0252 108 -88.7215 109 -88.3420 110 -88.3351
111 -88.3527 112 -88.2120 113 -89.3699 114 -88.3899 115 -88.0350
116 -89.4685 117 -88.5332 118 -88.4558 119 -88.3867 120 -89.0000
121 -88.6110 122 -88.3291 123 -88.0407 124 -88.7664 125 -88.8196
126 -88.4740 127 -88.3393 128 -89.0523 129-106.5716
E-fermi : 0.6273 XC(G=0): -5.7631 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0548 2.00000
2 -21.0320 2.00000
3 -21.0260 2.00000
4 -20.9967 2.00000
5 -20.9890 2.00000
6 -11.7346 2.00000
7 -11.0444 2.00000
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24 -9.3509 2.00000
25 -9.3101 2.00000
26 -9.2109 2.00000
27 -9.1877 2.00000
28 -9.0122 2.00000
29 -8.9999 2.00000
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31 -8.9241 2.00000
32 -8.8909 2.00000
33 -8.8505 2.00000
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35 -8.7785 2.00000
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37 -8.6500 2.00000
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92 -5.6453 2.00000
93 -5.6138 2.00000
94 -5.5695 2.00000
95 -5.5502 2.00000
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97 -5.5130 2.00000
98 -5.4527 2.00000
99 -5.3839 2.00000
100 -5.2818 2.00000
101 -5.2538 2.00000
102 -5.2500 2.00000
103 -5.2361 2.00000
104 -5.0924 2.00000
105 -4.9909 2.00000
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107 -4.7722 2.00000
108 -4.6252 2.00000
109 -4.5400 2.00000
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112 -4.3832 2.00000
113 -4.3807 2.00000
114 -4.3334 2.00000
115 -4.3234 2.00000
116 -4.2626 2.00000
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119 -4.0285 2.00000
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235 -0.1378 2.00000
236 -0.1080 2.00000
237 -0.0525 2.00002
238 -0.0084 2.00007
239 0.0056 2.00010
240 0.0379 2.00025
241 0.0537 2.00038
242 0.0691 2.00057
243 0.0797 2.00075
244 0.1223 2.00207
245 0.1446 2.00338
246 0.1686 2.00554
247 0.1856 2.00770
248 0.2104 2.01205
249 0.3606 2.06779
250 0.3669 2.06926
251 0.3745 2.07046
252 0.3911 2.07030
253 0.4058 2.06601
254 0.4259 2.05169
255 0.4807 1.94180
256 0.4863 1.92340
257 0.4911 1.90621
258 0.4986 1.87714
259 0.5087 1.83408
260 0.5206 1.77590
261 0.5505 1.60025
262 0.5514 1.59436
263 0.5579 1.55050
264 0.5663 1.49094
265 0.7462 0.16500
266 0.7858 0.02391
267 0.8739 -0.07090
268 0.9624 -0.03925
269 1.1497 -0.00138
270 1.2093 -0.00031
271 1.2982 -0.00002
272 1.3170 -0.00001
273 1.3436 -0.00001
274 1.3719 -0.00000
275 1.3840 -0.00000
276 1.4541 -0.00000
277 1.4599 -0.00000
278 1.4760 -0.00000
279 1.5024 -0.00000
280 1.5327 -0.00000
281 1.5870 -0.00000
282 1.6068 -0.00000
283 1.7163 -0.00000
284 1.9068 -0.00000
285 1.9176 -0.00000
286 2.0544 -0.00000
287 2.0715 -0.00000
288 2.0974 -0.00000
289 2.1104 -0.00000
290 2.1375 -0.00000
291 2.2254 -0.00000
292 2.2704 -0.00000
293 2.2955 -0.00000
294 2.3061 -0.00000
295 2.3314 -0.00000
296 2.3867 -0.00000
297 2.4067 -0.00000
298 2.4655 -0.00000
299 2.4991 -0.00000
300 2.5741 -0.00000
301 2.5980 -0.00000
302 2.6155 -0.00000
303 2.6553 -0.00000
304 2.6630 -0.00000
305 2.7109 -0.00000
306 2.7438 -0.00000
307 2.7645 -0.00000
308 2.8150 -0.00000
309 2.8515 -0.00000
310 2.8776 -0.00000
311 2.9003 -0.00000
312 2.9113 -0.00000
313 2.9465 -0.00000
314 2.9877 -0.00000
315 3.0073 -0.00000
316 3.0444 -0.00000
317 3.0721 -0.00000
318 3.0771 -0.00000
319 3.0845 -0.00000
320 3.1221 -0.00000
321 3.1336 -0.00000
322 3.1541 -0.00000
323 3.1601 -0.00000
324 3.2099 -0.00000
325 3.2245 -0.00000
326 3.2488 -0.00000
327 3.2698 -0.00000
328 3.2962 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.000 -0.001 -0.004 0.000 -0.002
26.561 37.067 -0.003 0.000 -0.001 -0.005 0.000 -0.002
-0.002 -0.003 4.270 -0.000 0.000 7.961 -0.000 0.000
0.000 0.000 -0.000 4.270 0.000 -0.000 7.962 0.000
-0.001 -0.001 0.000 0.000 4.270 0.000 0.000 7.961
-0.004 -0.005 7.961 -0.000 0.000 14.854 -0.001 0.001
0.000 0.000 -0.000 7.962 0.000 -0.001 14.856 0.000
-0.002 -0.002 0.000 0.000 7.961 0.001 0.000 14.854
total augmentation occupancy for first ion, spin component: 1
5.831 -2.243 -0.027 0.017 0.037 0.015 -0.015 -0.012
-2.243 0.998 0.053 -0.022 -0.012 -0.020 0.014 0.003
-0.027 0.053 3.308 -0.182 -0.052 -0.805 0.056 0.013
0.017 -0.022 -0.182 3.189 0.012 0.057 -0.782 -0.005
0.037 -0.012 -0.052 0.012 3.126 0.012 -0.005 -0.751
0.015 -0.020 -0.805 0.057 0.012 0.205 -0.018 -0.003
-0.015 0.014 0.056 -0.782 -0.005 -0.018 0.200 0.001
-0.012 0.003 0.013 -0.005 -0.751 -0.003 0.001 0.189
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1164: real time 0.1232
FORLOC: cpu time 0.2400: real time 0.2400
FORNL : cpu time 0.4162: real time 0.4180
STRESS: cpu time 1.2816: real time 1.2857
FORCOR: cpu time 0.4580: real time 0.4579
FORHAR: cpu time 0.2787: real time 0.2786
MIXING: cpu time 0.0096: real time 0.0096
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37481.25799 38804.56807-47977.65498 -7.35115 -119.18836 84.28999
Hartree 41083.66857 41709.47188-39869.14327 -6.90437 -68.33723 19.29332
E(xc) -1669.99934 -1671.47358 -1670.35445 -0.02649 -0.06624 -0.45169
Local -85114.39264-87157.00830 81296.21965 14.28973 188.31410 -113.66787
n-local 5045.04744 5147.39323 5020.08615 0.32739 -4.93651 16.29883
augment -575.50348 -593.80706 -577.77544 -0.04430 0.91114 -1.67918
Kinetic 3598.63022 3679.89184 3647.99251 0.55909 6.31668 -5.57266
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.6394656 42.6878743 -6.9780442 0.8498989 3.0135838 -1.4892603
in kB -8.9958550 13.8936813 -2.2711537 0.2766178 0.9808353 -0.4847116
external PRESSURE = 0.8755576 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.845E+01 -.373E+01 -.248E+03 0.851E+01 0.367E+01 0.248E+03 -.271E-01 0.776E-01 0.188E+00 0.199E-02 0.598E-03 0.106E-03
-.122E+01 -.172E+02 -.230E+02 0.116E+01 0.176E+02 0.242E+02 0.528E-01 -.327E+00 -.126E+01 -.174E-04 0.704E-03 0.253E-02
-.135E+02 -.818E+01 0.612E+02 0.127E+02 0.830E+01 -.617E+02 0.120E+01 -.101E+00 0.544E+00 -.581E-04 -.327E-04 0.403E-02
-.113E+00 -.176E+01 0.318E+03 0.163E+00 0.176E+01 -.320E+03 -.465E-01 -.647E-02 0.219E+01 -.279E-02 -.900E-03 -.262E-03
0.741E+01 -.875E+01 -.296E+03 -.617E+01 0.924E+01 0.296E+03 -.130E+01 -.462E+00 0.423E+00 0.738E-03 0.103E-03 0.426E-03
-.342E+01 0.200E+02 -.104E+03 0.348E+01 -.210E+02 0.103E+03 -.212E-01 0.107E+01 0.113E+01 -.975E-03 0.374E-02 0.313E-02
-.544E+01 0.308E+01 0.154E+03 0.555E+01 -.315E+01 -.154E+03 -.182E+00 0.487E-01 -.779E-01 0.638E-03 0.113E-02 0.216E-02
-.208E+00 0.196E+01 0.241E+03 0.175E+00 -.202E+01 -.242E+03 0.189E-01 0.774E-01 0.631E+00 -.209E-02 0.221E-02 0.163E-02
-.482E+02 0.163E+02 -.237E+03 0.468E+02 -.175E+02 0.236E+03 0.143E+01 0.118E+01 0.462E+00 0.166E-03 0.257E-03 0.177E-02
-.787E+00 0.138E+02 -.245E+02 0.719E+00 -.118E+02 0.253E+02 0.754E-01 -.199E+01 -.809E+00 -.264E-03 -.252E-02 0.665E-03
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-.182E+00 0.186E+00 0.316E+03 0.159E+00 -.237E+00 -.319E+03 -.420E-02 0.629E-01 0.207E+01 -.192E-02 0.106E-02 -.715E-05
-.293E+02 0.970E+01 -.335E+03 0.301E+02 -.900E+01 0.338E+03 -.769E+00 -.684E+00 -.242E+01 0.679E-03 -.564E-03 0.205E-06
-.250E+01 0.664E+02 -.167E+03 0.266E+01 -.668E+02 0.165E+03 -.147E+00 0.378E+00 0.171E+01 -.633E-03 -.443E-03 -.706E-03
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0.151E+00 -.416E+02 0.562E+02 -.215E+00 0.418E+02 -.565E+02 0.630E-01 -.219E+00 0.313E+00 -.105E-02 -.809E-03 0.194E-02
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-.152E+00 0.359E-01 0.320E+03 0.164E+00 -.202E-01 -.322E+03 0.470E-02 -.442E-01 0.219E+01 -.272E-02 -.984E-03 0.863E-04
-.636E+02 -.339E+02 -.386E+03 0.645E+02 0.336E+02 0.387E+03 -.903E+00 0.346E+00 -.137E+01 -.213E-02 0.886E-04 -.537E-03
-.647E+01 0.463E+01 -.480E+03 0.635E+01 -.228E+01 0.473E+03 0.143E+00 -.233E+01 0.735E+01 -.303E-02 0.379E-03 0.102E-01
-----------------------------------------------------------------------------------------------
0.150E+02 0.450E+01 -.649E+02 -.362E-12 0.195E-12 0.625E-12 -.150E+02 -.450E+01 0.648E+02 0.980E-03 -.942E-03 0.103E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96401 1.98278 12.49852 -0.007053 -0.000403 0.027143
2.88020 1.92013 8.39306 -0.134864 -0.006345 0.016605
0.96007 1.92013 7.02047 0.003801 0.006885 -0.114864
2.87438 1.78137 13.88776 -0.028713 -0.025597 0.027430
0.96005 -0.03365 11.19070 -0.016554 0.010697 -0.044316
2.88020 0.00000 9.74976 -0.388931 -0.057606 -0.026628
0.96007 0.00000 5.64686 0.031307 -0.010891 0.103586
2.31550 -0.06476 15.28039 -0.054903 0.007212 0.025715
0.94201 5.70108 12.59552 -0.013579 0.019157 0.019525
2.88020 5.76040 8.39306 -0.036335 -0.024863 0.042965
0.96007 5.76040 7.02047 -0.014015 -0.030196 0.022836
2.95887 5.67881 13.88466 -0.007646 -0.002849 -0.007535
0.96344 3.86009 11.10599 -0.004931 0.007966 0.046453
2.88020 3.84027 9.74976 0.047279 0.005362 -0.057318
0.96007 3.84027 5.64686 0.042421 -0.001387 0.053447
3.97215 3.71415 14.62870 -0.022413 -0.016721 -0.034648
0.97427 9.52155 12.61046 -0.005333 0.014312 0.015592
2.88020 9.60067 8.39306 -0.010330 0.016602 0.061591
0.96007 9.60067 7.02047 -0.045676 0.046155 0.074149
2.99156 9.56772 13.87931 -0.001709 -0.008677 -0.017547
0.95355 7.61978 11.19559 -0.009387 -0.008311 -0.002756
2.88020 7.68054 9.74976 -0.315136 -0.034911 0.070416
0.96007 7.68054 5.64686 0.018776 -0.011379 -0.109346
4.04263 7.61022 14.59419 -0.009636 0.003672 -0.003098
0.97541 13.28756 12.48356 0.009175 0.026826 0.001419
2.88020 13.44094 8.39306 -0.153982 0.017104 0.044905
0.96007 13.44094 7.02047 -0.032846 0.064630 -0.090909
2.88248 13.46419 13.87988 -0.024708 0.058511 0.030330
0.95087 11.39948 11.12782 -0.001250 0.038392 0.017633
2.88020 11.52081 9.74976 -0.054143 -0.163792 -0.009353
0.96007 11.52081 5.64686 0.029405 -0.013990 0.027839
3.98109 11.53325 14.64523 -0.033567 0.025292 -0.040849
4.81534 1.81333 12.48151 -0.012035 -0.003744 0.010959
6.72047 1.92013 8.39306 0.125676 0.005168 0.009254
4.80034 1.92013 7.02047 0.031715 -0.012390 -0.018201
6.71186 1.96983 13.87648 0.019378 -0.018353 -0.016065
4.79812 -0.01587 11.04840 0.005266 0.004385 0.003096
6.72047 0.00000 9.74976 0.339307 -0.055823 0.000471
4.80034 0.00000 5.64686 0.006267 -0.010897 0.006397
7.65773 -0.05813 14.60204 0.038131 0.003025 -0.001633
4.85807 5.72916 12.39037 0.004224 0.000785 -0.024414
6.72047 5.76040 8.39306 0.052487 -0.003668 0.022820
4.80034 5.76040 7.02047 -0.018762 0.002244 -0.068630
6.63688 5.70845 13.93901 -0.012490 -0.000407 -0.012525
4.79871 3.76335 11.11438 -0.003035 -0.025848 0.002736
6.72047 3.84027 9.74976 -0.033048 -0.037171 -0.005131
4.80034 3.84027 5.64686 -0.005260 0.012325 0.017598
6.20526 3.79972 15.31187 -0.043285 -0.024480 -0.002888
4.86101 9.60264 12.36703 -0.004395 0.001228 -0.013175
6.72047 9.60067 8.39306 0.018520 -0.019139 0.043352
4.80034 9.60067 7.02047 -0.016777 -0.002778 -0.035893
6.60777 9.57989 13.94609 -0.016157 -0.008039 -0.004154
4.80771 7.66320 11.06527 -0.005660 0.002239 0.018355
6.72047 7.68054 9.74976 0.356857 0.018989 -0.010017
4.80034 7.68054 5.64686 0.048188 -0.006983 0.099602
6.25081 7.63768 15.28246 -0.032284 0.004296 -0.012669
4.81767 13.51350 12.47542 -0.027414 -0.002193 0.009859
6.72047 13.44094 8.39306 0.145342 -0.008722 0.015812
4.80034 13.44094 7.02047 0.029506 0.006020 0.003218
6.69474 13.28874 13.88557 0.013528 0.038553 0.004470
4.80098 11.57413 11.11109 0.000865 0.010749 0.018328
6.72047 11.52081 9.74976 0.096239 -0.107772 0.039985
4.80034 11.52081 5.64686 -0.008200 -0.031165 -0.013730
6.20691 11.47703 15.35515 -0.040286 0.019576 -0.035979
8.64529 1.97379 12.48402 0.001890 0.002370 0.027035
10.56074 1.92013 8.39306 -0.154177 -0.004158 -0.041586
8.64061 1.92013 7.02047 -0.053299 0.016666 -0.107750
10.47212 1.68256 13.95321 0.028979 0.035790 -0.024855
8.63887 -0.03395 11.18528 0.011126 -0.013267 -0.028556
10.56074 0.00000 9.74976 -0.463147 -0.021107 0.013866
8.64061 0.00000 5.64686 0.025094 -0.005998 0.079434
9.87209 -0.11986 15.37147 0.011244 0.031053 -0.025203
8.60922 5.72168 12.58202 0.008388 -0.002421 0.021023
10.56074 5.76040 8.39306 0.068242 -0.036590 0.019245
8.64061 5.76040 7.02047 0.031565 -0.022757 0.027186
10.67969 5.62021 13.74509 0.005820 -0.017275 0.038956
8.64452 3.86932 11.11379 0.002885 -0.018469 0.006827
10.56074 3.84027 9.74976 -0.103870 -0.128001 -0.077411
8.64061 3.84027 5.64686 0.004571 -0.024871 0.037430
11.57217 3.62829 14.59883 0.026645 0.008755 0.017542
8.60239 9.54120 12.62873 0.025122 -0.022507 0.011175
10.56074 9.60067 8.39306 0.191581 -0.013372 0.053082
8.64061 9.60067 7.02047 0.009110 0.042574 0.078010
10.47307 9.44164 14.20216 0.020308 0.015405 -0.030519
8.64050 7.64541 11.19320 0.001415 0.002349 0.029262
10.56074 7.68054 9.74976 -0.565283 0.043929 0.214613
8.64061 7.68054 5.64686 -0.015198 -0.016035 -0.092975
11.27388 7.43139 15.22090 0.011086 0.039843 0.006285
8.64330 13.31529 12.50333 0.013112 0.000192 -0.001506
10.56074 13.44094 8.39306 -0.163503 0.005020 -0.071966
8.64061 13.44094 7.02047 -0.041203 0.079402 -0.090454
10.53393 13.45664 13.93162 -0.025537 0.031820 -0.011528
8.65446 11.42062 11.14416 -0.002946 0.013006 0.002073
10.56074 11.52081 9.74976 -0.533561 -0.029186 -0.198351
8.64061 11.52081 5.64686 0.014893 -0.007796 0.031671
11.23713 11.49578 15.17720 0.018462 0.031213 0.007490
12.46368 1.77591 12.58803 0.021619 -0.023187 0.004096
14.40101 1.92013 8.39306 0.148354 0.036416 -0.060231
12.48088 1.92013 7.02047 0.049461 -0.024121 0.046291
14.40181 1.93520 13.92462 0.036825 0.021236 -0.059407
12.47786 0.07679 11.03678 -0.011967 0.053989 -0.011974
14.40101 0.00000 9.74976 0.432814 0.020466 0.091309
12.48088 0.00000 5.64686 0.000746 -0.002288 -0.054855
0.09146 -0.05972 14.55306 -0.059262 0.027271 0.215026
12.51554 5.46481 12.27378 0.041859 0.042380 0.014241
14.40101 5.76040 8.39306 -0.068000 -0.017468 0.007869
12.48088 5.76040 7.02047 -0.016061 0.017969 -0.014522
14.26985 5.50413 13.85441 0.000157 -0.011889 0.026095
12.47831 3.55502 11.06490 0.007119 0.041278 0.012612
14.40101 3.84027 9.74976 0.053233 -0.216039 -0.083014
12.48088 3.84027 5.64686 -0.028819 0.013214 -0.032929
13.80439 3.72169 15.39868 0.023428 0.009604 -0.033295
12.51571 8.07867 13.22468 0.009840 0.008512 -0.030271
14.40101 9.60067 8.39306 -0.162289 -0.018715 0.054191
12.48088 9.60067 7.02047 -0.023252 -0.002538 -0.020778
14.50890 9.44325 14.22751 -0.017763 0.067662 -0.024785
12.48809 7.38544 11.00904 0.001805 0.000438 0.017709
14.40101 7.68054 9.74976 0.580353 0.064662 0.162396
12.48088 7.68054 5.64686 0.048842 -0.008999 0.059390
13.74965 7.42162 15.20808 -0.025782 0.020879 -0.033920
12.46619 13.73545 12.55810 0.002874 0.077213 0.019638
14.40101 13.44094 8.39306 0.166668 -0.006955 -0.099992
12.48088 13.44094 7.02047 0.031960 0.003170 0.075789
14.39785 13.32121 13.87293 0.022437 0.061509 -0.036953
12.47954 12.06125 10.89373 -0.001845 0.014049 0.002178
14.40101 11.52081 9.74976 0.473009 0.000312 -0.242159
12.48088 11.52081 5.64686 0.014030 -0.029483 -0.055639
13.70699 11.47086 15.26769 0.006860 0.020175 -0.033580
12.49775 10.67981 12.93979 0.023999 0.022843 -0.021690
-----------------------------------------------------------------------------------
total drift: 0.028218 0.004349 0.008751
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.8443338581 eV
energy without entropy= -640.8574804549 energy(sigma->0) = -640.84871606
d Force = 0.1243257E-01[ 0.732E-02, 0.175E-01] d Energy = 0.1251737E-01-0.848E-04
d Force =-0.2036824E+01[-0.203E+01,-0.205E+01] d Ewald =-0.2036658E+01-0.166E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2500: real time 0.2499
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.012517 1 .order -0.012433 -0.017546 -0.007320
(g-gl).g = 0.153E-01 g.g = 0.163E-01 gl.gl = 0.200E-01
g(Force) = 0.163E-01 g(Stress)= 0.000E+00 ortho =-0.124E-02
gamma = 0.76277
trial = 1.14270
opt step = 1.89819 (harmonic = 1.96062) maximal distance =0.05708873
next E = -640.846778 (d E = -0.01496)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1954: real time 0.1954
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4537: real time 0.4600
LOOP+: cpu time 26.7707: real time 26.9526
----------------------------------------- Iteration 87( 1) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3320: real time 2.3448
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1157: real time 0.1232
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7024: real time 2.7226
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1657237E-02 (-0.2891119E-01)
number of electron 525.9999831 magnetization
augmentation part -22.6686485 magnetization
free energy = -0.640845992043E+03 energy without entropy= -0.640857213537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2171
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 2.6635: real time 2.6771
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1163: real time 0.1231
MIXING: cpu time 0.0068: real time 0.0068
--------------------------------------------
LOOP: cpu time 3.0335: real time 3.0539
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1001193E-02 (-0.1313853E-02)
number of electron 525.9999831 magnetization
augmentation part -22.6693366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9678
0.9678
free energy = -0.640846993236E+03 energy without entropy= -0.640858566355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
POTLOK: cpu time 0.2169: real time 0.2168
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7327: real time 2.7462
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1236
MIXING: cpu time 0.0071: real time 0.0071
--------------------------------------------
LOOP: cpu time 3.1027: real time 3.1231
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.3884627E-04 (-0.9323295E-04)
number of electron 525.9999831 magnetization
augmentation part -22.6694887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9502
0.9502 0.9502
free energy = -0.640846954390E+03 energy without entropy= -0.640858311646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 4) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2172
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.7343: real time 2.7497
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1240
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 3.1048: real time 3.1278
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1407770E-04 (-0.5575140E-04)
number of electron 525.9999831 magnetization
augmentation part -22.6694370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9818
1.2711 1.2711 0.4030
free energy = -0.640846968468E+03 energy without entropy= -0.640858653808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 5) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7364: real time 2.7500
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1160: real time 0.1229
MIXING: cpu time 0.0081: real time 0.0081
--------------------------------------------
LOOP: cpu time 3.1076: real time 3.1280
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.3654652E-04 (-0.3815587E-04)
number of electron 525.9999831 magnetization
augmentation part -22.6694052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1014
2.1399 1.0931 0.8748 0.2978
free energy = -0.640846931921E+03 energy without entropy= -0.640858607106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 6) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0289: real time 0.0289
EDDAV: cpu time 2.5347: real time 2.5483
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1244
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 2.9063: real time 2.9281
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1629451E-05 (-0.1605271E-04)
number of electron 525.9999831 magnetization
augmentation part -22.6694283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0415
2.4309 1.0252 1.0252 0.4416 0.2845
free energy = -0.640846930292E+03 energy without entropy= -0.640858409468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 7) ---------------------------------------
POTLOK: cpu time 0.2167: real time 0.2166
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.9791: real time 1.9927
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.2250: real time 2.2390
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.7201728E-05 (-0.4880753E-05)
number of electron 525.9999831 magnetization
augmentation part -22.6694283 magnetization
free energy = -0.640846923090E+03 energy without entropy= -0.640858451729E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5512 2 -88.3063 3 -88.0087 4 -88.5831 5 -88.6265
6 -88.2979 7 -88.3815 8 -88.2834 9 -88.8005 10 -88.2940
11 -88.0108 12 -88.6988 13 -88.3903 14 -88.2928 15 -88.3624
16 -88.9987 17 -89.0354 18 -88.3019 19 -88.0314 20 -88.7109
21 -88.6606 22 -88.3615 23 -88.3122 24 -89.1492 25 -88.6417
26 -88.3208 27 -88.0183 28 -88.5953 29 -88.5374 30 -88.3590
31 -88.3626 32 -89.0502 33 -88.4723 34 -88.2706 35 -88.0333
36 -88.4816 37 -88.1694 38 -88.3029 39 -88.3306 40 -88.9401
41 -88.4768 42 -88.2943 43 -88.0307 44 -88.4953 45 -88.3732
46 -88.2817 47 -88.3475 48 -88.1762 49 -88.4545 50 -88.2892
51 -88.0338 52 -88.5094 53 -88.2383 54 -88.3067 55 -88.4124
56 -88.1110 57 -88.4623 58 -88.2831 59 -88.0430 60 -88.4935
61 -88.3735 62 -88.3319 63 -88.3649 64 -88.1810 65 -88.4925
66 -88.3024 67 -87.9888 68 -88.6141 69 -88.5692 70 -88.3337
71 -88.3574 72 -88.2092 73 -88.6558 74 -88.3386 75 -88.0116
76 -88.7313 77 -88.3673 78 -88.3316 79 -88.3450 80 -89.0021
81 -88.8483 82 -88.3852 83 -88.0389 84 -89.4592 85 -88.5770
86 -88.4644 87 -88.3262 88 -89.0668 89 -88.5524 90 -88.3376
91 -88.0062 92 -88.7220 93 -88.4743 94 -88.4550 95 -88.3752
96 -88.9895 97 -88.5059 98 -88.2919 99 -88.0255 100 -88.5209
101 -88.2411 102 -88.3585 103 -88.3279 104 -89.0124 105 -88.3029
106 -88.3585 107 -88.0254 108 -88.7213 109 -88.3423 110 -88.3351
111 -88.3530 112 -88.2140 113 -89.3676 114 -88.3906 115 -88.0350
116 -89.4697 117 -88.5323 118 -88.4572 119 -88.3860 120 -88.9984
121 -88.6110 122 -88.3292 123 -88.0411 124 -88.7652 125 -88.8190
126 -88.4741 127 -88.3393 128 -89.0536 129-106.5727
E-fermi : 0.6270 XC(G=0): -5.7636 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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237 -0.0533 2.00002
238 -0.0081 2.00007
239 -0.0011 2.00008
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242 0.0674 2.00055
243 0.0824 2.00081
244 0.1231 2.00212
245 0.1470 2.00358
246 0.1694 2.00567
247 0.1841 2.00753
248 0.2108 2.01220
249 0.3604 2.06784
250 0.3667 2.06929
251 0.3747 2.07052
252 0.3918 2.07012
253 0.4059 2.06580
254 0.4259 2.05134
255 0.4804 1.94146
256 0.4863 1.92209
257 0.4910 1.90542
258 0.4984 1.87663
259 0.5082 1.83431
260 0.5211 1.77175
261 0.5498 1.60213
262 0.5506 1.59668
263 0.5575 1.55012
264 0.5664 1.48768
265 0.7447 0.17041
266 0.7853 0.02417
267 0.8756 -0.07081
268 0.9638 -0.03847
269 1.1503 -0.00135
270 1.2044 -0.00035
271 1.2976 -0.00002
272 1.3174 -0.00001
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283 1.7158 -0.00000
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301 2.5984 -0.00000
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303 2.6536 -0.00000
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306 2.7443 -0.00000
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310 2.8776 -0.00000
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312 2.9112 -0.00000
313 2.9486 -0.00000
314 2.9889 -0.00000
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324 3.2098 -0.00000
325 3.2244 -0.00000
326 3.2481 -0.00000
327 3.2699 -0.00000
328 3.2968 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.000 -0.001 -0.004 0.000 -0.002
26.561 37.067 -0.003 0.000 -0.001 -0.005 0.000 -0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1159: real time 0.1234
FORLOC: cpu time 0.2400: real time 0.2400
FORNL : cpu time 0.4175: real time 0.4198
STRESS: cpu time 1.2817: real time 1.2860
FORCOR: cpu time 0.4576: real time 0.4576
FORHAR: cpu time 0.2793: real time 0.2792
MIXING: cpu time 0.0089: real time 0.0089
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37482.17188 38805.75793-47978.42221 -7.66276 -119.15588 84.32012
Hartree 41085.19610 41711.07268-39870.87604 -7.01660 -68.35662 19.37545
E(xc) -1669.99912 -1671.46753 -1670.35399 -0.02583 -0.06688 -0.45480
Local -85116.95540-87159.75237 81298.79045 14.72043 188.27836 -113.86350
n-local 5045.04658 5147.28843 5020.21918 0.29864 -4.91905 16.35499
augment -575.51388 -593.80392 -577.80111 -0.04125 0.90567 -1.68866
Kinetic 3598.71335 3679.87834 3647.90047 0.57791 6.35360 -5.54155
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.6887086 42.6253333 -6.8914799 0.8505363 3.0391924 -1.4979338
in kB -9.0118822 13.8733260 -2.2429795 0.2768252 0.9891701 -0.4875346
external PRESSURE = 0.8728215 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.150E+02 0.450E+01 -.644E+02 0.142E-12 0.199E-12 -.171E-12 -.149E+02 -.451E+01 0.646E+02 -.568E-03 -.783E-03 -.192E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96641 1.98384 12.49762 0.001185 0.003624 0.023670
2.88020 1.92013 8.39306 -0.137600 -0.006416 0.016069
0.96007 1.92013 7.02047 0.004540 0.007142 -0.115729
2.87296 1.77232 13.89025 -0.039861 -0.033456 0.039845
0.95841 -0.03387 11.19358 -0.001913 0.009772 -0.070668
2.88020 0.00000 9.74976 -0.404455 -0.057448 -0.019926
0.96007 0.00000 5.64686 0.030927 -0.011366 0.103964
2.31794 -0.06604 15.30311 -0.054989 0.023835 -0.014230
0.94254 5.70138 12.59633 -0.018236 0.015504 0.018957
2.88020 5.76040 8.39306 -0.035522 -0.023586 0.042284
0.96007 5.76040 7.02047 -0.014217 -0.030034 0.022795
2.95992 5.67518 13.88281 -0.018660 -0.005937 -0.004119
0.96442 3.86146 11.10564 -0.011070 0.003064 0.046543
2.88020 3.84027 9.74976 0.055355 0.006351 -0.061217
0.96007 3.84027 5.64686 0.041873 -0.001304 0.053881
3.96633 3.70622 14.62698 0.000883 0.004999 -0.032865
0.97506 9.52045 12.61153 0.001159 0.025274 0.011326
2.88020 9.60067 8.39306 -0.011325 0.016034 0.062005
0.96007 9.60067 7.02047 -0.045511 0.045630 0.074150
2.99412 9.56948 13.87806 -0.025906 -0.030913 -0.018527
0.95302 7.61958 11.19590 -0.004544 -0.006814 -0.006589
2.88020 7.68054 9.74976 -0.311652 -0.035173 0.077254
0.96007 7.68054 5.64686 0.019656 -0.011129 -0.109921
4.04054 7.60774 14.59284 0.009676 0.019780 0.007839
0.97624 13.28687 12.48441 0.003285 0.038675 0.004058
2.88020 13.44094 8.39306 -0.155693 0.016599 0.044849
0.96007 13.44094 7.02047 -0.031938 0.065963 -0.091591
2.87908 13.47411 13.88213 0.000197 0.029831 0.035687
0.95170 11.39988 11.12972 -0.009476 0.023820 -0.002243
2.88020 11.52081 9.74976 -0.053406 -0.163481 -0.003013
0.96007 11.52081 5.64686 0.028453 -0.014571 0.028198
3.97687 11.53863 14.63964 -0.022132 0.038145 -0.032916
4.81331 1.81215 12.48190 0.002299 -0.002276 0.019404
6.72047 1.92013 8.39306 0.125790 0.006120 0.007719
4.80034 1.92013 7.02047 0.031677 -0.015192 -0.017359
6.71228 1.96718 13.87630 -0.003325 -0.008960 -0.020632
4.79795 -0.01595 11.04714 0.004962 0.007622 0.004149
6.72047 0.00000 9.74976 0.340510 -0.056127 -0.002541
4.80034 0.00000 5.64686 0.007177 -0.010973 0.005409
7.65827 -0.05822 14.60206 0.054978 -0.001879 0.009815
4.85754 5.72903 12.38992 0.015634 -0.007417 -0.025538
6.72047 5.76040 8.39306 0.051982 -0.003233 0.022701
4.80034 5.76040 7.02047 -0.018355 0.002983 -0.068110
6.63694 5.70664 13.93915 -0.018731 0.008195 -0.010928
4.79895 3.76211 11.11417 -0.009592 -0.019794 0.007975
6.72047 3.84027 9.74976 -0.037519 -0.039644 -0.011068
4.80034 3.84027 5.64686 -0.006110 0.012975 0.017539
6.20065 3.79703 15.30846 -0.048740 -0.022869 0.000381
4.86163 9.60120 12.36691 0.003088 0.019154 -0.013464
6.72047 9.60067 8.39306 0.019023 -0.018164 0.043948
4.80034 9.60067 7.02047 -0.016295 -0.004235 -0.034896
6.60814 9.57941 13.94693 -0.016547 -0.007608 -0.009946
4.80838 7.66329 11.06587 -0.012756 -0.006680 0.005483
6.72047 7.68054 9.74976 0.351314 0.016976 -0.013591
4.80034 7.68054 5.64686 0.046604 -0.006571 0.097968
6.24991 7.63722 15.28228 -0.043926 -0.007340 -0.021208
4.81582 13.51463 12.47464 -0.016615 -0.005965 0.038158
6.72047 13.44094 8.39306 0.145306 -0.009852 0.014882
4.80034 13.44094 7.02047 0.029561 0.009180 0.003486
6.69630 13.28974 13.88489 -0.014850 0.034772 -0.003542
4.80071 11.57432 11.11199 0.002383 0.003062 0.013996
6.72047 11.52081 9.74976 0.087287 -0.105130 0.042357
4.80034 11.52081 5.64686 -0.009134 -0.031469 -0.013456
6.20224 11.47819 15.35153 -0.042594 0.019129 -0.035604
8.64431 1.97152 12.48458 0.000429 0.021729 -0.002875
10.56074 1.92013 8.39306 -0.155423 -0.002893 -0.043520
8.64061 1.92013 7.02047 -0.053245 0.016032 -0.108571
10.47214 1.68376 13.94947 0.063334 0.038473 -0.011505
8.63880 -0.03516 11.18474 0.013747 -0.014501 -0.022333
10.56074 0.00000 9.74976 -0.466174 -0.019225 0.010993
8.64061 0.00000 5.64686 0.023897 -0.005953 0.079806
9.87458 -0.11667 15.37013 -0.000819 0.022037 -0.022608
8.60953 5.71972 12.58244 0.008854 -0.001701 0.012466
10.56074 5.76040 8.39306 0.067552 -0.036147 0.018695
8.64061 5.76040 7.02047 0.030697 -0.022376 0.027393
10.68034 5.61691 13.74594 -0.010331 0.005355 0.045538
8.64373 3.86777 11.11279 0.010409 -0.023009 0.023613
10.56074 3.84027 9.74976 -0.108091 -0.129741 -0.080666
8.64061 3.84027 5.64686 0.005540 -0.024962 0.038149
11.57388 3.62797 14.60173 0.024397 -0.011733 0.008995
8.60284 9.53970 12.62884 0.020027 -0.016117 0.007351
10.56074 9.60067 8.39306 0.192768 -0.012478 0.053784
8.64061 9.60067 7.02047 0.008512 0.042007 0.078756
10.47410 9.44109 14.20102 0.021779 0.014089 -0.027454
8.63962 7.64432 11.19228 0.012266 -0.002664 0.043133
10.56074 7.68054 9.74976 -0.559345 0.038438 0.222584
8.64061 7.68054 5.64686 -0.015015 -0.015564 -0.093409
11.27258 7.42979 15.22135 0.026033 0.047793 -0.000010
8.64460 13.31525 12.50498 0.012193 -0.009299 -0.021137
10.56074 13.44094 8.39306 -0.163600 0.003808 -0.072446
8.64061 13.44094 7.02047 -0.041201 0.080110 -0.090343
10.53421 13.45660 13.93349 -0.010509 0.045073 -0.024641
8.65319 11.42015 11.14427 0.012742 0.016202 0.010446
10.56074 11.52081 9.74976 -0.543121 -0.029439 -0.194979
8.64061 11.52081 5.64686 0.015698 -0.007571 0.031102
11.23965 11.49587 15.17452 -0.001125 0.025080 0.019565
12.46777 1.77592 12.58644 -0.009430 -0.010317 0.006310
14.40101 1.92013 8.39306 0.151842 0.036619 -0.061134
12.48088 1.92013 7.02047 0.049186 -0.025929 0.045853
14.40502 1.93864 13.91976 0.041058 -0.009204 -0.039817
12.47771 0.07843 11.03597 -0.008511 0.035733 -0.015788
14.40101 0.00000 9.74976 0.430971 0.020241 0.092391
12.48088 0.00000 5.64686 0.001141 -0.002445 -0.054847
0.09769 -0.05666 14.55102 -0.073147 0.026612 0.220583
12.51609 5.46882 12.27753 0.051433 -0.088408 -0.029050
14.40101 5.76040 8.39306 -0.066582 -0.017453 0.007368
12.48088 5.76040 7.02047 -0.015069 0.017879 -0.014644
14.27108 5.50280 13.85716 0.004108 -0.017816 0.015506
12.47887 3.55350 11.06224 0.003904 0.117590 0.072099
14.40101 3.84027 9.74976 0.065427 -0.215426 -0.088437
12.48088 3.84027 5.64686 -0.027594 0.013800 -0.031827
13.80705 3.71790 15.39944 0.022051 0.026715 -0.026745
12.51504 8.08035 13.22392 0.006824 0.017226 -0.006122
14.40101 9.60067 8.39306 -0.162591 -0.018273 0.055532
12.48088 9.60067 7.02047 -0.021770 -0.003231 -0.020684
14.50854 9.44429 14.22606 -0.021538 0.059282 -0.014932
12.48766 7.38323 11.01185 0.006453 0.044405 -0.038893
14.40101 7.68054 9.74976 0.564190 0.059712 0.173275
12.48088 7.68054 5.64686 0.046776 -0.008460 0.057730
13.75038 7.42086 15.20559 -0.037008 0.041644 -0.024463
12.46716 13.73728 12.55791 -0.014447 0.071178 0.012802
14.40101 13.44094 8.39306 0.168337 -0.007990 -0.099431
12.48088 13.44094 7.02047 0.032147 0.004679 0.074919
14.39864 13.32538 13.87152 0.019955 0.052963 -0.022025
12.47946 12.06201 10.89286 -0.000936 0.029266 -0.002492
14.40101 11.52081 9.74976 0.483804 0.002460 -0.234394
12.48088 11.52081 5.64686 0.014643 -0.029602 -0.054800
13.70545 11.47213 15.26513 0.031210 0.029889 -0.031407
12.49793 10.68222 12.93802 0.026715 0.004605 -0.021618
-----------------------------------------------------------------------------------
total drift: 0.030487 -0.005323 0.005582
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.8469230900 eV
energy without entropy= -640.8584517285 energy(sigma->0) = -640.85076597
d Force = 0.2578122E-02[ 0.317E-03, 0.484E-02] d Energy = 0.2589232E-02-0.111E-04
d Force =-0.1336494E+01[-0.133E+01,-0.134E+01] d Ewald =-0.1336445E+01-0.490E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2499: real time 0.2498
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1951: real time 0.1950
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4485: real time 0.4541
LOOP+: cpu time 23.9350: real time 24.0948
----------------------------------------- Iteration 88( 1) ---------------------------------------
POTLOK: cpu time 0.2187: real time 0.2187
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3122: real time 2.3250
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1238
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6838: real time 2.7041
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8428333E-02 (-0.3041845E-01)
number of electron 525.9999846 magnetization
augmentation part -22.6685715 magnetization
free energy = -0.640855358625E+03 energy without entropy= -0.640864938568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
POTLOK: cpu time 0.2169: real time 0.2168
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6579: real time 2.6716
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1165: real time 0.1238
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0277: real time 3.0486
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1254542E-02 (-0.1480253E-02)
number of electron 525.9999846 magnetization
augmentation part -22.6689556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9665
0.9665
free energy = -0.640856613166E+03 energy without entropy= -0.640866562997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.8007: real time 2.8134
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1235
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.1712: real time 3.1911
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.5454325E-04 (-0.8181645E-04)
number of electron 525.9999846 magnetization
augmentation part -22.6690192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
1.1332 1.1332
free energy = -0.640856558623E+03 energy without entropy= -0.640866386050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2169
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7473: real time 2.7601
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1232
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 3.1175: real time 3.1371
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2904412E-04 (-0.3521721E-04)
number of electron 525.9999846 magnetization
augmentation part -22.6689506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
1.3810 1.3810 0.5493
free energy = -0.640856587667E+03 energy without entropy= -0.640866906488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 5) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6585: real time 2.6719
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1234
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 3.0298: real time 3.0500
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.2878701E-04 (-0.4182161E-04)
number of electron 525.9999846 magnetization
augmentation part -22.6689095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
2.3266 0.9807 0.9807 0.3077
free energy = -0.640856558880E+03 energy without entropy= -0.640866494068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 6) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2174
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.2621: real time 2.2752
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1161: real time 0.1240
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 2.6337: real time 2.6546
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.6631992E-05 (-0.1412286E-04)
number of electron 525.9999846 magnetization
augmentation part -22.6689104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0559
2.4493 0.9954 0.9954 0.5522 0.2872
free energy = -0.640856552248E+03 energy without entropy= -0.640866420491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 7) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.8141: real time 1.8287
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 2.0607: real time 2.0752
eigenvalue-minimisations : 440
total energy-change (2. order) : 0.3220419E-05 (-0.2815283E-05)
number of electron 525.9999846 magnetization
augmentation part -22.6689104 magnetization
free energy = -0.640856549028E+03 energy without entropy= -0.640866517753E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5483 2 -88.3054 3 -88.0088 4 -88.5849 5 -88.6249
6 -88.2970 7 -88.3813 8 -88.2823 9 -88.7970 10 -88.2940
11 -88.0104 12 -88.6963 13 -88.3911 14 -88.2929 15 -88.3624
16 -88.9923 17 -89.0320 18 -88.3022 19 -88.0312 20 -88.7081
21 -88.6601 22 -88.3610 23 -88.3121 24 -89.1467 25 -88.6395
26 -88.3205 27 -88.0184 28 -88.5974 29 -88.5395 30 -88.3595
31 -88.3628 32 -89.0440 33 -88.4762 34 -88.2706 35 -88.0333
36 -88.4803 37 -88.1690 38 -88.3038 39 -88.3304 40 -88.9373
41 -88.4742 42 -88.2942 43 -88.0306 44 -88.4958 45 -88.3733
46 -88.2818 47 -88.3477 48 -88.1737 49 -88.4520 50 -88.2893
51 -88.0338 52 -88.5103 53 -88.2360 54 -88.3068 55 -88.4119
56 -88.1090 57 -88.4667 58 -88.2834 59 -88.0429 60 -88.4932
61 -88.3754 62 -88.3327 63 -88.3654 64 -88.1789 65 -88.4936
66 -88.3023 67 -87.9894 68 -88.6134 69 -88.5698 70 -88.3335
71 -88.3578 72 -88.2069 73 -88.6566 74 -88.3383 75 -88.0115
76 -88.7340 77 -88.3652 78 -88.3309 79 -88.3457 80 -89.0032
81 -88.8482 82 -88.3854 83 -88.0390 84 -89.4593 85 -88.5772
86 -88.4642 87 -88.3266 88 -89.0680 89 -88.5511 90 -88.3377
91 -88.0068 92 -88.7220 93 -88.4740 94 -88.4545 95 -88.3756
96 -88.9898 97 -88.5054 98 -88.2920 99 -88.0258 100 -88.5217
101 -88.2400 102 -88.3576 103 -88.3282 104 -89.0166 105 -88.3035
106 -88.3579 107 -88.0257 108 -88.7206 109 -88.3368 110 -88.3343
111 -88.3536 112 -88.2136 113 -89.3663 114 -88.3905 115 -88.0353
116 -89.4694 117 -88.5329 118 -88.4554 119 -88.3858 120 -88.9975
121 -88.6132 122 -88.3292 123 -88.0414 124 -88.7674 125 -88.8199
126 -88.4741 127 -88.3400 128 -89.0527 129-106.5738
E-fermi : 0.6267 XC(G=0): -5.7643 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0575 2.00000
2 -21.0350 2.00000
3 -21.0286 2.00000
4 -20.9992 2.00000
5 -20.9917 2.00000
6 -11.7366 2.00000
7 -11.0443 2.00000
8 -10.8812 2.00000
9 -10.7615 2.00000
10 -10.5088 2.00000
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12 -10.3961 2.00000
13 -10.3109 2.00000
14 -10.0573 2.00000
15 -10.0238 2.00000
16 -9.9971 2.00000
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18 -9.8907 2.00000
19 -9.7527 2.00000
20 -9.5805 2.00000
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22 -9.4040 2.00000
23 -9.3716 2.00000
24 -9.3514 2.00000
25 -9.3098 2.00000
26 -9.2143 2.00000
27 -9.1891 2.00000
28 -9.0119 2.00000
29 -8.9991 2.00000
30 -8.9914 2.00000
31 -8.9241 2.00000
32 -8.8908 2.00000
33 -8.8508 2.00000
34 -8.8115 2.00000
35 -8.7790 2.00000
36 -8.7084 2.00000
37 -8.6503 2.00000
38 -8.6433 2.00000
39 -8.5952 2.00000
40 -8.5369 2.00000
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48 -8.2373 2.00000
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50 -8.2171 2.00000
51 -8.1440 2.00000
52 -8.0891 2.00000
53 -7.9135 2.00000
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55 -7.8201 2.00000
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62 -7.2881 2.00000
63 -7.2442 2.00000
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73 -6.5916 2.00000
74 -6.4886 2.00000
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91 -5.6800 2.00000
92 -5.6490 2.00000
93 -5.6130 2.00000
94 -5.5688 2.00000
95 -5.5510 2.00000
96 -5.5343 2.00000
97 -5.5121 2.00000
98 -5.4529 2.00000
99 -5.3840 2.00000
100 -5.2825 2.00000
101 -5.2539 2.00000
102 -5.2516 2.00000
103 -5.2358 2.00000
104 -5.0913 2.00000
105 -4.9903 2.00000
106 -4.9222 2.00000
107 -4.7734 2.00000
108 -4.6239 2.00000
109 -4.5424 2.00000
110 -4.5029 2.00000
111 -4.4923 2.00000
112 -4.3831 2.00000
113 -4.3801 2.00000
114 -4.3325 2.00000
115 -4.3214 2.00000
116 -4.2621 2.00000
117 -4.2258 2.00000
118 -4.1686 2.00000
119 -4.0309 2.00000
120 -3.9966 2.00000
121 -3.9083 2.00000
122 -3.8487 2.00000
123 -3.8082 2.00000
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125 -3.5398 2.00000
126 -3.4745 2.00000
127 -3.4515 2.00000
128 -3.3710 2.00000
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130 -3.2438 2.00000
131 -3.2337 2.00000
132 -3.2197 2.00000
133 -3.1709 2.00000
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136 -3.1245 2.00000
137 -3.0705 2.00000
138 -3.0277 2.00000
139 -3.0110 2.00000
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141 -2.9842 2.00000
142 -2.9510 2.00000
143 -2.9400 2.00000
144 -2.9285 2.00000
145 -2.8815 2.00000
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149 -2.7371 2.00000
150 -2.6869 2.00000
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152 -2.6554 2.00000
153 -2.6332 2.00000
154 -2.6140 2.00000
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156 -2.5971 2.00000
157 -2.5539 2.00000
158 -2.5378 2.00000
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160 -2.4298 2.00000
161 -2.4164 2.00000
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163 -2.3734 2.00000
164 -2.3445 2.00000
165 -2.3274 2.00000
166 -2.2818 2.00000
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168 -2.2358 2.00000
169 -2.2123 2.00000
170 -2.2029 2.00000
171 -2.1714 2.00000
172 -2.1361 2.00000
173 -2.0994 2.00000
174 -2.0826 2.00000
175 -2.0594 2.00000
176 -2.0545 2.00000
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196 -1.4270 2.00000
197 -1.4059 2.00000
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201 -1.3292 2.00000
202 -1.2898 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.000 -0.001 -0.004 0.000 -0.002
26.561 37.068 -0.003 0.000 -0.001 -0.005 0.000 -0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1164: real time 0.1244
FORLOC: cpu time 0.2400: real time 0.2400
FORNL : cpu time 0.4157: real time 0.4170
STRESS: cpu time 1.2828: real time 1.2848
FORCOR: cpu time 0.4583: real time 0.4582
FORHAR: cpu time 0.2786: real time 0.2785
MIXING: cpu time 0.0089: real time 0.0089
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37485.14826 38807.38613-47980.99525 -8.12954 -119.20008 85.11861
Hartree 41087.22080 41713.47135-39873.29289 -7.15028 -68.44476 19.56500
E(xc) -1670.03216 -1671.48576 -1670.37722 -0.02388 -0.07257 -0.46229
Local -85122.08241-87163.78378 81303.73789 15.32186 188.40053 -114.84002
n-local 5045.32484 5147.15697 5020.22728 0.23198 -4.82453 16.53249
augment -575.51693 -593.76967 -577.77773 -0.03322 0.90577 -1.71193
Kinetic 3598.78556 3680.03524 3647.96851 0.59775 6.30482 -5.51903
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.5002596 42.6622523 -6.8576449 0.8146730 3.0691930 -1.3171738
in kB -8.9505474 13.8853421 -2.2319671 0.2651528 0.9989345 -0.4287024
external PRESSURE = 0.9009425 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.120E+02 0.687E+01 -.414E+02 -.122E+02 -.703E+01 0.415E+02 0.209E+00 0.141E+00 -.740E-01 0.783E-03 0.930E-03 -.934E-03
0.137E+02 0.297E+01 0.656E+02 -.137E+02 -.330E+01 -.664E+02 -.524E+00 0.365E+00 0.110E+01 0.631E-03 0.734E-03 -.246E-02
0.181E+01 0.106E+01 0.315E+03 -.200E+01 -.112E+01 -.318E+03 0.171E+00 0.396E-01 0.221E+01 0.941E-03 0.677E-03 -.145E-03
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0.192E+02 -.391E+01 -.131E+03 -.191E+02 0.282E+01 0.131E+03 -.112E+00 0.109E+01 0.167E+00 0.877E-03 -.912E-03 -.483E-03
0.885E+01 -.548E+01 0.161E+03 -.901E+01 0.556E+01 -.161E+03 -.871E-02 -.659E-01 -.451E+00 0.117E-02 -.308E-02 0.794E-03
0.394E+01 -.154E+01 0.240E+03 -.401E+01 0.164E+01 -.240E+03 0.290E-01 -.172E-01 0.543E+00 0.612E-03 -.585E-02 0.103E-02
0.241E+02 -.297E+02 -.251E+03 -.250E+02 0.310E+02 0.250E+03 0.897E+00 -.119E+01 0.718E+00 0.655E-03 0.442E-03 -.308E-03
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0.218E+02 0.416E+01 0.800E+02 -.222E+02 -.375E+01 -.808E+02 -.150E+00 -.443E+00 0.677E+00 0.420E-03 -.269E-02 -.115E-02
0.245E+01 -.224E-01 0.317E+03 -.251E+01 0.996E-01 -.319E+03 0.816E-01 -.791E-01 0.184E+01 0.759E-03 -.541E-02 -.539E-04
0.611E+02 -.332E+02 -.382E+03 -.622E+02 0.336E+02 0.383E+03 0.108E+01 -.377E+00 -.420E+00 0.899E-03 -.113E-03 0.158E-03
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-.812E+01 -.373E+01 -.248E+03 0.823E+01 0.370E+01 0.247E+03 -.103E+00 0.270E-01 0.282E+00 0.187E-02 0.767E-03 0.812E-03
-.107E+01 -.171E+02 -.226E+02 0.101E+01 0.175E+02 0.239E+02 0.557E-01 -.371E+00 -.129E+01 0.310E-03 -.203E-03 0.112E-02
-.135E+02 -.809E+01 0.614E+02 0.128E+02 0.822E+01 -.619E+02 0.119E+01 -.106E+00 0.527E+00 0.312E-03 -.525E-03 0.117E-02
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0.773E+01 -.856E+01 -.297E+03 -.654E+01 0.906E+01 0.296E+03 -.127E+01 -.480E+00 0.322E+00 0.205E-03 0.700E-03 0.354E-02
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-.182E+00 0.193E+01 0.241E+03 0.148E+00 -.198E+01 -.242E+03 0.198E-01 0.721E-01 0.627E+00 0.340E-03 0.334E-02 -.129E-02
-.481E+02 0.159E+02 -.237E+03 0.467E+02 -.171E+02 0.237E+03 0.144E+01 0.119E+01 0.442E+00 -.299E-04 -.135E-02 -.525E-03
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-.920E+01 -.562E+01 0.161E+03 0.935E+01 0.568E+01 -.161E+03 0.219E-01 -.692E-01 -.270E+00 0.514E-04 -.267E-02 0.409E-04
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-.307E+02 -.318E+02 -.258E+03 0.312E+02 0.331E+02 0.257E+03 -.499E+00 -.128E+01 0.117E+01 0.258E-03 0.425E-03 0.695E-03
0.297E+00 -.419E+02 0.564E+02 -.359E+00 0.421E+02 -.567E+02 0.622E-01 -.152E+00 0.324E+00 0.271E-03 -.198E-02 -.983E-03
-.223E+02 0.383E+01 0.799E+02 0.225E+02 -.337E+01 -.809E+02 0.287E+00 -.452E+00 0.812E+00 -.295E-03 -.222E-02 -.151E-02
-.144E+00 0.722E-01 0.320E+03 0.153E+00 -.516E-01 -.322E+03 0.575E-02 -.458E-01 0.218E+01 0.613E-03 -.424E-02 -.908E-04
-.637E+02 -.340E+02 -.386E+03 0.646E+02 0.337E+02 0.388E+03 -.862E+00 0.393E+00 -.134E+01 -.112E-03 -.443E-05 -.645E-03
-.603E+01 0.494E+01 -.480E+03 0.590E+01 -.256E+01 0.472E+03 0.140E+00 -.236E+01 0.737E+01 0.383E-02 -.572E-02 0.715E-04
-----------------------------------------------------------------------------------------------
0.150E+02 0.449E+01 -.647E+02 0.533E-12 -.142E-12 0.909E-12 -.149E+02 -.449E+01 0.648E+02 0.508E-02 -.292E-06 -.465E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96802 1.98474 12.49853 0.020775 -0.018270 -0.009133
2.88020 1.92013 8.39306 -0.138511 -0.006537 0.014459
0.96007 1.92013 7.02047 0.004468 0.005733 -0.115736
2.86956 1.76443 13.89434 -0.016256 -0.000493 0.029836
0.95723 -0.03340 11.19101 0.011569 0.017727 -0.044848
2.88020 0.00000 9.74976 -0.404359 -0.055101 -0.023698
0.96007 0.00000 5.64686 0.030332 -0.011027 0.103439
2.31606 -0.06537 15.31680 -0.037930 0.020168 -0.010515
0.94174 5.70254 12.59804 -0.015618 0.012999 0.015370
2.88020 5.76040 8.39306 -0.034671 -0.022926 0.042217
0.96007 5.76040 7.02047 -0.014521 -0.030909 0.022361
2.95943 5.67249 13.88137 -0.000352 0.013427 -0.004263
0.96435 3.86252 11.10832 -0.006410 0.003610 0.022312
2.88020 3.84027 9.74976 0.045805 0.005022 -0.050731
0.96007 3.84027 5.64686 0.041808 -0.000399 0.054701
3.96265 3.70145 14.62382 -0.005983 0.005667 -0.033227
0.97563 9.52133 12.61292 -0.010077 0.015737 -0.013498
2.88020 9.60067 8.39306 -0.011728 0.014751 0.062735
0.96007 9.60067 7.02047 -0.045456 0.046761 0.074539
2.99414 9.56867 13.87611 -0.010542 -0.003859 -0.007482
0.95239 7.61903 11.19569 -0.001255 0.010737 0.003206
2.88020 7.68054 9.74976 -0.312952 -0.036634 0.080999
0.96007 7.68054 5.64686 0.019819 -0.010682 -0.110647
4.03980 7.60739 14.59247 -0.013905 0.001080 -0.000868
0.97697 13.28883 12.48520 0.011696 0.052518 -0.007621
2.88020 13.44094 8.39306 -0.154735 0.015780 0.043121
0.96007 13.44094 7.02047 -0.031532 0.066865 -0.091604
2.87692 13.48233 13.88580 -0.010362 0.015316 0.028125
0.95164 11.40162 11.13080 -0.005955 0.015775 -0.001504
2.88020 11.52081 9.74976 -0.052396 -0.160008 0.006108
0.96007 11.52081 5.64686 0.028113 -0.014865 0.028299
3.97278 11.54447 14.63401 -0.022673 0.002818 -0.026927
4.81215 1.81125 12.48336 -0.011936 -0.011077 0.024562
6.72047 1.92013 8.39306 0.126186 0.007775 0.006493
4.80034 1.92013 7.02047 0.031053 -0.014991 -0.017137
6.71235 1.96491 13.87490 -0.001991 -0.006209 -0.002619
4.79814 -0.01552 11.04660 -0.002603 -0.002154 0.012626
6.72047 0.00000 9.74976 0.342394 -0.057111 -0.006137
4.80034 0.00000 5.64686 0.007613 -0.011129 0.005255
7.66205 -0.05839 14.60268 0.031120 0.007695 0.002858
4.85817 5.72848 12.38804 0.000037 -0.014973 -0.012817
6.72047 5.76040 8.39306 0.052570 -0.002708 0.024121
4.80034 5.76040 7.02047 -0.018209 0.002270 -0.067975
6.63581 5.70598 13.93856 -0.015916 -0.005207 0.000559
4.79851 3.76007 11.11453 -0.006738 -0.010383 0.002162
6.72047 3.84027 9.74976 -0.037398 -0.044511 -0.004483
4.80034 3.84027 5.64686 -0.005296 0.013538 0.017516
6.19465 3.79389 15.30629 -0.029348 -0.008996 -0.006650
4.86222 9.60147 12.36599 -0.005624 0.009316 -0.007265
6.72047 9.60067 8.39306 0.019679 -0.018229 0.045675
4.80034 9.60067 7.02047 -0.016184 -0.003462 -0.033500
6.60735 9.57863 13.94685 -0.005399 -0.001417 -0.007731
4.80801 7.66293 11.06660 -0.004401 -0.001366 -0.010580
6.72047 7.68054 9.74976 0.350479 0.014673 -0.003104
4.80034 7.68054 5.64686 0.045801 -0.006370 0.096652
6.24659 7.63647 15.28084 -0.023107 -0.006485 -0.015295
4.81360 13.51499 12.47651 -0.009773 0.011903 0.031175
6.72047 13.44094 8.39306 0.144356 -0.010363 0.013812
4.80034 13.44094 7.02047 0.028994 0.009712 0.003912
6.69637 13.29255 13.88424 -0.007708 0.022470 -0.004239
4.80069 11.57463 11.11344 -0.000756 0.008455 0.000778
6.72047 11.52081 9.74976 0.085690 -0.101429 0.050214
4.80034 11.52081 5.64686 -0.008685 -0.032193 -0.014566
6.19659 11.48012 15.34699 -0.036243 0.014645 -0.037279
8.64372 1.97142 12.48476 0.016101 -0.001853 -0.008840
10.56074 1.92013 8.39306 -0.154202 -0.000803 -0.042644
8.64061 1.92013 7.02047 -0.052036 0.015112 -0.108732
10.47611 1.68693 13.94635 0.031796 0.007858 -0.003218
8.63962 -0.03684 11.18300 0.007408 0.002397 -0.002923
10.56074 0.00000 9.74976 -0.469175 -0.017739 -0.003122
8.64061 0.00000 5.64686 0.022778 -0.005418 0.079685
9.87613 -0.11325 15.36785 0.014774 0.024553 -0.014127
8.61028 5.71836 12.58348 0.004722 -0.009792 0.013561
10.56074 5.76040 8.39306 0.064572 -0.035888 0.019156
8.64061 5.76040 7.02047 0.030685 -0.023822 0.026953
10.68011 5.61512 13.74933 0.018957 0.013433 0.030768
8.64387 3.86534 11.11363 0.007043 0.003240 0.010589
10.56074 3.84027 9.74976 -0.101864 -0.130168 -0.072121
8.64061 3.84027 5.64686 0.005697 -0.024213 0.038969
11.57650 3.62703 14.60415 0.027569 0.017030 0.007451
8.60437 9.53773 12.62938 0.003991 0.008075 0.008504
10.56074 9.60067 8.39306 0.191886 -0.011627 0.054690
8.64061 9.60067 7.02047 0.008121 0.041995 0.079466
10.47612 9.44162 14.19858 0.025626 0.024217 -0.016358
8.63982 7.64345 11.19438 0.013078 -0.010275 0.021203
10.56074 7.68054 9.74976 -0.565010 0.035661 0.226365
8.64061 7.68054 5.64686 -0.015559 -0.015029 -0.093396
11.27337 7.43174 15.22164 0.019243 0.037070 -0.007751
8.64620 13.31464 12.50471 -0.005187 0.001046 -0.019607
10.56074 13.44094 8.39306 -0.163297 0.003125 -0.073011
8.64061 13.44094 7.02047 -0.040752 0.080552 -0.090285
10.53374 13.45938 13.93315 0.005319 0.032968 -0.017971
8.65316 11.42086 11.14499 0.015091 -0.008047 0.005167
10.56074 11.52081 9.74976 -0.544902 -0.027981 -0.192889
8.64061 11.52081 5.64686 0.016140 -0.007304 0.030802
11.24120 11.49748 15.17402 -0.003864 0.022547 0.007397
12.46980 1.77528 12.58580 -0.004907 0.026471 -0.012723
14.40101 1.92013 8.39306 0.151790 0.037042 -0.060609
12.48088 1.92013 7.02047 0.048146 -0.025700 0.044331
14.40965 1.94028 13.91416 0.005403 -0.009454 0.009154
12.47708 0.08171 11.03447 0.002702 0.021258 -0.021586
14.40101 0.00000 9.74976 0.420594 0.021384 0.079053
12.48088 0.00000 5.64686 0.001897 -0.002834 -0.053761
0.09712 -0.05304 14.56348 -0.083706 0.016079 0.186416
12.51966 5.46588 12.27813 0.020183 0.034247 0.025685
14.40101 5.76040 8.39306 -0.065075 -0.017825 0.007021
12.48088 5.76040 7.02047 -0.014370 0.017784 -0.014830
14.27212 5.50084 13.85989 0.003818 0.010157 0.000421
12.47947 3.55986 11.06503 -0.003708 0.010460 0.022289
14.40101 3.84027 9.74976 0.071501 -0.214660 -0.077892
12.48088 3.84027 5.64686 -0.026934 0.013149 -0.030463
13.81014 3.71713 15.39825 0.023080 0.004874 -0.016853
12.51504 8.08249 13.22305 -0.002292 0.010232 -0.021973
14.40101 9.60067 8.39306 -0.161507 -0.018590 0.056338
12.48088 9.60067 7.02047 -0.020593 -0.003607 -0.020344
14.50696 9.44867 14.22420 -0.003392 0.030516 -0.005880
12.48778 7.38458 11.01123 0.005711 0.009400 -0.010273
14.40101 7.68054 9.74976 0.564874 0.060609 0.168621
12.48088 7.68054 5.64686 0.045213 -0.008640 0.056525
13.74853 7.42297 15.20247 -0.019135 0.044106 -0.020552
12.46689 13.74290 12.55858 -0.014742 0.041828 -0.001471
14.40101 13.44094 8.39306 0.169392 -0.007961 -0.100425
12.48088 13.44094 7.02047 0.031554 0.004358 0.073345
14.40038 13.33136 13.86924 0.002980 0.042043 0.004905
12.47936 12.06433 10.89214 0.000880 0.047914 0.002579
14.40101 11.52081 9.74976 0.484342 0.006792 -0.230321
12.48088 11.52081 5.64686 0.014621 -0.029427 -0.053959
13.70640 11.47480 15.26153 0.028792 0.051100 -0.028380
12.49971 10.68406 12.93553 0.013284 0.013501 -0.014640
-----------------------------------------------------------------------------------
total drift: 0.034473 -0.004760 0.010547
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.8565490279 eV
energy without entropy= -640.8665177534 energy(sigma->0) = -640.85987194
d Force = 0.9630269E-02[ 0.707E-02, 0.122E-01] d Energy = 0.9625938E-02 0.433E-05
d Force =-0.2031583E+01[-0.203E+01,-0.203E+01] d Ewald =-0.2031574E+01-0.930E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2497: real time 0.2496
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.009626 1 .order -0.009630 -0.012188 -0.007073
(g-gl).g = 0.611E-02 g.g = 0.926E-02 gl.gl = 0.163E-01
g(Force) = 0.926E-02 g(Stress)= 0.000E+00 ortho = 0.420E-03
gamma = 0.37451
trial = 1.29380
opt step = 3.08277 (harmonic = 3.08277) maximal distance =0.03260656
next E = -640.861443 (d E = -0.01452)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1951: real time 0.1950
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4428: real time 0.4488
LOOP+: cpu time 23.4712: real time 23.6243
----------------------------------------- Iteration 89( 1) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3429: real time 2.3569
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1158: real time 0.1232
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7130: real time 2.7346
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2595944E-02 (-0.5813832E-01)
number of electron 525.9999867 magnetization
augmentation part -22.6678195 magnetization
free energy = -0.640859148192E+03 energy without entropy= -0.640866284113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6636: real time 2.6774
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1234
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0334: real time 3.0543
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2415624E-02 (-0.2839372E-02)
number of electron 525.9999866 magnetization
augmentation part -22.6683402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9725
0.9725
free energy = -0.640861563816E+03 energy without entropy= -0.640869225387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.8050: real time 2.8184
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1161: real time 0.1235
MIXING: cpu time 0.0071: real time 0.0071
--------------------------------------------
LOOP: cpu time 3.1750: real time 3.1958
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.9334501E-04 (-0.1630354E-03)
number of electron 525.9999866 magnetization
augmentation part -22.6684135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0812
1.0812 1.0812
free energy = -0.640861470471E+03 energy without entropy= -0.640868894082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 4) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2177
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7483: real time 2.7608
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1167: real time 0.1244
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.1199: real time 3.1401
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.8355099E-04 (-0.9475782E-04)
number of electron 525.9999866 magnetization
augmentation part -22.6683670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0374
1.3448 1.3448 0.4228
free energy = -0.640861554022E+03 energy without entropy= -0.640869777261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 5) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7146: real time 2.7295
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1166: real time 0.1235
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.0862: real time 3.1078
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1119058E-03 (-0.7768748E-04)
number of electron 525.9999866 magnetization
augmentation part -22.6682957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1430
2.3139 0.9809 0.9809 0.2963
free energy = -0.640861442117E+03 energy without entropy= -0.640869132708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 6) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6963: real time 2.7102
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1237
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0679: real time 3.0890
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.4565758E-05 (-0.2404914E-04)
number of electron 525.9999866 magnetization
augmentation part -22.6682934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0357
2.4365 0.9998 0.9998 0.4592 0.2831
free energy = -0.640861446682E+03 energy without entropy= -0.640869009743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 7) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2170
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.1212: real time 2.1347
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1159: real time 0.1228
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 2.4925: real time 2.5131
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.1205398E-04 (-0.6462907E-05)
number of electron 525.9999866 magnetization
augmentation part -22.6682697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0433
2.4573 1.1374 1.1374 0.8588 0.2900 0.3788
free energy = -0.640861434628E+03 energy without entropy= -0.640869094024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 8) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2171
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.7086: real time 1.7224
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 1.9551: real time 1.9688
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1669832E-06 (-0.1179892E-05)
number of electron 525.9999866 magnetization
augmentation part -22.6682697 magnetization
free energy = -0.640861434795E+03 energy without entropy= -0.640869175676E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
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6 -88.2960 7 -88.3805 8 -88.2813 9 -88.7925 10 -88.2941
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121 -88.6164 122 -88.3291 123 -88.0417 124 -88.7704 125 -88.8208
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E-fermi : 0.6263 XC(G=0): -5.7648 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
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241 0.0528 2.00038
242 0.0655 2.00054
243 0.0881 2.00094
244 0.1239 2.00219
245 0.1474 2.00366
246 0.1723 2.00607
247 0.1826 2.00741
248 0.2115 2.01249
249 0.3601 2.06790
250 0.3671 2.06950
251 0.3750 2.07062
252 0.3910 2.07015
253 0.4072 2.06483
254 0.4248 2.05180
255 0.4802 1.94021
256 0.4868 1.91799
257 0.4908 1.90359
258 0.4979 1.87595
259 0.5072 1.83616
260 0.5232 1.75690
261 0.5485 1.60650
262 0.5503 1.59472
263 0.5561 1.55579
264 0.5663 1.48385
265 0.7405 0.18709
266 0.7856 0.02182
267 0.8775 -0.07063
268 0.9663 -0.03712
269 1.1518 -0.00129
270 1.1998 -0.00038
271 1.3016 -0.00002
272 1.3200 -0.00001
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283 1.7157 -0.00000
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324 3.2100 -0.00000
325 3.2227 -0.00000
326 3.2452 -0.00000
327 3.2709 -0.00000
328 3.2973 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 0.000 -0.001 -0.004 0.000 -0.002
26.561 37.068 -0.003 0.000 -0.001 -0.005 0.000 -0.002
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total augmentation occupancy for first ion, spin component: 1
5.877 -2.268 -0.022 0.046 0.001 0.013 -0.025 0.001
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1163: real time 0.1239
FORLOC: cpu time 0.2395: real time 0.2394
FORNL : cpu time 0.4201: real time 0.4229
STRESS: cpu time 1.2805: real time 1.2844
FORCOR: cpu time 0.4572: real time 0.4571
FORHAR: cpu time 0.2790: real time 0.2789
MIXING: cpu time 0.0094: real time 0.0094
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37489.22474 38809.56543-47984.44117 -8.76926 -119.26131 86.20482
Hartree 41089.97437 41716.74706-39876.55213 -7.33434 -68.56583 19.80544
E(xc) -1670.07709 -1671.50992 -1670.40882 -0.02127 -0.08053 -0.47255
Local -85129.08713-87169.24253 81310.38351 16.14750 188.57358 -116.15215
n-local 5045.71177 5146.98121 5020.24925 0.14339 -4.68670 16.77488
augment -575.52496 -593.72435 -577.74985 -0.02219 0.90611 -1.74400
Kinetic 3598.89158 3680.24437 3648.06072 0.62492 6.23665 -5.48556
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.2349416 42.7130549 -6.8067216 0.7687484 3.1219681 -1.0691083
in kB -8.8641940 13.9018769 -2.2153931 0.2502056 1.0161113 -0.3479642
external PRESSURE = 0.9407633 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.840E+01 -.123E+02 -.135E+03 0.870E+01 0.131E+02 0.135E+03 -.252E+00 -.848E+00 -.877E-01 0.909E-03 0.587E-03 0.356E-02
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-.992E+01 -.565E+01 -.407E+02 0.996E+01 0.603E+01 0.397E+02 -.159E-01 -.353E+00 0.950E+00 0.254E-02 -.439E-03 0.180E-02
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-.550E+01 0.477E+01 -.479E+03 0.536E+01 -.233E+01 0.471E+03 0.141E+00 -.241E+01 0.739E+01 0.214E-02 -.315E-02 0.993E-02
-----------------------------------------------------------------------------------------------
0.150E+02 0.447E+01 -.651E+02 0.639E-12 0.110E-12 0.739E-12 -.149E+02 -.447E+01 0.650E+02 0.326E-02 0.154E-02 0.134E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97025 1.98600 12.49978 0.049041 -0.049361 -0.054855
2.88020 1.92013 8.39306 -0.140129 -0.006911 0.012205
0.96007 1.92013 7.02047 0.004288 0.004747 -0.115284
2.86486 1.75351 13.89999 0.015693 0.044940 0.016217
0.95561 -0.03275 11.18747 0.030015 0.027118 -0.009102
2.88020 0.00000 9.74976 -0.403789 -0.051927 -0.028934
0.96007 0.00000 5.64686 0.029459 -0.010564 0.102737
2.31348 -0.06445 15.33572 -0.012887 0.015359 -0.005493
0.94063 5.70414 12.60040 -0.011972 0.009371 0.010489
2.88020 5.76040 8.39306 -0.034084 -0.021954 0.042266
0.96007 5.76040 7.02047 -0.014913 -0.031986 0.022458
2.95875 5.66876 13.87937 0.025743 0.039050 -0.003671
0.96427 3.86399 11.11202 0.000244 0.005398 -0.010682
2.88020 3.84027 9.74976 0.032763 0.003373 -0.036083
0.96007 3.84027 5.64686 0.041630 0.001105 0.055216
3.95757 3.69486 14.61946 -0.018961 0.001840 -0.035871
0.97643 9.52254 12.61485 -0.026096 0.002480 -0.048021
2.88020 9.60067 8.39306 -0.012850 0.013166 0.063849
0.96007 9.60067 7.02047 -0.045348 0.047802 0.075515
2.99417 9.56756 13.87340 0.012010 0.034216 0.007980
0.95153 7.61827 11.19539 0.003315 0.034954 0.016560
2.88020 7.68054 9.74976 -0.314521 -0.038713 0.086111
0.96007 7.68054 5.64686 0.019816 -0.010106 -0.112109
4.03877 7.60690 14.59195 -0.047213 -0.024419 -0.012925
0.97799 13.29155 12.48630 0.024117 0.071408 -0.023605
2.88020 13.44094 8.39306 -0.153796 0.014504 0.040661
0.96007 13.44094 7.02047 -0.030991 0.067287 -0.091412
2.87392 13.49371 13.89088 -0.022947 -0.005717 0.017302
0.95156 11.40403 11.13230 -0.000563 0.004647 -0.000504
2.88020 11.52081 9.74976 -0.050760 -0.155464 0.018746
0.96007 11.52081 5.64686 0.027456 -0.015514 0.028260
3.96713 11.55253 14.62621 -0.025071 -0.042004 -0.019959
4.81054 1.81001 12.48538 -0.031581 -0.023378 0.031467
6.72047 1.92013 8.39306 0.126497 0.009818 0.004659
4.80034 1.92013 7.02047 0.030159 -0.015210 -0.016851
6.71243 1.96179 13.87295 -0.000210 -0.002202 0.023463
4.79842 -0.01492 11.04584 -0.013166 -0.015689 0.024306
6.72047 0.00000 9.74976 0.345188 -0.058536 -0.011047
4.80034 0.00000 5.64686 0.008048 -0.011485 0.005214
7.66728 -0.05863 14.60354 -0.000856 0.021912 -0.007050
4.85905 5.72773 12.38544 -0.021865 -0.026076 0.004513
6.72047 5.76040 8.39306 0.053345 -0.002009 0.025995
4.80034 5.76040 7.02047 -0.018075 0.001730 -0.067639
6.63424 5.70508 13.93774 -0.012176 -0.023361 0.015994
4.79790 3.75726 11.11502 -0.002904 0.001899 -0.006452
6.72047 3.84027 9.74976 -0.036902 -0.051163 0.004859
4.80034 3.84027 5.64686 -0.004426 0.014284 0.017445
6.18635 3.78953 15.30329 -0.002366 0.010725 -0.017154
4.86303 9.60184 12.36472 -0.018345 -0.004646 0.002468
6.72047 9.60067 8.39306 0.020680 -0.018087 0.047886
4.80034 9.60067 7.02047 -0.016077 -0.003065 -0.031690
6.60626 9.57755 13.94674 0.010211 0.007180 -0.004313
4.80750 7.66243 11.06760 0.007247 0.006206 -0.032784
6.72047 7.68054 9.74976 0.349412 0.011431 0.011425
4.80034 7.68054 5.64686 0.044440 -0.006073 0.094716
6.24201 7.63542 15.27884 0.006973 -0.005404 -0.006264
4.81053 13.51548 12.47911 -0.001067 0.036333 0.022627
6.72047 13.44094 8.39306 0.142919 -0.011190 0.012091
4.80034 13.44094 7.02047 0.028214 0.011127 0.004196
6.69647 13.29644 13.88333 0.003305 0.006756 -0.004905
4.80066 11.57506 11.11544 -0.005442 0.016402 -0.017775
6.72047 11.52081 9.74976 0.083847 -0.096503 0.061070
4.80034 11.52081 5.64686 -0.008222 -0.033289 -0.015781
6.18878 11.48280 15.34070 -0.026410 0.009265 -0.038730
8.64289 1.97128 12.48501 0.038294 -0.034885 -0.016591
10.56074 1.92013 8.39306 -0.151863 0.001759 -0.041595
8.64061 1.92013 7.02047 -0.050232 0.014530 -0.109485
10.48159 1.69131 13.94203 -0.012422 -0.034972 0.008561
8.64075 -0.03916 11.18059 -0.000608 0.025823 0.023779
10.56074 0.00000 9.74976 -0.473304 -0.015904 -0.022662
8.64061 0.00000 5.64686 0.021385 -0.004873 0.080151
9.87828 -0.10852 15.36471 0.036211 0.028257 -0.001640
8.61132 5.71647 12.58493 -0.002200 -0.020723 0.015129
10.56074 5.76040 8.39306 0.060941 -0.035381 0.019725
8.64061 5.76040 7.02047 0.030792 -0.025363 0.026226
10.67980 5.61266 13.75402 0.057294 0.024789 0.010859
8.64407 3.86198 11.11479 0.002083 0.039558 -0.009231
10.56074 3.84027 9.74976 -0.093051 -0.130612 -0.059791
8.64061 3.84027 5.64686 0.006222 -0.023060 0.039976
11.58013 3.62573 14.60750 0.030573 0.056735 0.005230
8.60649 9.53501 12.63012 -0.019024 0.042520 0.009109
10.56074 9.60067 8.39306 0.191106 -0.010345 0.055802
8.64061 9.60067 7.02047 0.007784 0.041512 0.080101
10.47891 9.44235 14.19521 0.029768 0.038114 -0.001025
8.64010 7.64225 11.19729 0.014863 -0.020019 -0.009233
10.56074 7.68054 9.74976 -0.572930 0.031772 0.231434
8.64061 7.68054 5.64686 -0.016189 -0.014148 -0.093528
11.27446 7.43445 15.22203 0.007904 0.022848 -0.018074
8.64841 13.31380 12.50434 -0.029079 0.014693 -0.017199
10.56074 13.44094 8.39306 -0.162279 0.002151 -0.073979
8.64061 13.44094 7.02047 -0.039959 0.080370 -0.090976
10.53308 13.46323 13.93269 0.027884 0.016139 -0.008654
8.65313 11.42184 11.14598 0.018507 -0.041977 -0.002721
10.56074 11.52081 9.74976 -0.547404 -0.026204 -0.190076
8.64061 11.52081 5.64686 0.017057 -0.007136 0.030675
11.24334 11.49972 15.17333 -0.007709 0.018754 -0.009230
12.47261 1.77440 12.58493 0.001998 0.077641 -0.037140
14.40101 1.92013 8.39306 0.151910 0.037205 -0.059888
12.48088 1.92013 7.02047 0.046910 -0.025256 0.042330
14.41604 1.94254 13.90641 -0.044818 -0.011665 0.076880
12.47622 0.08625 11.03239 0.016441 0.001599 -0.031224
14.40101 0.00000 9.74976 0.405861 0.022745 0.060405
12.48088 0.00000 5.64686 0.003193 -0.003551 -0.052277
0.09633 -0.04803 14.58072 -0.098353 0.004038 0.137197
12.52459 5.46181 12.27895 -0.022336 0.208914 0.105931
14.40101 5.76040 8.39306 -0.062537 -0.018076 0.006719
12.48088 5.76040 7.02047 -0.013145 0.017651 -0.014802
14.27356 5.49812 13.86366 0.003883 0.049523 -0.019996
12.48030 3.56865 11.06889 -0.014557 -0.144344 -0.051412
14.40101 3.84027 9.74976 0.079430 -0.213443 -0.062876
12.48088 3.84027 5.64686 -0.025707 0.012157 -0.028883
13.81441 3.71607 15.39662 0.025303 -0.026348 -0.002612
12.51503 8.08547 13.22185 -0.014809 0.000747 -0.044487
14.40101 9.60067 8.39306 -0.159696 -0.018986 0.057551
12.48088 9.60067 7.02047 -0.018766 -0.004129 -0.019815
14.50477 9.45471 14.22163 0.022790 -0.010766 0.007714
12.48796 7.38645 11.01036 0.004569 -0.037269 0.027831
14.40101 7.68054 9.74976 0.565808 0.061746 0.161925
12.48088 7.68054 5.64686 0.043463 -0.008812 0.054581
13.74598 7.42589 15.19816 0.006266 0.047499 -0.013479
12.46651 13.75067 12.55951 -0.015525 0.000351 -0.019992
14.40101 13.44094 8.39306 0.171005 -0.007863 -0.101776
12.48088 13.44094 7.02047 0.030878 0.003578 0.071041
14.40280 13.33963 13.86609 -0.021062 0.029529 0.041156
12.47922 12.06754 10.89115 0.002403 0.074475 0.009566
14.40101 11.52081 9.74976 0.484956 0.012509 -0.224780
12.48088 11.52081 5.64686 0.014832 -0.029195 -0.052713
13.70773 11.47850 15.25654 0.025619 0.080331 -0.024464
12.50218 10.68659 12.93209 -0.005717 0.026913 -0.003300
-----------------------------------------------------------------------------------
total drift: 0.031411 0.000967 0.022360
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.8614347954 eV
energy without entropy= -640.8691756755 energy(sigma->0) = -640.86401509
d Force = 0.4864341E-02[-0.510E-04, 0.978E-02] d Energy = 0.4885767E-02-0.214E-04
d Force =-0.2809897E+01[-0.281E+01,-0.281E+01] d Ewald =-0.2809872E+01-0.250E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2515: real time 0.2515
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1948: real time 0.1948
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4506: real time 0.4556
LOOP+: cpu time 26.4003: real time 26.5796
----------------------------------------- Iteration 90( 1) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2177
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3125: real time 2.3259
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1240
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6831: real time 2.7042
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.6051764E-02 (-0.2238824E-01)
number of electron 525.9999878 magnetization
augmentation part -22.6679861 magnetization
free energy = -0.640867486393E+03 energy without entropy= -0.640873680153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6552: real time 2.6687
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1164: real time 0.1235
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0252: real time 3.0457
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.9229818E-03 (-0.1064852E-02)
number of electron 525.9999878 magnetization
augmentation part -22.6680776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9499
0.9499
free energy = -0.640868409374E+03 energy without entropy= -0.640874820438E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7976: real time 2.8107
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1160: real time 0.1234
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.1679: real time 3.1883
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.5856462E-05 (-0.6774519E-04)
number of electron 525.9999878 magnetization
augmentation part -22.6680421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9046
0.9046 0.9046
free energy = -0.640868403518E+03 energy without entropy= -0.640874665658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 4) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7497: real time 2.7633
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1228
MIXING: cpu time 0.0077: real time 0.0077
--------------------------------------------
LOOP: cpu time 3.1207: real time 3.1408
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.3414541E-05 (-0.3977208E-04)
number of electron 525.9999878 magnetization
augmentation part -22.6680255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0071
1.3499 1.3499 0.3214
free energy = -0.640868400103E+03 energy without entropy= -0.640875050674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 5) ---------------------------------------
POTLOK: cpu time 0.2220: real time 0.2220
SETDIJ: cpu time 0.0293: real time 0.0293
EDDAV: cpu time 2.6558: real time 2.6697
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1250
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.0321: real time 3.0547
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.3332563E-04 (-0.1673451E-04)
number of electron 525.9999878 magnetization
augmentation part -22.6679662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1459
2.3206 0.9892 0.9892 0.2845
free energy = -0.640868366778E+03 energy without entropy= -0.640874807228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 6) ---------------------------------------
POTLOK: cpu time 0.2169: real time 0.2168
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.1707: real time 2.1853
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.4169: real time 2.4313
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.5342481E-05 (-0.7323051E-05)
number of electron 525.9999878 magnetization
augmentation part -22.6679662 magnetization
free energy = -0.640868372120E+03 energy without entropy= -0.640874764523E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5434 2 -88.3032 3 -88.0081 4 -88.5886 5 -88.6184
6 -88.2946 7 -88.3796 8 -88.2828 9 -88.7912 10 -88.2938
11 -88.0101 12 -88.6910 13 -88.3939 14 -88.2928 15 -88.3625
16 -88.9798 17 -89.0249 18 -88.3028 19 -88.0317 20 -88.7027
21 -88.6586 22 -88.3601 23 -88.3132 24 -89.1421 25 -88.6349
26 -88.3193 27 -88.0180 28 -88.6024 29 -88.5439 30 -88.3602
31 -88.3639 32 -89.0302 33 -88.4848 34 -88.2701 35 -88.0326
36 -88.4775 37 -88.1670 38 -88.3063 39 -88.3297 40 -88.9329
41 -88.4698 42 -88.2936 43 -88.0301 44 -88.4966 45 -88.3744
46 -88.2820 47 -88.3467 48 -88.1694 49 -88.4475 50 -88.2896
51 -88.0339 52 -88.5124 53 -88.2314 54 -88.3064 55 -88.4118
56 -88.1065 57 -88.4761 58 -88.2838 59 -88.0427 60 -88.4927
61 -88.3800 62 -88.3346 63 -88.3664 64 -88.1751 65 -88.4952
66 -88.3012 67 -87.9891 68 -88.6128 69 -88.5699 70 -88.3329
71 -88.3561 72 -88.2026 73 -88.6600 74 -88.3373 75 -88.0110
76 -88.7388 77 -88.3612 78 -88.3288 79 -88.3448 80 -89.0065
81 -88.8486 82 -88.3865 83 -88.0397 84 -89.4589 85 -88.5788
86 -88.4647 87 -88.3281 88 -89.0706 89 -88.5488 90 -88.3373
91 -88.0070 92 -88.7215 93 -88.4735 94 -88.4538 95 -88.3761
96 -88.9890 97 -88.5031 98 -88.2912 99 -88.0255 100 -88.5256
101 -88.2382 102 -88.3554 103 -88.3276 104 -89.0242 105 -88.3060
106 -88.3569 107 -88.0257 108 -88.7205 109 -88.3312 110 -88.3323
111 -88.3532 112 -88.2131 113 -89.3641 114 -88.3912 115 -88.0358
116 -89.4693 117 -88.5328 118 -88.4533 119 -88.3860 120 -88.9958
121 -88.6165 122 -88.3284 123 -88.0415 124 -88.7722 125 -88.8213
126 -88.4742 127 -88.3412 128 -89.0499 129-106.5743
E-fermi : 0.6265 XC(G=0): -5.7648 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0582 2.00000
2 -21.0361 2.00000
3 -21.0292 2.00000
4 -20.9997 2.00000
5 -20.9923 2.00000
6 -11.7421 2.00000
7 -11.0444 2.00000
8 -10.8792 2.00000
9 -10.7633 2.00000
10 -10.5075 2.00000
11 -10.4802 2.00000
12 -10.3954 2.00000
13 -10.3112 2.00000
14 -10.0548 2.00000
15 -10.0225 2.00000
16 -9.9990 2.00000
17 -9.9455 2.00000
18 -9.8886 2.00000
19 -9.7531 2.00000
20 -9.5793 2.00000
21 -9.5643 2.00000
22 -9.4043 2.00000
23 -9.3722 2.00000
24 -9.3516 2.00000
25 -9.3089 2.00000
26 -9.2183 2.00000
27 -9.1889 2.00000
28 -9.0113 2.00000
29 -8.9978 2.00000
30 -8.9913 2.00000
31 -8.9239 2.00000
32 -8.8911 2.00000
33 -8.8517 2.00000
34 -8.8106 2.00000
35 -8.7793 2.00000
36 -8.7107 2.00000
37 -8.6506 2.00000
38 -8.6424 2.00000
39 -8.5955 2.00000
40 -8.5355 2.00000
41 -8.4752 2.00000
42 -8.4460 2.00000
43 -8.4429 2.00000
44 -8.4330 2.00000
45 -8.3664 2.00000
46 -8.3309 2.00000
47 -8.2737 2.00000
48 -8.2370 2.00000
49 -8.2260 2.00000
50 -8.2172 2.00000
51 -8.1456 2.00000
52 -8.0856 2.00000
53 -7.9146 2.00000
54 -7.8936 2.00000
55 -7.8199 2.00000
56 -7.8124 2.00000
57 -7.7352 2.00000
58 -7.6974 2.00000
59 -7.5690 2.00000
60 -7.4841 2.00000
61 -7.3269 2.00000
62 -7.2929 2.00000
63 -7.2426 2.00000
64 -7.1998 2.00000
65 -7.1108 2.00000
66 -7.0837 2.00000
67 -7.0287 2.00000
68 -6.9734 2.00000
69 -6.8512 2.00000
70 -6.8052 2.00000
71 -6.6341 2.00000
72 -6.6164 2.00000
73 -6.5928 2.00000
74 -6.4888 2.00000
75 -6.3893 2.00000
76 -6.2892 2.00000
77 -6.2762 2.00000
78 -6.2165 2.00000
79 -6.1724 2.00000
80 -6.1506 2.00000
81 -6.1308 2.00000
82 -6.0294 2.00000
83 -5.9299 2.00000
84 -5.8962 2.00000
85 -5.8600 2.00000
86 -5.7732 2.00000
87 -5.7453 2.00000
88 -5.7235 2.00000
89 -5.7187 2.00000
90 -5.6970 2.00000
91 -5.6808 2.00000
92 -5.6525 2.00000
93 -5.6121 2.00000
94 -5.5682 2.00000
95 -5.5514 2.00000
96 -5.5351 2.00000
97 -5.5109 2.00000
98 -5.4544 2.00000
99 -5.3841 2.00000
100 -5.2841 2.00000
101 -5.2542 2.00000
102 -5.2524 2.00000
103 -5.2353 2.00000
104 -5.0895 2.00000
105 -4.9894 2.00000
106 -4.9204 2.00000
107 -4.7757 2.00000
108 -4.6225 2.00000
109 -4.5440 2.00000
110 -4.5006 2.00000
111 -4.4911 2.00000
112 -4.3826 2.00000
113 -4.3797 2.00000
114 -4.3311 2.00000
115 -4.3187 2.00000
116 -4.2611 2.00000
117 -4.2269 2.00000
118 -4.1713 2.00000
119 -4.0325 2.00000
120 -3.9966 2.00000
121 -3.9102 2.00000
122 -3.8476 2.00000
123 -3.8074 2.00000
124 -3.6912 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1160: real time 0.1235
FORLOC: cpu time 0.2399: real time 0.2398
FORNL : cpu time 0.4153: real time 0.4175
STRESS: cpu time 1.2810: real time 1.2848
FORCOR: cpu time 0.4571: real time 0.4570
FORHAR: cpu time 0.2786: real time 0.2786
MIXING: cpu time 0.0084: real time 0.0084
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37489.86829 38812.19389-47986.23208 -8.71076 -119.79629 85.98500
Hartree 41091.10113 41719.04477-39878.34159 -7.38405 -68.59624 19.86395
E(xc) -1670.09598 -1671.52665 -1670.42830 -0.02189 -0.07452 -0.47252
Local -85130.98820-87174.14127 81313.94744 16.15360 189.10593 -116.00507
n-local 5045.74183 5147.01374 5020.26481 0.16326 -4.80906 16.74376
augment -575.52249 -593.71229 -577.73428 -0.02154 0.91738 -1.74758
Kinetic 3599.05247 3680.27085 3648.11834 0.58917 6.21341 -5.41365
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.1911795 42.7948187 -6.7538891 0.7677917 2.9606004 -1.0461208
in kB -8.8499507 13.9284887 -2.1981976 0.2498942 0.9635907 -0.3404824
external PRESSURE = 0.9601135 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.150E+02 0.445E+01 -.650E+02 -.101E-11 -.604E-13 0.108E-11 -.149E+02 -.446E+01 0.652E+02 0.253E-03 0.662E-02 -.217E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97315 1.98490 12.49848 0.035039 -0.047428 -0.042631
2.88020 1.92013 8.39306 -0.139858 -0.006578 0.010463
0.96007 1.92013 7.02047 0.004332 0.004751 -0.116424
2.86298 1.74945 13.90350 0.011941 0.048066 0.007929
0.95583 -0.03145 11.18530 0.030455 0.022916 -0.002774
2.88020 0.00000 9.74976 -0.398945 -0.051325 -0.034780
0.96007 0.00000 5.64686 0.029440 -0.010915 0.103676
2.31168 -0.06343 15.34534 -0.009077 0.013412 -0.003670
0.93963 5.70530 12.60200 0.001555 0.010573 -0.000068
2.88020 5.76040 8.39306 -0.034152 -0.021764 0.042074
0.96007 5.76040 7.02047 -0.014856 -0.031548 0.022779
2.95931 5.66821 13.87820 0.010188 0.027933 -0.009556
0.96423 3.86495 11.11356 0.002552 0.004119 -0.018669
2.88020 3.84027 9.74976 0.025996 0.003251 -0.031971
0.96007 3.84027 5.64686 0.041646 0.001504 0.056104
3.95426 3.69150 14.61592 -0.009725 0.014923 -0.027898
0.97592 9.52325 12.61414 -0.019344 0.006394 -0.040814
2.88020 9.60067 8.39306 -0.012999 0.012361 0.064164
0.96007 9.60067 7.02047 -0.044892 0.048490 0.076993
2.99461 9.56820 13.87228 -0.003934 0.024334 0.001469
0.95120 7.61912 11.19582 0.004466 0.028574 0.011807
2.88020 7.68054 9.74976 -0.318544 -0.038578 0.086971
0.96007 7.68054 5.64686 0.019527 -0.010013 -0.113913
4.03656 7.60578 14.59122 -0.035336 -0.009661 -0.007373
0.97938 13.29550 12.48603 0.012360 0.062968 -0.023388
2.88020 13.44094 8.39306 -0.152838 0.014704 0.039071
0.96007 13.44094 7.02047 -0.030475 0.067322 -0.091691
2.87155 13.49940 13.89413 -0.019595 -0.018124 0.012227
0.95150 11.40544 11.13306 0.000242 0.014266 0.001787
2.88020 11.52081 9.74976 -0.052582 -0.152516 0.022737
0.96007 11.52081 5.64686 0.026735 -0.015961 0.027762
3.96331 11.55523 14.62146 -0.020137 -0.036794 -0.011016
4.80859 1.80854 12.48755 -0.024396 -0.018899 0.026757
6.72047 1.92013 8.39306 0.125722 0.010675 0.003479
4.80034 1.92013 7.02047 0.029451 -0.016286 -0.017138
6.71247 1.96009 13.87278 0.002152 0.003780 0.021010
4.79809 -0.01517 11.04631 -0.013423 -0.012017 0.018568
6.72047 0.00000 9.74976 0.342744 -0.057888 -0.006933
4.80034 0.00000 5.64686 0.008256 -0.011581 0.005058
7.66996 -0.05797 14.60374 -0.008142 0.022084 -0.006627
4.85873 5.72641 12.38425 -0.020579 -0.013871 0.003084
6.72047 5.76040 8.39306 0.052622 -0.002429 0.026200
4.80034 5.76040 7.02047 -0.018041 0.002423 -0.067435
6.63300 5.70378 13.93789 -0.007463 -0.021593 0.014211
4.79748 3.75587 11.11505 -0.001473 -0.004578 -0.004217
6.72047 3.84027 9.74976 -0.036593 -0.052871 0.009199
4.80034 3.84027 5.64686 -0.003944 0.015139 0.017801
6.18197 3.78766 15.30112 0.003027 0.011843 -0.016530
4.86280 9.60187 12.36415 -0.015466 -0.006865 0.001631
6.72047 9.60067 8.39306 0.020815 -0.017391 0.049063
4.80034 9.60067 7.02047 -0.016073 -0.002398 -0.029845
6.60605 9.57724 13.94652 0.008468 0.008320 -0.002412
4.80750 7.66239 11.06696 0.009511 0.000547 -0.026437
6.72047 7.68054 9.74976 0.356090 0.009693 0.015617
4.80034 7.68054 5.64686 0.043471 -0.005534 0.093498
6.23987 7.63469 15.27759 0.007303 -0.003720 -0.006690
4.80889 13.51702 12.48127 -0.001895 0.029097 0.018978
6.72047 13.44094 8.39306 0.142402 -0.011111 0.011743
4.80034 13.44094 7.02047 0.027494 0.009882 0.005416
6.69664 13.29870 13.88268 0.008468 0.004584 -0.004812
4.80045 11.57586 11.11584 -0.005070 0.020927 -0.012221
6.72047 11.52081 9.74976 0.086225 -0.095474 0.067444
4.80034 11.52081 5.64686 -0.007554 -0.033572 -0.017676
6.18379 11.48451 15.33607 -0.021330 0.003823 -0.035456
8.64382 1.96997 12.48455 0.032903 -0.022369 -0.014779
10.56074 1.92013 8.39306 -0.152967 0.002064 -0.043172
8.64061 1.92013 7.02047 -0.049681 0.013859 -0.111422
10.48400 1.69234 13.94010 -0.008792 -0.017239 0.008703
8.64131 -0.03944 11.18018 -0.004523 0.023133 0.021775
10.56074 0.00000 9.74976 -0.476650 -0.014242 -0.032446
8.64061 0.00000 5.64686 0.020041 -0.005291 0.081787
9.88067 -0.10507 15.36302 0.037706 0.015795 0.009860
8.61178 5.71476 12.58622 0.003381 -0.015771 0.022066
10.56074 5.76040 8.39306 0.060849 -0.036436 0.019441
8.64061 5.76040 7.02047 0.030332 -0.022922 0.026560
10.68167 5.61226 13.75684 0.034111 0.038012 0.006082
8.64425 3.86164 11.11506 0.000131 0.033210 -0.011664
10.56074 3.84027 9.74976 -0.091843 -0.130196 -0.056536
8.64061 3.84027 5.64686 0.006772 -0.022582 0.041789
11.58310 3.62707 14.60942 0.024098 0.038646 0.001506
8.60692 9.53511 12.63082 -0.017184 0.033977 0.007167
10.56074 9.60067 8.39306 0.192842 -0.009058 0.057227
8.64061 9.60067 7.02047 0.007181 0.040551 0.081723
10.48141 9.44408 14.19342 0.019030 0.038018 0.001833
8.64077 7.64092 11.19847 0.008855 -0.013597 -0.010999
10.56074 7.68054 9.74976 -0.570815 0.027579 0.236558
8.64061 7.68054 5.64686 -0.015987 -0.013533 -0.094885
11.27531 7.43667 15.22160 0.004872 0.025141 -0.015275
8.64852 13.31389 12.50354 -0.025068 0.011091 -0.013546
10.56074 13.44094 8.39306 -0.163646 0.001184 -0.074784
8.64061 13.44094 7.02047 -0.039965 0.079812 -0.091826
10.53373 13.46580 13.93214 0.018554 0.008369 -0.008442
8.65377 11.42086 11.14640 0.011842 -0.034454 -0.007453
10.56074 11.52081 9.74976 -0.539391 -0.023002 -0.186357
8.64061 11.52081 5.64686 0.017647 -0.007197 0.030089
11.24417 11.50155 15.17264 -0.000795 0.023791 -0.011721
12.47414 1.77670 12.58316 0.003069 0.054073 -0.023196
14.40101 1.92013 8.39306 0.153425 0.037628 -0.061354
12.48088 1.92013 7.02047 0.046440 -0.025947 0.040371
14.41777 1.94330 13.90512 -0.043207 -0.020828 0.071738
12.47635 0.08866 11.03020 0.016122 -0.000672 -0.015702
14.40101 0.00000 9.74976 0.409252 0.024121 0.046955
12.48088 0.00000 5.64686 0.003671 -0.004002 -0.051107
0.09243 -0.04529 14.59453 -0.089142 0.000454 0.107280
12.52636 5.46712 12.28314 -0.032502 0.097683 0.048356
14.40101 5.76040 8.39306 -0.061727 -0.019141 0.007289
12.48088 5.76040 7.02047 -0.012720 0.019292 -0.015318
14.27444 5.49847 13.86491 0.009946 0.057140 -0.002228
12.48022 3.56809 11.06906 -0.010534 -0.053759 -0.025565
14.40101 3.84027 9.74976 0.081448 -0.214663 -0.055770
12.48088 3.84027 5.64686 -0.024847 0.012537 -0.026743
13.81752 3.71459 15.39567 0.023721 -0.012509 0.005076
12.51451 8.08703 13.21965 -0.015897 0.015852 -0.030045
14.40101 9.60067 8.39306 -0.161205 -0.019212 0.059025
12.48088 9.60067 7.02047 -0.018199 -0.005169 -0.018971
14.50445 9.45746 14.22057 0.028073 -0.007764 0.009688
12.48821 7.38610 11.01090 0.000211 -0.015124 -0.002781
14.40101 7.68054 9.74976 0.566333 0.061088 0.162834
12.48088 7.68054 5.64686 0.042417 -0.008301 0.053303
13.74488 7.42909 15.19544 0.014873 0.041176 -0.007318
12.46576 13.75471 12.55928 -0.005776 -0.002320 -0.018642
14.40101 13.44094 8.39306 0.172836 -0.009087 -0.103115
12.48088 13.44094 7.02047 0.030641 0.003281 0.070339
14.40331 13.34497 13.86592 -0.021555 0.031678 0.032793
12.47923 12.07184 10.89098 0.002563 0.066134 -0.002606
14.40101 11.52081 9.74976 0.480654 0.019481 -0.218654
12.48088 11.52081 5.64686 0.014992 -0.029307 -0.052803
13.70933 11.48327 15.25309 0.016869 0.065449 -0.017925
12.50325 10.68886 12.93018 -0.006051 0.029998 0.000234
-----------------------------------------------------------------------------------
total drift: 0.031418 0.000920 0.017197
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.8683721202 eV
energy without entropy= -640.8747645235 energy(sigma->0) = -640.87050292
d Force = 0.6946451E-02[ 0.565E-02, 0.824E-02] d Energy = 0.6937325E-02 0.913E-05
d Force =-0.1481088E+01[-0.148E+01,-0.148E+01] d Ewald =-0.1481088E+01-0.362E-06
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2494: real time 0.2493
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006937 1 .order -0.006946 -0.008245 -0.005648
(g-gl).g = 0.117E-01 g.g = 0.112E-01 gl.gl = 0.926E-02
g(Force) = 0.112E-01 g(Stress)= 0.000E+00 ortho =-0.285E-04
gamma = 1.26054
trial = 0.73619
opt step = 2.33793 (harmonic = 2.33793) maximal distance =0.04386200
next E = -640.874526 (d E = -0.01309)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1947: real time 0.1947
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4464: real time 0.4524
LOOP+: cpu time 21.1913: real time 21.3296
----------------------------------------- Iteration 91( 1) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0286: real time 0.0285
EDDAV: cpu time 2.3447: real time 2.3575
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1236
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7146: real time 2.7349
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1952064E-02 (-0.1057102E+00)
number of electron 525.9999899 magnetization
augmentation part -22.6674232 magnetization
free energy = -0.640870318842E+03 energy without entropy= -0.640873278678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6640: real time 2.6779
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1236
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0343: real time 3.0552
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4340159E-02 (-0.5015522E-02)
number of electron 525.9999898 magnetization
augmentation part -22.6675086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9556
0.9556
free energy = -0.640874659001E+03 energy without entropy= -0.640878196978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.8046: real time 2.8184
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1160: real time 0.1236
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.1748: real time 3.1962
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.8388952E-04 (-0.3014028E-03)
number of electron 525.9999898 magnetization
augmentation part -22.6675399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9858
0.9858 0.9858
free energy = -0.640874575111E+03 energy without entropy= -0.640877814229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 4) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.7497: real time 2.7638
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1232
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 3.1205: real time 3.1414
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.8887175E-04 (-0.1978615E-03)
number of electron 525.9999898 magnetization
augmentation part -22.6675290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0130
1.3434 1.3434 0.3524
free energy = -0.640874663983E+03 energy without entropy= -0.640878856683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 5) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6783: real time 2.6920
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1240
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.0493: real time 3.0704
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1962728E-03 (-0.1100706E-03)
number of electron 525.9999898 magnetization
augmentation part -22.6673984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
2.3279 0.9841 0.9841 0.2885
free energy = -0.640874467710E+03 energy without entropy= -0.640878080310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 6) ---------------------------------------
POTLOK: cpu time 0.2160: real time 0.2159
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6389: real time 2.6523
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1160: real time 0.1229
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 3.0089: real time 3.0290
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1428486E-04 (-0.3726487E-04)
number of electron 525.9999898 magnetization
augmentation part -22.6673775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0370
2.4580 1.0030 1.0030 0.2827 0.4381
free energy = -0.640874481995E+03 energy without entropy= -0.640877934126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 7) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.4435: real time 2.4580
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1159: real time 0.1232
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 2.8147: real time 2.8368
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1906013E-04 (-0.1211626E-04)
number of electron 525.9999898 magnetization
augmentation part -22.6673520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9938
2.4659 1.0352 1.0352 0.7624 0.2886 0.3751
free energy = -0.640874462935E+03 energy without entropy= -0.640878038226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 8) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 1.7486: real time 1.7619
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 1.9958: real time 2.0091
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.6956179E-06 (-0.2089159E-05)
number of electron 525.9999898 magnetization
augmentation part -22.6673520 magnetization
free energy = -0.640874462239E+03 energy without entropy= -0.640878090981E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5413 2 -88.3024 3 -88.0086 4 -88.5898 5 -88.6103
6 -88.2920 7 -88.3812 8 -88.2839 9 -88.7881 10 -88.2935
11 -88.0098 12 -88.6875 13 -88.3979 14 -88.2931 15 -88.3628
16 -88.9710 17 -89.0187 18 -88.3021 19 -88.0313 20 -88.6982
21 -88.6565 22 -88.3588 23 -88.3124 24 -89.1383 25 -88.6316
26 -88.3176 27 -88.0178 28 -88.6048 29 -88.5463 30 -88.3597
31 -88.3637 32 -89.0169 33 -88.4906 34 -88.2711 35 -88.0327
36 -88.4753 37 -88.1647 38 -88.3094 39 -88.3290 40 -88.9303
41 -88.4675 42 -88.2932 43 -88.0298 44 -88.4977 45 -88.3762
46 -88.2834 47 -88.3471 48 -88.1675 49 -88.4441 50 -88.2888
51 -88.0327 52 -88.5137 53 -88.2276 54 -88.3056 55 -88.4119
56 -88.1061 57 -88.4818 58 -88.2841 59 -88.0418 60 -88.4920
61 -88.3827 62 -88.3358 63 -88.3645 64 -88.1730 65 -88.4962
66 -88.3011 67 -87.9906 68 -88.6136 69 -88.5694 70 -88.3328
71 -88.3574 72 -88.1990 73 -88.6647 74 -88.3371 75 -88.0111
76 -88.7419 77 -88.3595 78 -88.3280 79 -88.3473 80 -89.0105
81 -88.8486 82 -88.3875 83 -88.0393 84 -89.4572 85 -88.5808
86 -88.4666 87 -88.3263 88 -89.0713 89 -88.5469 90 -88.3373
91 -88.0074 92 -88.7197 93 -88.4727 94 -88.4538 95 -88.3757
96 -88.9865 97 -88.5006 98 -88.2909 99 -88.0266 100 -88.5319
101 -88.2367 102 -88.3538 103 -88.3282 104 -89.0274 105 -88.3080
106 -88.3568 107 -88.0261 108 -88.7214 109 -88.3336 110 -88.3320
111 -88.3551 112 -88.2132 113 -89.3619 114 -88.3922 115 -88.0352
116 -89.4688 117 -88.5323 118 -88.4534 119 -88.3848 120 -88.9941
121 -88.6170 122 -88.3276 123 -88.0419 124 -88.7756 125 -88.8224
126 -88.4742 127 -88.3413 128 -89.0458 129-106.5712
E-fermi : 0.6263 XC(G=0): -5.7647 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.0333 2.00000
3 -21.0265 2.00000
4 -20.9966 2.00000
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235 -0.1371 2.00000
236 -0.1173 2.00000
237 -0.0529 2.00002
238 -0.0135 2.00006
239 -0.0126 2.00006
240 0.0375 2.00025
241 0.0530 2.00039
242 0.0649 2.00053
243 0.0962 2.00115
244 0.1250 2.00225
245 0.1489 2.00378
246 0.1758 2.00650
247 0.1838 2.00759
248 0.2131 2.01285
249 0.3597 2.06782
250 0.3659 2.06927
251 0.3758 2.07069
252 0.3936 2.06965
253 0.4090 2.06383
254 0.4247 2.05191
255 0.4806 1.93894
256 0.4873 1.91622
257 0.4917 1.90025
258 0.4981 1.87525
259 0.5073 1.83565
260 0.5260 1.74182
261 0.5479 1.61058
262 0.5503 1.59458
263 0.5554 1.56016
264 0.5667 1.48011
265 0.7359 0.20928
266 0.7877 0.01623
267 0.8777 -0.07061
268 0.9705 -0.03529
269 1.1515 -0.00129
270 1.1934 -0.00046
271 1.3028 -0.00002
272 1.3233 -0.00001
273 1.3512 -0.00000
274 1.3693 -0.00000
275 1.3830 -0.00000
276 1.4592 -0.00000
277 1.4622 -0.00000
278 1.4747 -0.00000
279 1.5032 -0.00000
280 1.5299 -0.00000
281 1.5965 -0.00000
282 1.6128 -0.00000
283 1.7143 -0.00000
284 1.9111 -0.00000
285 1.9184 -0.00000
286 2.0714 -0.00000
287 2.0895 -0.00000
288 2.1021 -0.00000
289 2.1052 -0.00000
290 2.1462 -0.00000
291 2.2211 -0.00000
292 2.2703 -0.00000
293 2.2919 -0.00000
294 2.3082 -0.00000
295 2.3307 -0.00000
296 2.3876 -0.00000
297 2.3929 -0.00000
298 2.4725 -0.00000
299 2.5031 -0.00000
300 2.5811 -0.00000
301 2.5992 -0.00000
302 2.6180 -0.00000
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306 2.7486 -0.00000
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309 2.8520 -0.00000
310 2.8780 -0.00000
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312 2.9125 -0.00000
313 2.9539 -0.00000
314 2.9898 -0.00000
315 3.0047 -0.00000
316 3.0444 -0.00000
317 3.0731 -0.00000
318 3.0770 -0.00000
319 3.0921 -0.00000
320 3.1194 -0.00000
321 3.1298 -0.00000
322 3.1547 -0.00000
323 3.1622 -0.00000
324 3.2106 -0.00000
325 3.2192 -0.00000
326 3.2406 -0.00000
327 3.2706 -0.00000
328 3.2964 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002
26.561 37.067 -0.002 -0.000 -0.001 -0.005 -0.000 -0.002
-0.002 -0.002 4.270 -0.000 0.000 7.962 -0.000 0.000
-0.000 -0.000 -0.000 4.271 -0.000 -0.000 7.963 -0.000
-0.001 -0.001 0.000 -0.000 4.271 0.000 -0.000 7.962
-0.003 -0.005 7.962 -0.000 0.000 14.855 -0.001 0.001
-0.000 -0.000 -0.000 7.963 -0.000 -0.001 14.857 -0.000
-0.002 -0.002 0.000 -0.000 7.962 0.001 -0.000 14.856
total augmentation occupancy for first ion, spin component: 1
5.881 -2.269 -0.022 0.041 -0.001 0.013 -0.023 0.001
-2.269 1.007 0.049 -0.035 0.014 -0.018 0.018 -0.004
-0.022 0.049 3.328 -0.181 -0.066 -0.810 0.056 0.018
0.041 -0.035 -0.181 3.221 0.026 0.057 -0.791 -0.008
-0.001 0.014 -0.066 0.026 3.159 0.018 -0.007 -0.761
0.013 -0.018 -0.810 0.057 0.018 0.206 -0.018 -0.005
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0.001 -0.004 0.018 -0.008 -0.761 -0.005 0.002 0.192
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1231
FORLOC: cpu time 0.2395: real time 0.2394
FORNL : cpu time 0.4156: real time 0.4177
STRESS: cpu time 1.2793: real time 1.2838
FORCOR: cpu time 0.4574: real time 0.4573
FORHAR: cpu time 0.2787: real time 0.2787
MIXING: cpu time 0.0096: real time 0.0096
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37491.19400 38817.81631-47989.97960 -8.59244 -120.96391 85.46848
Hartree 41093.00663 41723.73949-39881.82095 -7.49164 -68.71770 19.97481
E(xc) -1670.13615 -1671.56078 -1670.46864 -0.02317 -0.06163 -0.47223
Local -85134.50943-87184.37270 81321.13740 16.17412 190.32718 -115.62520
n-local 5045.80854 5147.07930 5020.29965 0.20111 -5.07400 16.67830
augment -575.52070 -593.68503 -577.70236 -0.02005 0.94231 -1.75416
Kinetic 3599.40955 3680.29306 3648.23340 0.51015 6.16209 -5.25912
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.0957859 42.9614252 -6.6493221 0.7580771 2.6143300 -0.9891117
in kB -8.8189028 13.9827143 -2.1641641 0.2467324 0.8508896 -0.3219275
external PRESSURE = 0.9998825 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.154E+01 0.661E+02 -.166E+03 0.178E+01 -.665E+02 0.165E+03 -.257E+00 0.459E+00 0.178E+01 -.706E-03 -.114E-02 0.582E-03
-.672E+01 0.463E+01 0.159E+03 0.686E+01 -.466E+01 -.159E+03 -.310E+00 0.765E-02 0.116E+00 0.169E-02 -.108E-02 0.303E-02
-.122E+00 0.274E+01 0.244E+03 0.781E-01 -.260E+01 -.245E+03 0.302E-01 -.144E+00 0.716E+00 -.398E-02 -.172E-02 0.224E-02
-.105E+03 0.306E+02 -.291E+03 0.106E+03 -.306E+02 0.291E+03 -.419E+00 -.420E-01 -.243E+00 0.139E-03 0.342E-03 -.482E-03
0.112E+01 0.883E+01 0.336E+01 -.813E+00 -.110E+02 -.340E+01 -.312E+00 0.224E+01 -.380E-01 -.106E-02 0.855E-03 0.476E-02
-.150E+02 0.285E+01 0.660E+02 0.147E+02 -.320E+01 -.668E+02 0.872E+00 0.403E+00 0.100E+01 0.135E-02 0.482E-03 0.391E-02
0.130E-01 0.150E+01 0.318E+03 0.109E+00 -.151E+01 -.320E+03 -.768E-01 0.619E-03 0.178E+01 -.404E-02 0.968E-03 -.287E-03
-.528E+02 0.284E+02 -.348E+03 0.539E+02 -.290E+02 0.348E+03 -.111E+01 0.632E+00 -.605E-01 -.125E-02 -.324E-03 -.359E-03
-.759E-01 -.634E+02 -.146E+03 -.352E-01 0.648E+02 0.144E+03 0.129E+00 -.134E+01 0.140E+01 -.118E-02 0.653E-03 0.332E-02
-.927E+01 -.549E+01 0.161E+03 0.943E+01 0.552E+01 -.161E+03 0.173E-01 -.467E-01 -.281E+00 0.210E-02 -.737E-03 0.458E-02
-.953E-01 -.282E+01 0.246E+03 0.120E+00 0.289E+01 -.247E+03 0.924E-02 -.640E-01 0.871E+00 -.381E-02 -.111E-02 0.313E-02
-.301E+02 -.314E+02 -.256E+03 0.307E+02 0.326E+02 0.255E+03 -.560E+00 -.122E+01 0.114E+01 -.807E-03 0.129E-02 0.527E-02
0.581E+00 -.425E+02 0.565E+02 -.634E+00 0.426E+02 -.568E+02 0.584E-01 -.686E-01 0.263E+00 -.185E-02 0.884E-03 0.331E-02
-.224E+02 0.420E+01 0.800E+02 0.226E+02 -.371E+01 -.811E+02 0.255E+00 -.455E+00 0.850E+00 0.159E-02 0.292E-06 0.342E-02
-.103E+00 0.151E+00 0.320E+03 0.115E+00 -.131E+00 -.322E+03 0.719E-02 -.482E-01 0.218E+01 -.382E-02 -.160E-02 -.783E-04
-.635E+02 -.339E+02 -.386E+03 0.644E+02 0.336E+02 0.387E+03 -.873E+00 0.371E+00 -.126E+01 0.647E-03 0.304E-02 -.214E-03
-.516E+01 0.496E+01 -.478E+03 0.504E+01 -.247E+01 0.470E+03 0.119E+00 -.245E+01 0.743E+01 -.861E-03 -.121E-02 0.119E-01
-----------------------------------------------------------------------------------------------
0.150E+02 0.439E+01 -.657E+02 0.163E-12 0.142E-12 0.114E-12 -.150E+02 -.440E+01 0.657E+02 0.162E-02 0.700E-02 0.887E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97946 1.98250 12.49566 0.004978 -0.041764 -0.015841
2.88020 1.92013 8.39306 -0.139261 -0.005791 0.007456
0.96007 1.92013 7.02047 0.003943 0.003296 -0.116135
2.85889 1.74061 13.91113 0.003079 0.053260 -0.009458
0.95631 -0.02863 11.18060 0.030308 0.013024 0.010223
2.88020 0.00000 9.74976 -0.387476 -0.049142 -0.047102
0.96007 0.00000 5.64686 0.029298 -0.011244 0.103285
2.30776 -0.06120 15.36627 0.003717 0.009307 -0.003107
0.93746 5.70783 12.60547 0.030927 0.013215 -0.024380
2.88020 5.76040 8.39306 -0.033842 -0.020079 0.042042
0.96007 5.76040 7.02047 -0.015260 -0.032734 0.023800
2.96053 5.66702 13.87566 -0.023445 0.003424 -0.021547
0.96415 3.86703 11.11691 0.006660 0.002067 -0.036964
2.88020 3.84027 9.74976 0.011070 0.002858 -0.022415
0.96007 3.84027 5.64686 0.041497 0.001991 0.055999
3.94706 3.68420 14.60823 0.007026 0.045410 -0.010480
0.97480 9.52481 12.61260 -0.004423 0.014795 -0.024699
2.88020 9.60067 8.39306 -0.014113 0.011267 0.064501
0.96007 9.60067 7.02047 -0.044654 0.049392 0.078545
2.99558 9.56959 13.86984 -0.037660 0.001953 -0.011835
0.95048 7.62096 11.19677 0.007179 0.014792 0.000690
2.88020 7.68054 9.74976 -0.327545 -0.038750 0.089022
0.96007 7.68054 5.64686 0.019662 -0.009971 -0.116420
4.03176 7.60334 14.58964 -0.010106 0.023102 0.004726
0.98240 13.30409 12.48545 -0.014416 0.040537 -0.022127
2.88020 13.44094 8.39306 -0.151982 0.012832 0.035296
0.96007 13.44094 7.02047 -0.030052 0.071322 -0.091831
2.86640 13.51180 13.90120 -0.012368 -0.043608 0.003312
0.95136 11.40852 11.13470 0.003272 0.035125 0.008113
2.88020 11.52081 9.74976 -0.056446 -0.146187 0.031635
0.96007 11.52081 5.64686 0.025384 -0.016469 0.028061
3.95499 11.56108 14.61112 -0.009358 -0.026045 0.008884
4.80434 1.80533 12.49226 -0.009575 -0.007633 0.017441
6.72047 1.92013 8.39306 0.125525 0.012033 0.001903
4.80034 1.92013 7.02047 0.028042 -0.016617 -0.015005
6.71255 1.95639 13.87240 0.008873 0.013628 0.015605
4.79738 -0.01572 11.04734 -0.013778 -0.004589 0.005452
6.72047 0.00000 9.74976 0.336747 -0.055452 0.002838
4.80034 0.00000 5.64686 0.008948 -0.010916 0.003361
7.67580 -0.05655 14.60417 -0.025723 0.022148 -0.004910
4.85802 5.72354 12.38166 -0.017199 0.012771 0.000204
6.72047 5.76040 8.39306 0.051048 -0.000407 0.026834
4.80034 5.76040 7.02047 -0.017976 0.000261 -0.066356
6.63030 5.70095 13.93820 0.003638 -0.018507 0.011155
4.79656 3.75285 11.11512 0.001896 -0.018923 0.001670
6.72047 3.84027 9.74976 -0.036045 -0.057022 0.019440
4.80034 3.84027 5.64686 -0.002277 0.016932 0.015519
6.17242 3.78357 15.29642 0.016276 0.014607 -0.015748
4.86230 9.60194 12.36290 -0.009287 -0.011551 -0.000490
6.72047 9.60067 8.39306 0.021293 -0.016295 0.050687
4.80034 9.60067 7.02047 -0.016415 -0.003016 -0.028696
6.60560 9.57658 13.94606 0.005261 0.011423 0.002486
4.80748 7.66230 11.06556 0.014687 -0.011594 -0.012417
6.72047 7.68054 9.74976 0.370751 0.005026 0.024615
4.80034 7.68054 5.64686 0.041812 -0.005259 0.092257
6.23523 7.63309 15.27485 0.009334 -0.000260 -0.008883
4.80535 13.52039 12.48595 -0.002665 0.011672 0.010557
6.72047 13.44094 8.39306 0.142800 -0.012939 0.010822
4.80034 13.44094 7.02047 0.026085 0.011784 0.007136
6.69701 13.30361 13.88128 0.020764 -0.000533 -0.004921
4.79999 11.57761 11.11673 -0.005241 0.031122 -0.000992
6.72047 11.52081 9.74976 0.091437 -0.092624 0.081530
4.80034 11.52081 5.64686 -0.006040 -0.034456 -0.019132
6.17293 11.48825 15.32599 -0.008563 -0.009954 -0.027729
8.64585 1.96712 12.48355 0.020650 0.003960 -0.010123
10.56074 1.92013 8.39306 -0.155522 0.002289 -0.045370
8.64061 1.92013 7.02047 -0.048320 0.013877 -0.111614
10.48923 1.69458 13.93589 -0.001374 0.022348 0.007410
8.64254 -0.04007 11.17930 -0.013024 0.016462 0.017591
10.56074 0.00000 9.74976 -0.484259 -0.009986 -0.053398
8.64061 0.00000 5.64686 0.017773 -0.005326 0.081964
9.88589 -0.09755 15.35935 0.040177 -0.011751 0.034297
8.61278 5.71103 12.58902 0.015920 -0.004017 0.037429
10.56074 5.76040 8.39306 0.060453 -0.035907 0.018727
8.64061 5.76040 7.02047 0.030118 -0.026020 0.027800
10.68575 5.61139 13.76297 -0.015865 0.068531 -0.005746
8.64463 3.86091 11.11565 -0.004734 0.020033 -0.017729
10.56074 3.84027 9.74976 -0.089135 -0.129996 -0.049092
8.64061 3.84027 5.64686 0.008447 -0.022032 0.041686
11.58955 3.62998 14.61361 0.009758 -0.000102 -0.006047
8.60784 9.53532 12.63236 -0.013766 0.015559 0.003123
10.56074 9.60067 8.39306 0.196784 -0.007155 0.059289
8.64061 9.60067 7.02047 0.006819 0.040441 0.082517
10.48686 9.44784 14.18953 -0.004941 0.038262 0.008534
8.64223 7.63803 11.20104 -0.004535 0.000750 -0.014968
10.56074 7.68054 9.74976 -0.566087 0.017852 0.247585
8.64061 7.68054 5.64686 -0.017164 -0.012984 -0.095431
11.27716 7.44148 15.22065 -0.003360 0.031205 -0.011023
8.64877 13.31408 12.50179 -0.016644 0.003266 -0.004429
10.56074 13.44094 8.39306 -0.166728 -0.002510 -0.076525
8.64061 13.44094 7.02047 -0.039768 0.083152 -0.092987
10.53514 13.47140 13.93094 -0.003000 -0.009735 -0.007420
8.65517 11.41872 11.14731 -0.003063 -0.018258 -0.017950
10.56074 11.52081 9.74976 -0.521470 -0.015348 -0.178041
8.64061 11.52081 5.64686 0.019156 -0.006492 0.030250
11.24599 11.50553 15.17115 0.014384 0.033597 -0.018610
12.47746 1.78170 12.57931 0.005717 0.000822 0.008810
14.40101 1.92013 8.39306 0.155366 0.038739 -0.063262
12.48088 1.92013 7.02047 0.045528 -0.025436 0.039931
14.42152 1.94494 13.90231 -0.037111 -0.043711 0.060890
12.47665 0.09390 11.02544 0.015376 -0.005310 0.018690
14.40101 0.00000 9.74976 0.417239 0.027261 0.017699
12.48088 0.00000 5.64686 0.003995 -0.004223 -0.050955
0.08394 -0.03933 14.62458 -0.072855 -0.004763 0.039878
12.53020 5.47867 12.29226 -0.056992 -0.137361 -0.072229
14.40101 5.76040 8.39306 -0.060277 -0.019440 0.008372
12.48088 5.76040 7.02047 -0.012096 0.016213 -0.016029
14.27637 5.49923 13.86763 0.023626 0.073788 0.037398
12.48003 3.56686 11.06945 -0.001534 0.139429 0.025486
14.40101 3.84027 9.74976 0.085923 -0.218147 -0.039797
12.48088 3.84027 5.64686 -0.023878 0.012654 -0.025391
13.82429 3.71136 15.39362 0.020843 0.018357 0.022008
12.51336 8.09044 13.21485 -0.017578 0.048407 0.001830
14.40101 9.60067 8.39306 -0.163971 -0.019989 0.061567
12.48088 9.60067 7.02047 -0.017509 -0.005344 -0.019446
14.50374 9.46345 14.21826 0.039181 -0.002326 0.015784
12.48876 7.38533 11.01208 -0.009945 0.033666 -0.071858
14.40101 7.68054 9.74976 0.567442 0.059025 0.164869
12.48088 7.68054 5.64686 0.040913 -0.007664 0.052682
13.74248 7.43606 15.18953 0.034788 0.027917 0.004026
12.46413 13.76351 12.55878 0.016814 -0.007879 -0.015046
14.40101 13.44094 8.39306 0.176401 -0.012926 -0.105726
12.48088 13.44094 7.02047 0.030274 0.005436 0.069498
14.40441 13.35658 13.86554 -0.022057 0.038587 0.014573
12.47925 12.08122 10.89060 0.003096 0.046918 -0.028470
14.40101 11.52081 9.74976 0.470816 0.034930 -0.204999
12.48088 11.52081 5.64686 0.015254 -0.029131 -0.051741
13.71280 11.49365 15.24557 -0.003943 0.031820 -0.003445
12.50559 10.69380 12.92605 -0.006551 0.039672 0.005222
-----------------------------------------------------------------------------------
total drift: 0.032590 -0.001218 0.022583
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.8744622392 eV
energy without entropy= -640.8780909814 energy(sigma->0) = -640.87567182
d Force = 0.6115950E-02[-0.575E-04, 0.123E-01] d Energy = 0.6090119E-02 0.258E-04
d Force =-0.3200609E+01[-0.319E+01,-0.322E+01] d Ewald =-0.3200599E+01-0.911E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2500: real time 0.2499
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1949: real time 0.1956
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4464: real time 0.4520
LOOP+: cpu time 26.6591: real time 26.8387
----------------------------------------- Iteration 92( 1) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2178
SETDIJ: cpu time 0.0290: real time 0.0290
EDDAV: cpu time 2.3158: real time 2.3289
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1159: real time 0.1229
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6867: real time 2.7067
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3977581E-02 (-0.2942300E-01)
number of electron 525.9999905 magnetization
augmentation part -22.6669474 magnetization
free energy = -0.640878440516E+03 energy without entropy= -0.640880487902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 2.6554: real time 2.6685
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1165: real time 0.1234
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0259: real time 3.0458
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1255839E-02 (-0.1404246E-02)
number of electron 525.9999905 magnetization
augmentation part -22.6672751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9551
0.9551
free energy = -0.640879696355E+03 energy without entropy= -0.640882069334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7623: real time 2.7757
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1159: real time 0.1227
MIXING: cpu time 0.0071: real time 0.0071
--------------------------------------------
LOOP: cpu time 3.1325: real time 3.1526
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2731264E-04 (-0.7465059E-04)
number of electron 525.9999905 magnetization
augmentation part -22.6672807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0431
1.0431 1.0431
free energy = -0.640879669042E+03 energy without entropy= -0.640881900353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 4) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2174
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7324: real time 2.7464
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1155: real time 0.1227
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.1022: real time 3.1234
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3473162E-04 (-0.4317900E-04)
number of electron 525.9999905 magnetization
augmentation part -22.6672534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0422
1.5977 1.1913 0.3378
free energy = -0.640879703774E+03 energy without entropy= -0.640882336388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 5) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6923: real time 2.7051
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1164: real time 0.1239
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 3.0638: real time 3.0843
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.5929195E-04 (-0.2518692E-04)
number of electron 525.9999905 magnetization
augmentation part -22.6671930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
2.3834 1.0041 1.0041 0.2845
free energy = -0.640879644482E+03 energy without entropy= -0.640882061221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 6) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3865: real time 2.3994
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 2.6332: real time 2.6461
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.5992835E-05 (-0.5825296E-05)
number of electron 525.9999905 magnetization
augmentation part -22.6671930 magnetization
free energy = -0.640879650475E+03 energy without entropy= -0.640881944327E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5421 2 -88.3021 3 -88.0085 4 -88.5886 5 -88.6047
6 -88.2906 7 -88.3814 8 -88.2860 9 -88.7875 10 -88.2932
11 -88.0086 12 -88.6861 13 -88.4007 14 -88.2932 15 -88.3619
16 -88.9688 17 -89.0174 18 -88.3020 19 -88.0308 20 -88.6974
21 -88.6567 22 -88.3589 23 -88.3111 24 -89.1386 25 -88.6308
26 -88.3173 27 -88.0175 28 -88.6049 29 -88.5479 30 -88.3596
31 -88.3635 32 -89.0123 33 -88.4919 34 -88.2714 35 -88.0325
36 -88.4754 37 -88.1636 38 -88.3113 39 -88.3292 40 -88.9315
41 -88.4672 42 -88.2930 43 -88.0293 44 -88.4984 45 -88.3771
46 -88.2842 47 -88.3465 48 -88.1675 49 -88.4449 50 -88.2891
51 -88.0327 52 -88.5148 53 -88.2261 54 -88.3051 55 -88.4110
56 -88.1080 57 -88.4830 58 -88.2850 59 -88.0423 60 -88.4919
61 -88.3835 62 -88.3364 63 -88.3653 64 -88.1734 65 -88.4973
66 -88.3012 67 -87.9908 68 -88.6114 69 -88.5692 70 -88.3334
71 -88.3572 72 -88.1986 73 -88.6661 74 -88.3364 75 -88.0107
76 -88.7430 77 -88.3603 78 -88.3282 79 -88.3467 80 -89.0115
81 -88.8498 82 -88.3876 83 -88.0398 84 -89.4572 85 -88.5829
86 -88.4652 87 -88.3266 88 -89.0729 89 -88.5467 90 -88.3374
91 -88.0076 92 -88.7179 93 -88.4728 94 -88.4548 95 -88.3763
96 -88.9849 97 -88.4984 98 -88.2906 99 -88.0259 100 -88.5335
101 -88.2348 102 -88.3532 103 -88.3277 104 -89.0257 105 -88.3092
106 -88.3557 107 -88.0255 108 -88.7235 109 -88.3296 110 -88.3310
111 -88.3537 112 -88.2140 113 -89.3630 114 -88.3921 115 -88.0351
116 -89.4708 117 -88.5335 118 -88.4521 119 -88.3846 120 -88.9965
121 -88.6160 122 -88.3270 123 -88.0418 124 -88.7762 125 -88.8236
126 -88.4741 127 -88.3410 128 -89.0452 129-106.5696
E-fermi : 0.6264 XC(G=0): -5.7644 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0535 2.00000
2 -21.0313 2.00000
3 -21.0247 2.00000
4 -20.9951 2.00000
5 -20.9876 2.00000
6 -11.7483 2.00000
7 -11.0444 2.00000
8 -10.8802 2.00000
9 -10.7634 2.00000
10 -10.5023 2.00000
11 -10.4810 2.00000
12 -10.3960 2.00000
13 -10.3116 2.00000
14 -10.0498 2.00000
15 -10.0242 2.00000
16 -10.0009 2.00000
17 -9.9462 2.00000
18 -9.8846 2.00000
19 -9.7536 2.00000
20 -9.5789 2.00000
21 -9.5650 2.00000
22 -9.4035 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1163: real time 0.1237
FORLOC: cpu time 0.2399: real time 0.2399
FORNL : cpu time 0.4157: real time 0.4183
STRESS: cpu time 1.2811: real time 1.2855
FORCOR: cpu time 0.4579: real time 0.4579
FORHAR: cpu time 0.2784: real time 0.2784
MIXING: cpu time 0.0085: real time 0.0085
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 123.65178 123.65178 123.65178
Ewald 37490.79257 38819.17772-47991.08723 -8.34546 -119.75438 85.39591
Hartree 41093.30020 41724.39800-39882.71128 -7.35701 -68.52504 20.22628
E(xc) -1670.13032 -1671.57009 -1670.46508 -0.02310 -0.07302 -0.46964
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augment -575.51096 -593.69747 -577.69044 -0.02035 0.91827 -1.74798
Kinetic 3599.44981 3680.23702 3648.24928 0.47134 6.00693 -5.23664
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.1786305 43.1508150 -6.7254637 0.7471324 2.7194770 -1.0425367
in kB -8.8458664 14.0443553 -2.1889460 0.2431702 0.8851119 -0.3393159
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 245.34
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-----------------------------------------------------------------------------------------------
0.150E+02 0.433E+01 -.654E+02 0.576E-12 -.107E-13 0.102E-11 -.150E+02 -.432E+01 0.657E+02 0.601E-04 0.102E-02 -.353E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.98218 1.97943 12.49375 -0.027151 -0.008629 0.010212
2.88020 1.92013 8.39306 -0.138407 -0.004961 0.005223
0.96007 1.92013 7.02047 0.003509 0.001551 -0.115567
2.85744 1.73986 13.91363 -0.005681 0.037296 -0.002612
0.95805 -0.02686 11.17928 0.015768 0.002931 -0.005077
2.88020 0.00000 9.74976 -0.381353 -0.048413 -0.055539
0.96007 0.00000 5.64686 0.029172 -0.011080 0.102601
2.30642 -0.05986 15.37430 -0.006683 0.007519 -0.016440
0.93818 5.70950 12.60559 0.017170 0.005580 -0.031523
2.88020 5.76040 8.39306 -0.034195 -0.019231 0.041211
0.96007 5.76040 7.02047 -0.015218 -0.034310 0.022828
2.95982 5.66673 13.87357 -0.016817 0.011807 -0.015343
0.96446 3.86795 11.11634 0.001204 -0.010521 -0.016079
2.88020 3.84027 9.74976 0.014446 0.000877 -0.024779
0.96007 3.84027 5.64686 0.041770 0.002358 0.056682
3.94460 3.68366 14.60468 0.014161 0.047777 -0.002754
0.97413 9.52617 12.61074 -0.002179 0.021758 -0.014584
2.88020 9.60067 8.39306 -0.013715 0.010058 0.064629
0.96007 9.60067 7.02047 -0.044384 0.050533 0.078586
2.99403 9.57023 13.86828 -0.034753 -0.008548 -0.014132
0.95057 7.62243 11.19717 0.005133 0.006651 -0.010623
2.88020 7.68054 9.74976 -0.327723 -0.037330 0.087850
0.96007 7.68054 5.64686 0.019219 -0.009844 -0.116004
4.02936 7.60356 14.58926 -0.003098 0.024940 0.004363
0.98284 13.30952 12.48409 -0.025739 0.026050 -0.001483
2.88020 13.44094 8.39306 -0.151062 0.011882 0.033284
0.96007 13.44094 7.02047 -0.029618 0.072935 -0.092443
2.86375 13.51442 13.90413 -0.012229 -0.035074 0.003804
0.95148 11.41152 11.13576 0.000308 0.036010 0.000680
2.88020 11.52081 9.74976 -0.058565 -0.140999 0.034440
0.96007 11.52081 5.64686 0.025399 -0.015847 0.028978
3.95126 11.56205 14.60753 -0.009157 -0.019698 0.011508
4.80218 1.80368 12.49500 0.006618 -0.001384 0.009291
6.72047 1.92013 8.39306 0.125391 0.012462 0.001134
4.80034 1.92013 7.02047 0.027578 -0.017859 -0.013333
6.71303 1.95563 13.87304 0.006651 0.018690 -0.003270
4.79640 -0.01616 11.04802 -0.003809 0.004380 -0.001664
6.72047 0.00000 9.74976 0.328272 -0.053612 0.011593
4.80034 0.00000 5.64686 0.008726 -0.010844 0.001920
7.67677 -0.05486 14.60408 0.000718 0.012802 0.009554
4.85687 5.72307 12.38066 -0.004721 0.008825 -0.000233
6.72047 5.76040 8.39306 0.050221 -0.000210 0.026195
4.80034 5.76040 7.02047 -0.018072 -0.000985 -0.066301
6.62943 5.69890 13.93889 0.003016 -0.002561 -0.003571
4.79630 3.75070 11.11523 0.003174 -0.014173 0.009304
6.72047 3.84027 9.74976 -0.040621 -0.057863 0.020664
4.80034 3.84027 5.64686 -0.001823 0.017826 0.015116
6.16952 3.78272 15.29377 0.013942 0.011149 -0.001896
4.86164 9.60137 12.36239 -0.006048 -0.001547 -0.005398
6.72047 9.60067 8.39306 0.020498 -0.015907 0.051155
4.80034 9.60067 7.02047 -0.017075 -0.000316 -0.027559
6.60570 9.57690 13.94601 -0.003721 0.002866 -0.002042
4.80823 7.66167 11.06438 0.005501 -0.008543 -0.002024
6.72047 7.68054 9.74976 0.381140 0.003069 0.020558
4.80034 7.68054 5.64686 0.041731 -0.004954 0.092106
6.23390 7.63246 15.27333 0.003556 0.001833 -0.009822
4.80382 13.52230 12.48832 -0.001590 0.000010 0.012455
6.72047 13.44094 8.39306 0.143079 -0.013526 0.010682
4.80034 13.44094 7.02047 0.025511 0.011051 0.009502
6.69821 13.30550 13.88048 0.008899 0.000430 -0.005867
4.79955 11.57989 11.11702 -0.001688 0.016740 0.010123
6.72047 11.52081 9.74976 0.088445 -0.091770 0.084845
4.80034 11.52081 5.64686 -0.004937 -0.034714 -0.021333
6.16824 11.48920 15.32063 -0.001455 -0.006351 -0.016451
8.64769 1.96620 12.48264 0.005277 0.024585 -0.003682
10.56074 1.92013 8.39306 -0.154913 0.002330 -0.044513
8.64061 1.92013 7.02047 -0.048347 0.012980 -0.111721
10.49120 1.69660 13.93463 0.003112 0.020533 0.011440
8.64235 -0.03947 11.17985 -0.009300 0.005989 0.006238
10.56074 0.00000 9.74976 -0.483045 -0.009227 -0.052191
8.64061 0.00000 5.64686 0.017296 -0.005089 0.081957
9.88998 -0.09521 15.35966 0.017337 -0.013400 0.027671
8.61398 5.70937 12.59202 0.004958 0.009499 0.019496
10.56074 5.76040 8.39306 0.058728 -0.036210 0.016642
8.64061 5.76040 7.02047 0.030002 -0.025837 0.027760
10.68653 5.61454 13.76508 -0.006375 0.038900 -0.003376
8.64454 3.86164 11.11498 -0.002239 0.008430 -0.003420
10.56074 3.84027 9.74976 -0.089280 -0.126408 -0.052000
8.64061 3.84027 5.64686 0.008852 -0.021590 0.042410
11.59257 3.63112 14.61494 0.000174 0.014411 -0.010602
8.60750 9.53620 12.63312 -0.004259 -0.001722 -0.005160
10.56074 9.60067 8.39306 0.197025 -0.006108 0.058634
8.64061 9.60067 7.02047 0.006394 0.040567 0.083488
10.48875 9.45127 14.18844 -0.016097 0.038263 0.008277
8.64257 7.63693 11.20129 -0.008719 0.003002 0.002820
10.56074 7.68054 9.74976 -0.577889 0.020205 0.237436
8.64061 7.68054 5.64686 -0.016903 -0.012632 -0.095701
11.27771 7.44496 15.21971 0.002191 0.034144 -0.003733
8.64802 13.31432 12.50089 -0.001964 -0.008184 -0.008774
10.56074 13.44094 8.39306 -0.169215 -0.001598 -0.077200
8.64061 13.44094 7.02047 -0.040431 0.083061 -0.094023
10.53554 13.47309 13.93010 -0.010436 -0.002475 -0.015419
8.65556 11.41696 11.14676 -0.008577 0.003977 -0.011602
10.56074 11.52081 9.74976 -0.513398 -0.013279 -0.177014
8.64061 11.52081 5.64686 0.019567 -0.005878 0.030732
11.24744 11.50880 15.16961 0.015310 0.031372 -0.011058
12.47906 1.78370 12.57825 -0.000527 0.008714 -0.000802
14.40101 1.92013 8.39306 0.154090 0.038945 -0.062397
12.48088 1.92013 7.02047 0.045332 -0.026926 0.037975
14.42110 1.94336 13.90432 -0.018177 -0.030642 0.035570
12.47754 0.09568 11.02454 0.004059 0.007206 0.019835
14.40101 0.00000 9.74976 0.430090 0.028696 0.010864
12.48088 0.00000 5.64686 0.004161 -0.004301 -0.049972
0.07690 -0.03723 14.63836 -0.027750 -0.003588 0.026810
12.52879 5.47619 12.29214 -0.026629 -0.005040 -0.016104
14.40101 5.76040 8.39306 -0.057887 -0.019606 0.007177
12.48088 5.76040 7.02047 -0.012210 0.017521 -0.016823
14.27833 5.50329 13.87060 0.000925 0.052582 0.004466
12.47988 3.57348 11.07089 0.002526 0.037589 -0.012810
14.40101 3.84027 9.74976 0.084739 -0.213322 -0.040361
12.48088 3.84027 5.64686 -0.023530 0.012424 -0.023406
13.82800 3.71103 15.39394 0.014408 0.033005 0.021148
12.51202 8.09425 13.21307 -0.008918 0.038622 -0.015115
14.40101 9.60067 8.39306 -0.163866 -0.020335 0.062071
12.48088 9.60067 7.02047 -0.017699 -0.006054 -0.019344
14.50547 9.46568 14.21816 0.026857 0.021860 0.008738
12.48847 7.38675 11.00887 -0.006474 -0.001806 -0.009040
14.40101 7.68054 9.74976 0.578356 0.061748 0.155591
12.48088 7.68054 5.64686 0.040258 -0.007771 0.053008
13.74331 7.44021 15.18742 0.021721 0.023692 0.010239
12.46435 13.76655 12.55782 0.009562 -0.002513 -0.000227
14.40101 13.44094 8.39306 0.178377 -0.013076 -0.106999
12.48088 13.44094 7.02047 0.030229 0.004343 0.068960
14.40371 13.36309 13.86614 -0.013321 0.025686 -0.003543
12.47942 12.08727 10.88900 0.003304 0.021986 -0.031901
14.40101 11.52081 9.74976 0.470992 0.040122 -0.200821
12.48088 11.52081 5.64686 0.015155 -0.028759 -0.051483
13.71396 11.49933 15.24245 -0.003950 0.007409 0.002578
12.50618 10.69776 12.92469 0.004326 0.039935 -0.005021
-----------------------------------------------------------------------------------
total drift: 0.036917 0.005255 0.010478
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.8796504746 eV
energy without entropy= -640.8819443266 energy(sigma->0) = -640.88041509
d Force = 0.5181765E-02[ 0.319E-02, 0.717E-02] d Energy = 0.5188235E-02-0.647E-05
d Force = 0.1476232E+00[ 0.147E+00, 0.148E+00] d Ewald = 0.1476259E+00-0.268E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2498: real time 0.2496
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005188 1 .order -0.005182 -0.007173 -0.003191
(g-gl).g = 0.666E-02 g.g = 0.681E-02 gl.gl = 0.112E-01
g(Force) = 0.681E-02 g(Stress)= 0.000E+00 ortho =-0.359E-04
gamma = 0.59298
trial = 1.05654
opt step = 1.90325 (harmonic = 1.90325) maximal distance =0.02483516
next E = -640.880923 (d E = -0.00646)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1951: real time 0.1951
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4544: real time 0.4611
LOOP+: cpu time 21.4000: real time 21.5353
----------------------------------------- Iteration 93( 1) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.3500: real time 2.3637
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1161: real time 0.1226
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.7206: real time 2.7406
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4722463E-03 (-0.1885888E-01)
number of electron 525.9999908 magnetization
augmentation part -22.6668909 magnetization
free energy = -0.640880116728E+03 energy without entropy= -0.640881197603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6663: real time 2.6796
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1230
MIXING: cpu time 0.0068: real time 0.0068
--------------------------------------------
LOOP: cpu time 3.0365: real time 3.0565
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.8123459E-03 (-0.9022674E-03)
number of electron 525.9999908 magnetization
augmentation part -22.6671358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9715
0.9715
free energy = -0.640880929074E+03 energy without entropy= -0.640882360264E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0288: real time 0.0288
EDDAV: cpu time 2.7704: real time 2.7842
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1237
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.1410: real time 3.1622
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1531059E-04 (-0.4951785E-04)
number of electron 525.9999908 magnetization
augmentation part -22.6671633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0586
1.0586 1.0586
free energy = -0.640880913763E+03 energy without entropy= -0.640882150781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 4) ---------------------------------------
POTLOK: cpu time 0.2185: real time 0.2184
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6106: real time 2.6253
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1234
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 2.9824: real time 3.0042
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2180412E-04 (-0.3408445E-04)
number of electron 525.9999908 magnetization
augmentation part -22.6671445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
1.6495 1.1593 0.3612
free energy = -0.640880935567E+03 energy without entropy= -0.640882559405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 5) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.4626: real time 2.4763
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1231
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 2.8337: real time 2.8544
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3219659E-04 (-0.2288196E-04)
number of electron 525.9999908 magnetization
augmentation part -22.6670804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1463
2.3581 0.9686 0.9686 0.2899
free energy = -0.640880903371E+03 energy without entropy= -0.640882354056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 6) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2173
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 1.9776: real time 1.9914
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.2243: real time 2.2384
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1482469E-05 (-0.4255509E-05)
number of electron 525.9999908 magnetization
augmentation part -22.6670804 magnetization
free energy = -0.640880904853E+03 energy without entropy= -0.640882209804E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5426 2 -88.3020 3 -88.0087 4 -88.5873 5 -88.6003
6 -88.2893 7 -88.3804 8 -88.2868 9 -88.7871 10 -88.2936
11 -88.0088 12 -88.6849 13 -88.4031 14 -88.2937 15 -88.3625
16 -88.9667 17 -89.0166 18 -88.3019 19 -88.0309 20 -88.6966
21 -88.6572 22 -88.3592 23 -88.3114 24 -89.1386 25 -88.6300
26 -88.3165 27 -88.0169 28 -88.6045 29 -88.5490 30 -88.3592
31 -88.3633 32 -89.0081 33 -88.4927 34 -88.2718 35 -88.0326
36 -88.4753 37 -88.1625 38 -88.3125 39 -88.3288 40 -88.9321
41 -88.4669 42 -88.2933 43 -88.0296 44 -88.4990 45 -88.3779
46 -88.2851 47 -88.3473 48 -88.1675 49 -88.4450 50 -88.2889
51 -88.0321 52 -88.5158 53 -88.2251 54 -88.3049 55 -88.4113
56 -88.1093 57 -88.4835 58 -88.2849 59 -88.0415 60 -88.4914
61 -88.3836 62 -88.3365 63 -88.3637 64 -88.1737 65 -88.4981
66 -88.3019 67 -87.9912 68 -88.6094 69 -88.5689 70 -88.3337
71 -88.3569 72 -88.1977 73 -88.6672 74 -88.3364 75 -88.0109
76 -88.7441 77 -88.3610 78 -88.3287 79 -88.3475 80 -89.0119
81 -88.8506 82 -88.3875 83 -88.0396 84 -89.4571 85 -88.5845
86 -88.4644 87 -88.3267 88 -89.0740 89 -88.5462 90 -88.3372
91 -88.0072 92 -88.7161 93 -88.4726 94 -88.4554 95 -88.3756
96 -88.9834 97 -88.4962 98 -88.2910 99 -88.0264 100 -88.5347
101 -88.2334 102 -88.3528 103 -88.3279 104 -89.0239 105 -88.3106
106 -88.3556 107 -88.0261 108 -88.7250 109 -88.3275 110 -88.3308
111 -88.3550 112 -88.2145 113 -89.3638 114 -88.3923 115 -88.0350
116 -89.4723 117 -88.5343 118 -88.4516 119 -88.3850 120 -88.9985
121 -88.6152 122 -88.3264 123 -88.0416 124 -88.7766 125 -88.8246
126 -88.4741 127 -88.3402 128 -89.0444 129-106.5681
E-fermi : 0.6263 XC(G=0): -5.7643 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0520 2.00000
2 -21.0296 2.00000
3 -21.0233 2.00000
4 -20.9937 2.00000
5 -20.9861 2.00000
6 -11.7469 2.00000
7 -11.0440 2.00000
8 -10.8798 2.00000
9 -10.7633 2.00000
10 -10.5006 2.00000
11 -10.4812 2.00000
12 -10.3958 2.00000
13 -10.3117 2.00000
14 -10.0484 2.00000
15 -10.0248 2.00000
16 -10.0007 2.00000
17 -9.9463 2.00000
18 -9.8838 2.00000
19 -9.7538 2.00000
20 -9.5795 2.00000
21 -9.5647 2.00000
22 -9.4024 2.00000
23 -9.3751 2.00000
24 -9.3487 2.00000
25 -9.3060 2.00000
26 -9.2209 2.00000
27 -9.1861 2.00000
28 -9.0116 2.00000
29 -8.9970 2.00000
30 -8.9921 2.00000
31 -8.9242 2.00000
32 -8.8928 2.00000
33 -8.8505 2.00000
34 -8.8107 2.00000
35 -8.7797 2.00000
36 -8.7127 2.00000
37 -8.6500 2.00000
38 -8.6405 2.00000
39 -8.5915 2.00000
40 -8.5316 2.00000
41 -8.4761 2.00000
42 -8.4446 2.00000
43 -8.4443 2.00000
44 -8.4321 2.00000
45 -8.3665 2.00000
46 -8.3370 2.00000
47 -8.2799 2.00000
48 -8.2368 2.00000
49 -8.2257 2.00000
50 -8.2175 2.00000
51 -8.1472 2.00000
52 -8.0888 2.00000
53 -7.9159 2.00000
54 -7.8945 2.00000
55 -7.8196 2.00000
56 -7.8119 2.00000
57 -7.7339 2.00000
58 -7.6984 2.00000
59 -7.5717 2.00000
60 -7.4810 2.00000
61 -7.3239 2.00000
62 -7.2940 2.00000
63 -7.2390 2.00000
64 -7.2076 2.00000
65 -7.1095 2.00000
66 -7.0819 2.00000
67 -7.0304 2.00000
68 -6.9733 2.00000
69 -6.8515 2.00000
70 -6.8045 2.00000
71 -6.6333 2.00000
72 -6.6163 2.00000
73 -6.5930 2.00000
74 -6.4884 2.00000
75 -6.3884 2.00000
76 -6.2906 2.00000
77 -6.2764 2.00000
78 -6.2155 2.00000
79 -6.1725 2.00000
80 -6.1515 2.00000
81 -6.1306 2.00000
82 -6.0259 2.00000
83 -5.9272 2.00000
84 -5.8954 2.00000
85 -5.8646 2.00000
86 -5.7703 2.00000
87 -5.7454 2.00000
88 -5.7250 2.00000
89 -5.7188 2.00000
90 -5.7001 2.00000
91 -5.6812 2.00000
92 -5.6567 2.00000
93 -5.6111 2.00000
94 -5.5703 2.00000
95 -5.5532 2.00000
96 -5.5338 2.00000
97 -5.5113 2.00000
98 -5.4564 2.00000
99 -5.3827 2.00000
100 -5.2829 2.00000
101 -5.2559 2.00000
102 -5.2526 2.00000
103 -5.2353 2.00000
104 -5.0881 2.00000
105 -4.9893 2.00000
106 -4.9174 2.00000
107 -4.7793 2.00000
108 -4.6217 2.00000
109 -4.5458 2.00000
110 -4.4988 2.00000
111 -4.4908 2.00000
112 -4.3824 2.00000
113 -4.3802 2.00000
114 -4.3309 2.00000
115 -4.3170 2.00000
116 -4.2611 2.00000
117 -4.2263 2.00000
118 -4.1752 2.00000
119 -4.0332 2.00000
120 -4.0002 2.00000
121 -3.9102 2.00000
122 -3.8487 2.00000
123 -3.8075 2.00000
124 -3.6912 2.00000
125 -3.5372 2.00000
126 -3.4659 2.00000
127 -3.4567 2.00000
128 -3.3660 2.00000
129 -3.2806 2.00000
130 -3.2480 2.00000
131 -3.2342 2.00000
132 -3.2182 2.00000
133 -3.1708 2.00000
134 -3.1590 2.00000
135 -3.1332 2.00000
136 -3.1232 2.00000
137 -3.0722 2.00000
138 -3.0272 2.00000
139 -3.0131 2.00000
140 -2.9868 2.00000
141 -2.9855 2.00000
142 -2.9500 2.00000
143 -2.9412 2.00000
144 -2.9268 2.00000
145 -2.8826 2.00000
146 -2.8464 2.00000
147 -2.7947 2.00000
148 -2.7680 2.00000
149 -2.7369 2.00000
150 -2.6868 2.00000
151 -2.6682 2.00000
152 -2.6534 2.00000
153 -2.6279 2.00000
154 -2.6135 2.00000
155 -2.6091 2.00000
156 -2.5967 2.00000
157 -2.5540 2.00000
158 -2.5347 2.00000
159 -2.4418 2.00000
160 -2.4310 2.00000
161 -2.4167 2.00000
162 -2.3860 2.00000
163 -2.3801 2.00000
164 -2.3452 2.00000
165 -2.3361 2.00000
166 -2.2855 2.00000
167 -2.2666 2.00000
168 -2.2324 2.00000
169 -2.2069 2.00000
170 -2.1990 2.00000
171 -2.1694 2.00000
172 -2.1375 2.00000
173 -2.0980 2.00000
174 -2.0796 2.00000
175 -2.0622 2.00000
176 -2.0530 2.00000
177 -2.0091 2.00000
178 -1.9834 2.00000
179 -1.9522 2.00000
180 -1.9342 2.00000
181 -1.8799 2.00000
182 -1.8517 2.00000
183 -1.8213 2.00000
184 -1.7973 2.00000
185 -1.6964 2.00000
186 -1.6782 2.00000
187 -1.6464 2.00000
188 -1.6050 2.00000
189 -1.5865 2.00000
190 -1.5679 2.00000
191 -1.5540 2.00000
192 -1.5360 2.00000
193 -1.5222 2.00000
194 -1.5108 2.00000
195 -1.4588 2.00000
196 -1.4296 2.00000
197 -1.4068 2.00000
198 -1.3892 2.00000
199 -1.3730 2.00000
200 -1.3519 2.00000
201 -1.3306 2.00000
202 -1.2895 2.00000
203 -1.2671 2.00000
204 -1.2418 2.00000
205 -1.2183 2.00000
206 -1.2118 2.00000
207 -1.1463 2.00000
208 -1.1333 2.00000
209 -1.0784 2.00000
210 -1.0527 2.00000
211 -1.0182 2.00000
212 -1.0001 2.00000
213 -0.9442 2.00000
214 -0.9112 2.00000
215 -0.8976 2.00000
216 -0.8748 2.00000
217 -0.8280 2.00000
218 -0.8087 2.00000
219 -0.7560 2.00000
220 -0.7471 2.00000
221 -0.7176 2.00000
222 -0.6689 2.00000
223 -0.5960 2.00000
224 -0.5572 2.00000
225 -0.5481 2.00000
226 -0.5220 2.00000
227 -0.4403 2.00000
228 -0.4391 2.00000
229 -0.4120 2.00000
230 -0.2753 2.00000
231 -0.2392 2.00000
232 -0.2114 2.00000
233 -0.2016 2.00000
234 -0.1794 2.00000
235 -0.1371 2.00000
236 -0.1177 2.00000
237 -0.0533 2.00002
238 -0.0134 2.00006
239 -0.0111 2.00006
240 0.0377 2.00026
241 0.0534 2.00039
242 0.0651 2.00053
243 0.1020 2.00132
244 0.1260 2.00230
245 0.1507 2.00392
246 0.1763 2.00658
247 0.1861 2.00792
248 0.2144 2.01312
249 0.3592 2.06768
250 0.3650 2.06908
251 0.3761 2.07071
252 0.3939 2.06961
253 0.4109 2.06279
254 0.4260 2.05062
255 0.4809 1.93795
256 0.4875 1.91556
257 0.4920 1.89919
258 0.4982 1.87462
259 0.5075 1.83475
260 0.5273 1.73495
261 0.5475 1.61311
262 0.5499 1.59723
263 0.5555 1.55990
264 0.5672 1.47718
265 0.7332 0.22290
266 0.7893 0.01242
267 0.8769 -0.07068
268 0.9731 -0.03420
269 1.1512 -0.00130
270 1.1893 -0.00051
271 1.3029 -0.00002
272 1.3239 -0.00001
273 1.3523 -0.00000
274 1.3685 -0.00000
275 1.3838 -0.00000
276 1.4590 -0.00000
277 1.4625 -0.00000
278 1.4745 -0.00000
279 1.5033 -0.00000
280 1.5294 -0.00000
281 1.5958 -0.00000
282 1.6130 -0.00000
283 1.7148 -0.00000
284 1.9105 -0.00000
285 1.9192 -0.00000
286 2.0732 -0.00000
287 2.0897 -0.00000
288 2.1018 -0.00000
289 2.1073 -0.00000
290 2.1499 -0.00000
291 2.2201 -0.00000
292 2.2669 -0.00000
293 2.2904 -0.00000
294 2.3091 -0.00000
295 2.3290 -0.00000
296 2.3868 -0.00000
297 2.3924 -0.00000
298 2.4731 -0.00000
299 2.5034 -0.00000
300 2.5830 -0.00000
301 2.5980 -0.00000
302 2.6219 -0.00000
303 2.6503 -0.00000
304 2.6687 -0.00000
305 2.7214 -0.00000
306 2.7493 -0.00000
307 2.7644 -0.00000
308 2.8127 -0.00000
309 2.8516 -0.00000
310 2.8791 -0.00000
311 2.8989 -0.00000
312 2.9110 -0.00000
313 2.9546 -0.00000
314 2.9913 -0.00000
315 3.0040 -0.00000
316 3.0441 -0.00000
317 3.0736 -0.00000
318 3.0775 -0.00000
319 3.0936 -0.00000
320 3.1180 -0.00000
321 3.1300 -0.00000
322 3.1557 -0.00000
323 3.1630 -0.00000
324 3.2113 -0.00000
325 3.2168 -0.00000
326 3.2357 -0.00000
327 3.2702 -0.00000
328 3.2954 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002
26.561 37.067 -0.002 -0.000 -0.001 -0.005 -0.000 -0.002
-0.002 -0.002 4.270 -0.000 0.000 7.962 -0.000 0.000
-0.000 -0.000 -0.000 4.271 -0.000 -0.000 7.963 -0.000
-0.001 -0.001 0.000 -0.000 4.270 0.000 -0.000 7.962
-0.003 -0.005 7.962 -0.000 0.000 14.855 -0.001 0.001
-0.000 -0.000 -0.000 7.963 -0.000 -0.001 14.857 -0.000
-0.002 -0.002 0.000 -0.000 7.962 0.001 -0.000 14.856
total augmentation occupancy for first ion, spin component: 1
5.867 -2.260 -0.036 0.031 0.013 0.018 -0.020 -0.004
-2.260 1.003 0.055 -0.030 0.008 -0.020 0.016 -0.002
-0.036 0.055 3.332 -0.160 -0.067 -0.810 0.050 0.019
0.031 -0.030 -0.160 3.214 0.044 0.051 -0.789 -0.013
0.013 0.008 -0.067 0.044 3.140 0.018 -0.013 -0.755
0.018 -0.020 -0.810 0.051 0.018 0.206 -0.016 -0.005
-0.020 0.016 0.050 -0.789 -0.013 -0.016 0.202 0.003
-0.004 -0.002 0.019 -0.013 -0.755 -0.005 0.003 0.190
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1163: real time 0.1237
FORLOC: cpu time 0.2399: real time 0.2398
FORNL : cpu time 0.4151: real time 0.4173
STRESS: cpu time 1.2823: real time 1.2861
FORCOR: cpu time 0.4577: real time 0.4576
FORHAR: cpu time 0.2792: real time 0.2791
MIXING: cpu time 0.0085: real time 0.0085
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37490.44888 38820.26083-47991.94415 -8.14942 -118.78328 85.33532
Hartree 41093.36360 41724.84674-39883.30760 -7.25115 -68.35550 20.42154
E(xc) -1670.12584 -1671.57737 -1670.46222 -0.02303 -0.08218 -0.46758
Local -85134.14861-87187.86555 81324.54272 15.52598 187.77587 -115.97346
n-local 5045.59294 5147.50741 5020.15579 0.21958 -4.53807 16.55861
augment -575.50418 -593.70702 -577.68236 -0.02046 0.89929 -1.74304
Kinetic 3599.48560 3680.18121 3648.26463 0.44002 5.87824 -5.21693
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.2358312 43.2980236 -6.7814152 0.7415277 2.7943706 -1.0855417
in kB -8.8644836 14.0922675 -2.2071566 0.2413460 0.9094876 -0.3533128
external PRESSURE = 1.0068758 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.786E+01 -.125E+02 -.135E+03 0.823E+01 0.131E+02 0.135E+03 -.424E+00 -.656E+00 0.106E-01 0.133E-02 -.122E-02 -.312E-02
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0.139E+01 -.278E+01 0.554E+02 -.673E+00 0.279E+01 -.559E+02 -.109E+01 -.527E-01 0.391E+00 0.621E-03 -.405E-02 -.426E-02
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-.540E+01 0.296E+01 0.154E+03 0.551E+01 -.304E+01 -.154E+03 -.178E+00 0.550E-01 -.883E-01 0.355E-02 0.459E-02 -.134E-02
-.107E+00 0.189E+01 0.241E+03 0.711E-01 -.193E+01 -.242E+03 0.229E-01 0.628E-01 0.622E+00 0.119E-02 0.206E-02 0.202E-03
-.477E+02 0.151E+02 -.239E+03 0.463E+02 -.163E+02 0.238E+03 0.137E+01 0.123E+01 0.493E+00 0.117E-02 0.127E-02 0.190E-03
0.209E-01 0.128E+02 -.245E+02 -.208E-01 -.109E+02 0.254E+02 0.678E-02 -.200E+01 -.924E+00 -.559E-03 0.195E-02 -.117E-02
-.843E+01 -.403E+00 0.590E+02 0.828E+01 0.581E-02 -.595E+02 0.232E+00 0.186E+00 0.456E+00 0.514E-03 0.168E-02 -.140E-02
-.108E+00 0.697E-01 0.317E+03 0.907E-01 -.116E+00 -.319E+03 -.520E-02 0.591E-01 0.204E+01 -.324E-03 -.111E-02 -.123E-02
-.289E+02 0.855E+01 -.336E+03 0.297E+02 -.798E+01 0.338E+03 -.810E+00 -.525E+00 -.226E+01 0.641E-03 -.105E-02 0.242E-02
-.143E+01 0.663E+02 -.166E+03 0.166E+01 -.667E+02 0.164E+03 -.229E+00 0.445E+00 0.175E+01 -.321E-03 0.205E-02 -.162E-02
-.674E+01 0.463E+01 0.159E+03 0.688E+01 -.467E+01 -.159E+03 -.309E+00 0.239E-01 0.118E+00 0.450E-02 0.270E-02 -.591E-02
-.116E+00 0.275E+01 0.244E+03 0.651E-01 -.262E+01 -.245E+03 0.313E-01 -.141E+00 0.717E+00 0.160E-02 0.810E-02 -.227E-02
-.105E+03 0.304E+02 -.291E+03 0.105E+03 -.304E+02 0.291E+03 -.462E+00 0.223E-01 -.231E+00 0.704E-03 -.601E-03 -.221E-02
0.106E+01 0.898E+01 0.301E+01 -.767E+00 -.112E+02 -.309E+01 -.292E+00 0.214E+01 0.133E+00 -.439E-04 0.299E-02 -.447E-02
-.152E+02 0.289E+01 0.659E+02 0.148E+02 -.324E+01 -.667E+02 0.921E+00 0.406E+00 0.987E+00 0.229E-02 0.426E-02 -.418E-02
0.126E-01 0.149E+01 0.318E+03 0.985E-01 -.151E+01 -.320E+03 -.739E-01 0.190E-02 0.178E+01 0.309E-02 0.661E-02 -.254E-03
-.525E+02 0.284E+02 -.347E+03 0.537E+02 -.290E+02 0.347E+03 -.112E+01 0.616E+00 -.240E-01 0.860E-03 0.505E-03 -.263E-03
0.561E-01 -.633E+02 -.145E+03 -.176E+00 0.647E+02 0.144E+03 0.124E+00 -.135E+01 0.143E+01 0.973E-04 -.126E-02 -.320E-02
-.932E+01 -.547E+01 0.161E+03 0.949E+01 0.550E+01 -.161E+03 0.155E-01 -.295E-01 -.288E+00 0.671E-03 -.458E-02 -.514E-02
-.711E-01 -.281E+01 0.246E+03 0.962E-01 0.288E+01 -.247E+03 0.647E-02 -.659E-01 0.870E+00 -.110E-02 -.602E-02 -.350E-02
-.302E+02 -.311E+02 -.256E+03 0.307E+02 0.324E+02 0.255E+03 -.529E+00 -.125E+01 0.106E+01 -.213E-02 -.435E-03 -.237E-03
0.663E+00 -.424E+02 0.566E+02 -.706E+00 0.425E+02 -.568E+02 0.464E-01 -.895E-01 0.215E+00 -.137E-03 0.333E-03 -.572E-02
-.224E+02 0.450E+01 0.800E+02 0.227E+02 -.400E+01 -.811E+02 0.241E+00 -.462E+00 0.863E+00 0.108E-02 -.378E-03 -.703E-02
-.911E-01 0.174E+00 0.320E+03 0.101E+00 -.155E+00 -.322E+03 0.514E-02 -.486E-01 0.217E+01 0.247E-03 0.118E-02 -.108E-02
-.636E+02 -.335E+02 -.386E+03 0.645E+02 0.332E+02 0.387E+03 -.860E+00 0.285E+00 -.124E+01 0.345E-04 0.124E-02 -.264E-03
-.540E+01 0.588E+01 -.477E+03 0.531E+01 -.336E+01 0.470E+03 0.966E-01 -.249E+01 0.744E+01 -.164E-02 -.211E-03 -.854E-02
-----------------------------------------------------------------------------------------------
0.151E+02 0.427E+01 -.654E+02 -.178E-12 0.853E-13 0.131E-11 -.150E+02 -.427E+01 0.658E+02 0.774E-03 0.547E-03 -.374E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.98436 1.97697 12.49221 -0.051930 0.018122 0.030735
2.88020 1.92013 8.39306 -0.137362 -0.005067 0.003515
0.96007 1.92013 7.02047 0.003087 0.002507 -0.114784
2.85629 1.73927 13.91564 -0.012494 0.024227 0.002857
0.95944 -0.02544 11.17822 0.003630 -0.006422 -0.017527
2.88020 0.00000 9.74976 -0.375893 -0.047318 -0.062362
0.96007 0.00000 5.64686 0.028989 -0.010740 0.102623
2.30534 -0.05878 15.38073 -0.013591 0.006400 -0.026545
0.93877 5.71083 12.60568 0.005744 -0.000393 -0.037085
2.88020 5.76040 8.39306 -0.034330 -0.018276 0.040826
0.96007 5.76040 7.02047 -0.015113 -0.035590 0.022919
2.95924 5.66650 13.87189 -0.010622 0.018469 -0.010077
0.96470 3.86868 11.11588 -0.003190 -0.020064 0.000338
2.88020 3.84027 9.74976 0.017152 -0.000360 -0.026530
0.96007 3.84027 5.64686 0.041858 0.003261 0.056074
3.94263 3.68323 14.60184 0.019312 0.050301 0.003069
0.97360 9.52726 12.60925 -0.000911 0.027664 -0.006639
2.88020 9.60067 8.39306 -0.013962 0.009840 0.064521
0.96007 9.60067 7.02047 -0.044178 0.050476 0.078445
2.99280 9.57075 13.86703 -0.032777 -0.017216 -0.015978
0.95063 7.62361 11.19750 0.003890 0.000817 -0.019415
2.88020 7.68054 9.74976 -0.327634 -0.036456 0.086887
0.96007 7.68054 5.64686 0.018841 -0.009787 -0.116213
4.02744 7.60374 14.58896 0.003065 0.026342 0.003846
0.98320 13.31387 12.48300 -0.034659 0.012560 0.015351
2.88020 13.44094 8.39306 -0.150756 0.010833 0.031175
0.96007 13.44094 7.02047 -0.029421 0.072941 -0.093662
2.86163 13.51653 13.90648 -0.011849 -0.027480 0.004455
0.95157 11.41392 11.13661 -0.002034 0.037302 -0.004137
2.88020 11.52081 9.74976 -0.060188 -0.137105 0.036674
0.96007 11.52081 5.64686 0.025413 -0.015778 0.030130
3.94827 11.56282 14.60466 -0.008384 -0.013998 0.013570
4.80046 1.80237 12.49719 0.020422 0.004494 0.001990
6.72047 1.92013 8.39306 0.125436 0.012286 0.000604
4.80034 1.92013 7.02047 0.027280 -0.016813 -0.011493
6.71342 1.95503 13.87356 0.004753 0.022482 -0.018313
4.79561 -0.01652 11.04856 0.003824 0.010978 -0.007464
6.72047 0.00000 9.74976 0.321320 -0.051619 0.018607
4.80034 0.00000 5.64686 0.008737 -0.010255 0.001207
7.67755 -0.05351 14.60402 0.021867 0.005371 0.021081
4.85595 5.72269 12.37986 0.004962 0.005613 -0.000940
6.72047 5.76040 8.39306 0.049188 0.000490 0.025920
4.80034 5.76040 7.02047 -0.018143 -0.002371 -0.065133
6.62873 5.69726 13.93945 0.002598 0.010434 -0.015047
4.79609 3.74898 11.11531 0.003852 -0.010514 0.015875
6.72047 3.84027 9.74976 -0.044270 -0.058391 0.021783
4.80034 3.84027 5.64686 -0.001273 0.018894 0.013246
6.16719 3.78204 15.29165 0.012245 0.007973 0.008482
4.86110 9.60092 12.36198 -0.003342 0.006524 -0.008970
6.72047 9.60067 8.39306 0.019936 -0.014817 0.051236
4.80034 9.60067 7.02047 -0.017756 -0.001012 -0.027343
6.60577 9.57716 13.94597 -0.010729 -0.003670 -0.005524
4.80882 7.66117 11.06344 -0.001622 -0.006113 0.005861
6.72047 7.68054 9.74976 0.389503 0.001078 0.017252
4.80034 7.68054 5.64686 0.041522 -0.005165 0.091398
6.23282 7.63194 15.27211 -0.000327 0.003265 -0.010990
4.80260 13.52383 12.49021 -0.000255 -0.009834 0.013873
6.72047 13.44094 8.39306 0.143824 -0.014503 0.010050
4.80034 13.44094 7.02047 0.025146 0.012380 0.010009
6.69918 13.30702 13.87984 -0.000669 0.001875 -0.006124
4.79919 11.58171 11.11726 0.001305 0.005255 0.018436
6.72047 11.52081 9.74976 0.086132 -0.091217 0.087409
4.80034 11.52081 5.64686 -0.004088 -0.035410 -0.021628
6.16449 11.48996 15.31633 0.004294 -0.003897 -0.007857
8.64917 1.96547 12.48192 -0.007048 0.041334 0.002153
10.56074 1.92013 8.39306 -0.154034 0.001821 -0.043672
8.64061 1.92013 7.02047 -0.048216 0.013553 -0.111124
10.49278 1.69821 13.93361 0.006340 0.018933 0.014731
8.64220 -0.03900 11.18029 -0.006234 -0.002785 -0.003079
10.56074 0.00000 9.74976 -0.482232 -0.008184 -0.051310
8.64061 0.00000 5.64686 0.017024 -0.004560 0.082000
9.89325 -0.09333 15.35991 -0.000891 -0.015661 0.022859
8.61495 5.70804 12.59443 -0.003867 0.020523 0.006064
10.56074 5.76040 8.39306 0.057708 -0.035751 0.015206
8.64061 5.76040 7.02047 0.029935 -0.026982 0.028380
10.68716 5.61707 13.76676 0.001209 0.016502 -0.001533
8.64447 3.86223 11.11444 -0.000394 -0.000125 0.007529
10.56074 3.84027 9.74976 -0.089322 -0.123349 -0.054086
8.64061 3.84027 5.64686 0.009395 -0.020962 0.041694
11.59499 3.63203 14.61600 -0.007671 0.025646 -0.014675
8.60723 9.53690 12.63373 0.002840 -0.015229 -0.011664
10.56074 9.60067 8.39306 0.197347 -0.004914 0.057915
8.64061 9.60067 7.02047 0.006247 0.039783 0.083569
10.49025 9.45401 14.18757 -0.025172 0.037963 0.008052
8.64285 7.63605 11.20148 -0.012331 0.005186 0.016654
10.56074 7.68054 9.74976 -0.587466 0.021880 0.229235
8.64061 7.68054 5.64686 -0.016825 -0.012518 -0.096072
11.27815 7.44775 15.21897 0.006574 0.037143 0.001804
8.64741 13.31451 12.50016 0.009485 -0.017869 -0.012060
10.56074 13.44094 8.39306 -0.171085 -0.001264 -0.078085
8.64061 13.44094 7.02047 -0.040736 0.083923 -0.095612
10.53586 13.47445 13.92942 -0.016967 0.003077 -0.021710
8.65587 11.41554 11.14631 -0.012872 0.021600 -0.006947
10.56074 11.52081 9.74976 -0.506866 -0.011542 -0.176295
8.64061 11.52081 5.64686 0.019920 -0.005440 0.031971
11.24860 11.51142 15.16839 0.015991 0.027842 -0.003864
12.48033 1.78530 12.57740 -0.005354 0.015209 -0.007277
14.40101 1.92013 8.39306 0.152249 0.038491 -0.061492
12.48088 1.92013 7.02047 0.045140 -0.026229 0.037399
14.42076 1.94209 13.90593 -0.003082 -0.020441 0.015362
12.47826 0.09711 11.02381 -0.005047 0.016405 0.020715
14.40101 0.00000 9.74976 0.440435 0.030157 0.005245
12.48088 0.00000 5.64686 0.004119 -0.003940 -0.049444
0.07127 -0.03556 14.64941 0.006574 -0.002249 0.016630
12.52767 5.47420 12.29204 -0.003098 0.101344 0.029196
14.40101 5.76040 8.39306 -0.055992 -0.019194 0.006511
12.48088 5.76040 7.02047 -0.012189 0.016983 -0.016517
14.27989 5.50654 13.87297 -0.017038 0.034917 -0.022260
12.47976 3.57880 11.07206 0.006033 -0.045708 -0.044250
14.40101 3.84027 9.74976 0.083850 -0.209087 -0.040561
12.48088 3.84027 5.64686 -0.023381 0.012196 -0.023541
13.83097 3.71076 15.39420 0.009198 0.044725 0.020382
12.51094 8.09729 13.21164 -0.001262 0.031133 -0.026766
14.40101 9.60067 8.39306 -0.163279 -0.020208 0.062381
12.48088 9.60067 7.02047 -0.017882 -0.007512 -0.019767
14.50685 9.46746 14.21808 0.016808 0.040544 0.002680
12.48823 7.38788 11.00631 -0.004099 -0.028836 0.040684
14.40101 7.68054 9.74976 0.587174 0.063712 0.148042
12.48088 7.68054 5.64686 0.039986 -0.008244 0.052811
13.74398 7.44353 15.18573 0.010633 0.019912 0.015232
12.46452 13.76898 12.55705 0.004409 0.001649 0.011614
14.40101 13.44094 8.39306 0.179767 -0.013210 -0.108261
12.48088 13.44094 7.02047 0.030124 0.004593 0.067912
14.40316 13.36831 13.86662 -0.007162 0.015037 -0.018523
12.47955 12.09213 10.88772 0.003008 0.001379 -0.034196
14.40101 11.52081 9.74976 0.471136 0.044250 -0.197502
12.48088 11.52081 5.64686 0.015294 -0.028487 -0.050494
13.71489 11.50389 15.23996 -0.004736 -0.011721 0.007921
12.50664 10.70092 12.92361 0.012506 0.039051 -0.012450
-----------------------------------------------------------------------------------
total drift: 0.037368 0.003316 0.011511
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.8809048534 eV
energy without entropy= -640.8822098041 energy(sigma->0) = -640.88133984
d Force = 0.1270083E-02[-0.171E-04, 0.256E-02] d Energy = 0.1254379E-02 0.157E-04
d Force = 0.1174781E+00[ 0.117E+00, 0.118E+00] d Ewald = 0.1174802E+00-0.204E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2496: real time 0.2495
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1951: real time 0.1951
FEWALD: cpu time 0.0145: real time 0.0145
ORTHCH: cpu time 0.4498: real time 0.4555
LOOP+: cpu time 20.6905: real time 20.8272
----------------------------------------- Iteration 94( 1) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3139: real time 2.3272
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1159: real time 0.1229
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6843: real time 2.7044
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2396052E-02 (-0.2218524E-01)
number of electron 525.9999910 magnetization
augmentation part -22.6668378 magnetization
free energy = -0.640883299423E+03 energy without entropy= -0.640883553460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6543: real time 2.6678
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1244
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0243: real time 3.0458
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.7541901E-03 (-0.8323548E-03)
number of electron 525.9999910 magnetization
augmentation part -22.6670310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9530
0.9530
free energy = -0.640884053613E+03 energy without entropy= -0.640884692783E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.7808: real time 2.7946
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1233
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.1513: real time 3.1719
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.3629240E-05 (-0.3973473E-04)
number of electron 525.9999910 magnetization
augmentation part -22.6670672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0332
1.0332 1.0332
free energy = -0.640884049984E+03 energy without entropy= -0.640884424585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 4) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.4992: real time 2.5122
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1236
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 2.8696: real time 2.8900
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1356222E-04 (-0.2261115E-04)
number of electron 525.9999910 magnetization
augmentation part -22.6670618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0816
1.7355 1.1685 0.3408
free energy = -0.640884063546E+03 energy without entropy= -0.640884839820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 5) ---------------------------------------
POTLOK: cpu time 0.2172: real time 0.2171
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.2974: real time 2.3104
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1229
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 2.6681: real time 2.6878
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.2380858E-04 (-0.1372615E-04)
number of electron 525.9999910 magnetization
augmentation part -22.6670194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
2.3570 1.0293 0.8391 0.2885
free energy = -0.640884039737E+03 energy without entropy= -0.640884679762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 6) ---------------------------------------
POTLOK: cpu time 0.2182: real time 0.2182
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 1.9425: real time 1.9561
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.1902: real time 2.2037
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.6088376E-06 (-0.4532993E-05)
number of electron 525.9999910 magnetization
augmentation part -22.6670194 magnetization
free energy = -0.640884039128E+03 energy without entropy= -0.640884539811E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5415 2 -88.3013 3 -88.0081 4 -88.5875 5 -88.5971
6 -88.2883 7 -88.3802 8 -88.2873 9 -88.7863 10 -88.2940
11 -88.0086 12 -88.6836 13 -88.4031 14 -88.2942 15 -88.3616
16 -88.9654 17 -89.0157 18 -88.3027 19 -88.0319 20 -88.6960
21 -88.6567 22 -88.3585 23 -88.3123 24 -89.1385 25 -88.6283
26 -88.3163 27 -88.0172 28 -88.6055 29 -88.5495 30 -88.3597
31 -88.3646 32 -89.0060 33 -88.4923 34 -88.2718 35 -88.0322
36 -88.4752 37 -88.1622 38 -88.3127 39 -88.3287 40 -88.9333
41 -88.4663 42 -88.2933 43 -88.0297 44 -88.4984 45 -88.3778
46 -88.2856 47 -88.3462 48 -88.1663 49 -88.4456 50 -88.2899
51 -88.0329 52 -88.5160 53 -88.2241 54 -88.3051 55 -88.4123
56 -88.1098 57 -88.4852 58 -88.2854 59 -88.0417 60 -88.4924
61 -88.3843 62 -88.3371 63 -88.3646 64 -88.1743 65 -88.4984
66 -88.3017 67 -87.9910 68 -88.6089 69 -88.5699 70 -88.3341
71 -88.3570 72 -88.1973 73 -88.6675 74 -88.3361 75 -88.0107
76 -88.7435 77 -88.3614 78 -88.3285 79 -88.3468 80 -89.0116
81 -88.8509 82 -88.3885 83 -88.0406 84 -89.4571 85 -88.5845
86 -88.4651 87 -88.3268 88 -89.0735 89 -88.5461 90 -88.3377
91 -88.0079 92 -88.7154 93 -88.4730 94 -88.4563 95 -88.3771
96 -88.9821 97 -88.4948 98 -88.2903 99 -88.0262 100 -88.5348
101 -88.2329 102 -88.3525 103 -88.3281 104 -89.0204 105 -88.3096
106 -88.3550 107 -88.0259 108 -88.7234 109 -88.3292 110 -88.3295
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1232
FORLOC: cpu time 0.2397: real time 0.2396
FORNL : cpu time 0.4167: real time 0.4191
STRESS: cpu time 1.2822: real time 1.2859
FORCOR: cpu time 0.4576: real time 0.4575
FORHAR: cpu time 0.2787: real time 0.2786
MIXING: cpu time 0.0085: real time 0.0085
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
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Hartree 41094.13378 41725.21011-39883.90909 -7.22089 -68.34453 20.66982
E(xc) -1670.12389 -1671.57074 -1670.45634 -0.01958 -0.07888 -0.46822
Local -85135.97045-87188.33224 81325.78547 15.85901 187.84509 -116.81734
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augment -575.50581 -593.70387 -577.68239 -0.01344 0.89716 -1.74725
Kinetic 3599.40153 3680.22798 3648.23617 0.45815 5.79759 -5.23571
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.2391779 43.2960677 -6.8140334 0.6745789 2.6543705 -1.0510802
in kB -8.8655728 14.0916309 -2.2177729 0.2195561 0.8639216 -0.3420965
external PRESSURE = 1.0027617 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.151E+02 0.420E+01 -.656E+02 0.554E-12 -.355E-13 0.222E-11 -.151E+02 -.420E+01 0.659E+02 -.760E-03 0.385E-02 -.222E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.98286 1.97627 12.49293 -0.043880 0.016750 0.029378
2.88020 1.92013 8.39306 -0.136708 -0.004065 0.001377
0.96007 1.92013 7.02047 0.003190 0.001556 -0.115712
2.85471 1.74027 13.91725 -0.005920 0.028961 0.001755
0.96066 -0.02480 11.17642 -0.009739 0.003576 -0.008884
2.88020 0.00000 9.74976 -0.368495 -0.046564 -0.069310
0.96007 0.00000 5.64686 0.028998 -0.010907 0.103151
2.30376 -0.05762 15.38380 -0.008566 0.002942 -0.030199
0.93953 5.71177 12.60355 -0.012821 -0.002550 -0.030271
2.88020 5.76040 8.39306 -0.034871 -0.018373 0.041138
0.96007 5.76040 7.02047 -0.015038 -0.034595 0.022808
2.95820 5.66742 13.87009 0.000721 0.032718 -0.003933
0.96469 3.86803 11.11557 -0.006686 -0.019522 0.007427
2.88020 3.84027 9.74976 0.022527 -0.004755 -0.023350
0.96007 3.84027 5.64686 0.041743 0.003698 0.057187
3.94235 3.68589 14.59997 0.011153 0.030009 0.004003
0.97317 9.52968 12.60778 -0.009272 0.022254 -0.015499
2.88020 9.60067 8.39306 -0.013944 0.008746 0.065705
0.96007 9.60067 7.02047 -0.043676 0.050954 0.080165
2.98997 9.57010 13.86519 -0.007724 -0.004162 -0.009635
0.95091 7.62451 11.19658 0.001553 0.007648 -0.017347
2.88020 7.68054 9.74976 -0.323266 -0.034591 0.083845
0.96007 7.68054 5.64686 0.019020 -0.009685 -0.117322
4.02624 7.60543 14.58896 -0.001850 0.012068 -0.002259
0.98140 13.31774 12.48313 -0.022320 0.004826 0.016961
2.88020 13.44094 8.39306 -0.149585 0.010432 0.029669
0.96007 13.44094 7.02047 -0.028893 0.072493 -0.093284
2.85940 13.51642 13.90844 -0.014833 -0.013318 0.005618
0.95152 11.41785 11.13698 -0.002319 0.026573 -0.005506
2.88020 11.52081 9.74976 -0.057480 -0.131217 0.041169
0.96007 11.52081 5.64686 0.024432 -0.015853 0.028531
3.94562 11.56255 14.60338 -0.009691 -0.020484 0.011447
4.80043 1.80168 12.49888 0.010032 0.000688 -0.001013
6.72047 1.92013 8.39306 0.125951 0.013094 -0.000300
4.80034 1.92013 7.02047 0.026886 -0.017695 -0.011472
6.71398 1.95592 13.87285 0.010274 0.015059 -0.012071
4.79527 -0.01613 11.04852 0.006655 0.004492 0.001455
6.72047 0.00000 9.74976 0.317181 -0.052005 0.020599
4.80034 0.00000 5.64686 0.008927 -0.010408 0.001532
7.67940 -0.05222 14.60522 0.020640 0.003849 0.016552
4.85558 5.72275 12.37923 0.007216 -0.003935 -0.001028
6.72047 5.76040 8.39306 0.048588 0.000021 0.026283
4.80034 5.76040 7.02047 -0.018059 -0.001470 -0.064383
6.62838 5.69669 13.93896 -0.000275 0.013227 -0.012909
4.79617 3.74712 11.11632 0.002081 0.002369 0.010315
6.72047 3.84027 9.74976 -0.047555 -0.059120 0.025023
4.80034 3.84027 5.64686 -0.000647 0.019724 0.013350
6.16624 3.78202 15.29062 0.014637 0.011401 0.013272
4.86052 9.60098 12.36115 -0.007062 0.004330 -0.003626
6.72047 9.60067 8.39306 0.019143 -0.014814 0.052292
4.80034 9.60067 7.02047 -0.017914 -0.000697 -0.025468
6.60519 9.57713 13.94561 -0.009167 -0.006311 -0.012537
4.80916 7.66045 11.06310 -0.006348 0.002785 0.003697
6.72047 7.68054 9.74976 0.392386 0.000365 0.017167
4.80034 7.68054 5.64686 0.041085 -0.004840 0.089887
6.23203 7.63177 15.27058 -0.000548 0.004552 -0.006585
4.80170 13.52435 12.49240 -0.005705 0.000041 0.005555
6.72047 13.44094 8.39306 0.143749 -0.014313 0.009516
4.80034 13.44094 7.02047 0.024865 0.011865 0.010761
6.69983 13.30823 13.87902 0.004247 0.006861 0.000586
4.79901 11.58333 11.11852 0.001867 -0.003155 0.010157
6.72047 11.52081 9.74976 0.077181 -0.089021 0.088677
4.80034 11.52081 5.64686 -0.003358 -0.035772 -0.022987
6.16204 11.49028 15.31277 0.005940 -0.000904 -0.000950
8.64982 1.96739 12.48152 -0.002839 0.021898 0.010282
10.56074 1.92013 8.39306 -0.154447 0.001723 -0.044365
8.64061 1.92013 7.02047 -0.048334 0.012251 -0.112504
10.49430 1.70050 13.93375 -0.006687 0.009494 0.014595
8.64173 -0.03882 11.18043 -0.000763 0.002936 -0.001249
10.56074 0.00000 9.74976 -0.479776 -0.007020 -0.046696
8.64061 0.00000 5.64686 0.016518 -0.005067 0.082805
9.89556 -0.09290 15.36144 -0.002080 -0.007186 0.010775
8.61542 5.70829 12.59652 -0.005337 0.017619 -0.007830
10.56074 5.76040 8.39306 0.056890 -0.035869 0.014349
8.64061 5.76040 7.02047 0.029654 -0.026251 0.027777
10.68769 5.61986 13.76789 -0.004242 0.012814 0.007637
8.64439 3.86264 11.11450 0.002112 0.013639 0.006139
10.56074 3.84027 9.74976 -0.093852 -0.122000 -0.057627
8.64061 3.84027 5.64686 0.010115 -0.020714 0.043358
11.59629 3.63420 14.61590 0.004898 0.028842 -0.007771
8.60720 9.53651 12.63348 -0.001321 -0.001777 -0.010150
10.56074 9.60067 8.39306 0.198463 -0.005666 0.058665
8.64061 9.60067 7.02047 0.006009 0.040752 0.084682
10.48985 9.45823 14.18742 -0.013263 0.031225 0.006030
8.64231 7.63573 11.20261 -0.005758 0.001234 0.007816
10.56074 7.68054 9.74976 -0.592804 0.021152 0.233225
8.64061 7.68054 5.64686 -0.016919 -0.012170 -0.096493
11.27886 7.45195 15.21853 0.010475 0.037782 -0.003232
8.64754 13.31359 12.49892 0.003086 -0.006467 -0.009595
10.56074 13.44094 8.39306 -0.171281 -0.001002 -0.078531
8.64061 13.44094 7.02047 -0.041035 0.083393 -0.095942
10.53509 13.47561 13.92765 -0.009227 0.010839 -0.013786
8.65533 11.41580 11.14558 -0.007636 0.008990 -0.005496
10.56074 11.52081 9.74976 -0.510088 -0.011328 -0.179269
8.64061 11.52081 5.64686 0.020739 -0.005396 0.030802
11.25038 11.51495 15.16727 0.005295 0.021314 -0.002241
12.48093 1.78736 12.57636 -0.004366 0.020755 0.007012
14.40101 1.92013 8.39306 0.151800 0.038210 -0.062578
12.48088 1.92013 7.02047 0.044821 -0.027162 0.036140
14.42033 1.93997 13.90799 -0.013556 0.010129 0.016335
12.47848 0.09911 11.02451 -0.007720 0.008618 0.007734
14.40101 0.00000 9.74976 0.440065 0.031556 0.004120
12.48088 0.00000 5.64686 0.004331 -0.004371 -0.048988
0.06759 -0.03448 14.65836 0.021932 -0.003564 0.004323
12.52668 5.47876 12.29370 0.006222 0.022019 0.010906
14.40101 5.76040 8.39306 -0.054723 -0.019696 0.005931
12.48088 5.76040 7.02047 -0.012089 0.016943 -0.017275
14.28002 5.51095 13.87337 -0.006991 0.017578 -0.027778
12.48003 3.57992 11.07028 0.006374 -0.003881 -0.003603
14.40101 3.84027 9.74976 0.089879 -0.206619 -0.047752
12.48088 3.84027 5.64686 -0.023015 0.012456 -0.022083
13.83366 3.71322 15.39559 -0.002937 0.042218 0.000616
12.51009 8.10133 13.20903 0.006947 0.040761 0.008455
14.40101 9.60067 8.39306 -0.163936 -0.021293 0.063302
12.48088 9.60067 7.02047 -0.017856 -0.006511 -0.018986
14.50883 9.47114 14.21818 0.000401 0.031662 -0.004064
12.48782 7.38699 11.00686 -0.000211 0.003203 0.007609
14.40101 7.68054 9.74976 0.581579 0.062166 0.148512
12.48088 7.68054 5.64686 0.039860 -0.007765 0.052436
13.74509 7.44711 15.18541 -0.002375 0.029743 0.004776
12.46491 13.77084 12.55718 -0.010836 0.005767 -0.000972
14.40101 13.44094 8.39306 0.179639 -0.013139 -0.109580
12.48088 13.44094 7.02047 0.030033 0.003854 0.067867
14.40233 13.37296 13.86587 -0.007069 -0.002575 -0.002051
12.47982 12.09571 10.88477 0.001619 0.001539 -0.019703
14.40101 11.52081 9.74976 0.477531 0.045318 -0.201995
12.48088 11.52081 5.64686 0.015304 -0.028316 -0.051116
13.71528 11.50648 15.23863 0.002322 -0.001982 0.006989
12.50772 10.70552 12.92209 0.011808 0.026571 -0.010868
-----------------------------------------------------------------------------------
total drift: 0.032646 0.009726 0.009881
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.8840391283 eV
energy without entropy= -640.8845398107 energy(sigma->0) = -640.88420602
d Force = 0.3147557E-02[ 0.222E-02, 0.407E-02] d Energy = 0.3134275E-02 0.133E-04
d Force =-0.5475596E+00[-0.547E+00,-0.548E+00] d Ewald =-0.5475606E+00 0.999E-06
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2503: real time 0.2502
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003134 1 .order -0.003148 -0.004071 -0.002224
(g-gl).g = 0.339E-02 g.g = 0.333E-02 gl.gl = 0.681E-02
g(Force) = 0.333E-02 g(Stress)= 0.000E+00 ortho =-0.201E-04
gamma = 0.49801
trial = 1.22588
opt step = 2.70236 (harmonic = 2.70236) maximal distance =0.01972924
next E = -640.885392 (d E = -0.00449)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1955: real time 0.1954
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4442: real time 0.4499
LOOP+: cpu time 20.3359: real time 20.4702
----------------------------------------- Iteration 95( 1) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2181
SETDIJ: cpu time 0.0287: real time 0.0286
EDDAV: cpu time 2.3167: real time 2.3295
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1158: real time 0.1227
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6874: real time 2.7071
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2115601E-03 (-0.3215952E-01)
number of electron 525.9999909 magnetization
augmentation part -22.6668676 magnetization
free energy = -0.640884251297E+03 energy without entropy= -0.640883411496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6560: real time 2.6695
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1238
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0264: real time 3.0472
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1094582E-02 (-0.1205507E-02)
number of electron 525.9999909 magnetization
augmentation part -22.6669769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9634
0.9634
free energy = -0.640885345879E+03 energy without entropy= -0.640885003539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2170
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7724: real time 2.7857
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1162: real time 0.1235
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.1426: real time 3.1630
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1033569E-04 (-0.5323858E-04)
number of electron 525.9999909 magnetization
augmentation part -22.6670700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1290
1.1290 1.1290
free energy = -0.640885335544E+03 energy without entropy= -0.640884681235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 4) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.7301: real time 2.7430
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1160: real time 0.1233
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 3.1007: real time 3.1208
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3264261E-04 (-0.3029903E-04)
number of electron 525.9999909 magnetization
augmentation part -22.6670482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1023
1.7678 1.1604 0.3787
free energy = -0.640885368186E+03 energy without entropy= -0.640885267328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 5) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2179
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.4248: real time 2.4384
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1232
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 2.7963: real time 2.8169
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3891183E-04 (-0.2376372E-04)
number of electron 525.9999909 magnetization
augmentation part -22.6669950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1423
2.4058 0.9899 0.8832 0.2902
free energy = -0.640885329274E+03 energy without entropy= -0.640884978640E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 6) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2181
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.0689: real time 2.0827
DOS: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 2.3165: real time 2.3305
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.2683330E-05 (-0.5239283E-05)
number of electron 525.9999909 magnetization
augmentation part -22.6669950 magnetization
free energy = -0.640885326591E+03 energy without entropy= -0.640884770381E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5404 2 -88.3011 3 -88.0083 4 -88.5876 5 -88.5930
6 -88.2873 7 -88.3800 8 -88.2883 9 -88.7854 10 -88.2946
11 -88.0086 12 -88.6824 13 -88.4037 14 -88.2952 15 -88.3622
16 -88.9644 17 -89.0147 18 -88.3028 19 -88.0318 20 -88.6958
21 -88.6561 22 -88.3576 23 -88.3120 24 -89.1387 25 -88.6266
26 -88.3156 27 -88.0168 28 -88.6071 29 -88.5499 30 -88.3599
31 -88.3639 32 -89.0037 33 -88.4925 34 -88.2723 35 -88.0325
36 -88.4754 37 -88.1619 38 -88.3131 39 -88.3285 40 -88.9354
41 -88.4661 42 -88.2936 43 -88.0301 44 -88.4980 45 -88.3782
46 -88.2865 47 -88.3470 48 -88.1654 49 -88.4465 50 -88.2901
51 -88.0325 52 -88.5163 53 -88.2230 54 -88.3050 55 -88.4120
56 -88.1108 57 -88.4875 58 -88.2852 59 -88.0412 60 -88.4937
61 -88.3850 62 -88.3374 63 -88.3636 64 -88.1755 65 -88.4991
66 -88.3019 67 -87.9914 68 -88.6086 69 -88.5709 70 -88.3346
71 -88.3568 72 -88.1975 73 -88.6682 74 -88.3362 75 -88.0109
76 -88.7431 77 -88.3624 78 -88.3287 79 -88.3476 80 -89.0119
81 -88.8512 82 -88.3890 83 -88.0405 84 -89.4572 85 -88.5849
86 -88.4656 87 -88.3267 88 -89.0729 89 -88.5463 90 -88.3376
91 -88.0075 92 -88.7148 93 -88.4733 94 -88.4571 95 -88.3762
96 -88.9808 97 -88.4939 98 -88.2902 99 -88.0265 100 -88.5352
101 -88.2321 102 -88.3520 103 -88.3283 104 -89.0163 105 -88.3084
106 -88.3547 107 -88.0262 108 -88.7217 109 -88.3307 110 -88.3286
111 -88.3549 112 -88.2164 113 -89.3616 114 -88.3940 115 -88.0355
116 -89.4734 117 -88.5301 118 -88.4519 119 -88.3852 120 -89.0000
121 -88.6168 122 -88.3258 123 -88.0419 124 -88.7786 125 -88.8284
126 -88.4736 127 -88.3410 128 -89.0434 129-106.5651
E-fermi : 0.6260 XC(G=0): -5.7644 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0484 2.00000
2 -21.0260 2.00000
3 -21.0195 2.00000
4 -20.9905 2.00000
5 -20.9830 2.00000
6 -11.7392 2.00000
7 -11.0422 2.00000
8 -10.8829 2.00000
9 -10.7610 2.00000
10 -10.4984 2.00000
11 -10.4805 2.00000
12 -10.3955 2.00000
13 -10.3099 2.00000
14 -10.0457 2.00000
15 -10.0271 2.00000
16 -9.9991 2.00000
17 -9.9451 2.00000
18 -9.8848 2.00000
19 -9.7543 2.00000
20 -9.5789 2.00000
21 -9.5626 2.00000
22 -9.4023 2.00000
23 -9.3752 2.00000
24 -9.3483 2.00000
25 -9.3056 2.00000
26 -9.2203 2.00000
27 -9.1862 2.00000
28 -9.0118 2.00000
29 -8.9979 2.00000
30 -8.9919 2.00000
31 -8.9228 2.00000
32 -8.8920 2.00000
33 -8.8502 2.00000
34 -8.8102 2.00000
35 -8.7802 2.00000
36 -8.7118 2.00000
37 -8.6501 2.00000
38 -8.6417 2.00000
39 -8.5906 2.00000
40 -8.5307 2.00000
41 -8.4773 2.00000
42 -8.4441 2.00000
43 -8.4426 2.00000
44 -8.4325 2.00000
45 -8.3669 2.00000
46 -8.3361 2.00000
47 -8.2798 2.00000
48 -8.2370 2.00000
49 -8.2248 2.00000
50 -8.2175 2.00000
51 -8.1463 2.00000
52 -8.0904 2.00000
53 -7.9160 2.00000
54 -7.8928 2.00000
55 -7.8198 2.00000
56 -7.8122 2.00000
57 -7.7337 2.00000
58 -7.6987 2.00000
59 -7.5731 2.00000
60 -7.4799 2.00000
61 -7.3228 2.00000
62 -7.2937 2.00000
63 -7.2367 2.00000
64 -7.2093 2.00000
65 -7.1103 2.00000
66 -7.0802 2.00000
67 -7.0307 2.00000
68 -6.9738 2.00000
69 -6.8518 2.00000
70 -6.8006 2.00000
71 -6.6329 2.00000
72 -6.6165 2.00000
73 -6.5925 2.00000
74 -6.4884 2.00000
75 -6.3877 2.00000
76 -6.2890 2.00000
77 -6.2784 2.00000
78 -6.2152 2.00000
79 -6.1725 2.00000
80 -6.1495 2.00000
81 -6.1311 2.00000
82 -6.0271 2.00000
83 -5.9273 2.00000
84 -5.8949 2.00000
85 -5.8646 2.00000
86 -5.7709 2.00000
87 -5.7453 2.00000
88 -5.7252 2.00000
89 -5.7190 2.00000
90 -5.7004 2.00000
91 -5.6803 2.00000
92 -5.6581 2.00000
93 -5.6120 2.00000
94 -5.5712 2.00000
95 -5.5540 2.00000
96 -5.5342 2.00000
97 -5.5106 2.00000
98 -5.4539 2.00000
99 -5.3827 2.00000
100 -5.2822 2.00000
101 -5.2564 2.00000
102 -5.2527 2.00000
103 -5.2359 2.00000
104 -5.0869 2.00000
105 -4.9898 2.00000
106 -4.9165 2.00000
107 -4.7802 2.00000
108 -4.6221 2.00000
109 -4.5463 2.00000
110 -4.4995 2.00000
111 -4.4918 2.00000
112 -4.3827 2.00000
113 -4.3806 2.00000
114 -4.3307 2.00000
115 -4.3155 2.00000
116 -4.2615 2.00000
117 -4.2258 2.00000
118 -4.1766 2.00000
119 -4.0341 2.00000
120 -4.0004 2.00000
121 -3.9087 2.00000
122 -3.8492 2.00000
123 -3.8068 2.00000
124 -3.6908 2.00000
125 -3.5359 2.00000
126 -3.4668 2.00000
127 -3.4572 2.00000
128 -3.3654 2.00000
129 -3.2812 2.00000
130 -3.2487 2.00000
131 -3.2334 2.00000
132 -3.2188 2.00000
133 -3.1705 2.00000
134 -3.1584 2.00000
135 -3.1328 2.00000
136 -3.1212 2.00000
137 -3.0724 2.00000
138 -3.0287 2.00000
139 -3.0119 2.00000
140 -2.9872 2.00000
141 -2.9846 2.00000
142 -2.9490 2.00000
143 -2.9419 2.00000
144 -2.9277 2.00000
145 -2.8817 2.00000
146 -2.8467 2.00000
147 -2.7941 2.00000
148 -2.7684 2.00000
149 -2.7374 2.00000
150 -2.6861 2.00000
151 -2.6683 2.00000
152 -2.6517 2.00000
153 -2.6269 2.00000
154 -2.6129 2.00000
155 -2.6087 2.00000
156 -2.5971 2.00000
157 -2.5544 2.00000
158 -2.5345 2.00000
159 -2.4434 2.00000
160 -2.4314 2.00000
161 -2.4176 2.00000
162 -2.3875 2.00000
163 -2.3814 2.00000
164 -2.3452 2.00000
165 -2.3365 2.00000
166 -2.2864 2.00000
167 -2.2668 2.00000
168 -2.2316 2.00000
169 -2.2047 2.00000
170 -2.1980 2.00000
171 -2.1684 2.00000
172 -2.1372 2.00000
173 -2.0982 2.00000
174 -2.0794 2.00000
175 -2.0614 2.00000
176 -2.0535 2.00000
177 -2.0085 2.00000
178 -1.9834 2.00000
179 -1.9525 2.00000
180 -1.9343 2.00000
181 -1.8798 2.00000
182 -1.8529 2.00000
183 -1.8206 2.00000
184 -1.7969 2.00000
185 -1.6960 2.00000
186 -1.6785 2.00000
187 -1.6463 2.00000
188 -1.6066 2.00000
189 -1.5865 2.00000
190 -1.5675 2.00000
191 -1.5538 2.00000
192 -1.5365 2.00000
193 -1.5213 2.00000
194 -1.5115 2.00000
195 -1.4630 2.00000
196 -1.4283 2.00000
197 -1.4055 2.00000
198 -1.3914 2.00000
199 -1.3721 2.00000
200 -1.3511 2.00000
201 -1.3308 2.00000
202 -1.2899 2.00000
203 -1.2677 2.00000
204 -1.2417 2.00000
205 -1.2192 2.00000
206 -1.2122 2.00000
207 -1.1464 2.00000
208 -1.1328 2.00000
209 -1.0764 2.00000
210 -1.0513 2.00000
211 -1.0178 2.00000
212 -1.0006 2.00000
213 -0.9456 2.00000
214 -0.9125 2.00000
215 -0.8978 2.00000
216 -0.8741 2.00000
217 -0.8273 2.00000
218 -0.8072 2.00000
219 -0.7560 2.00000
220 -0.7479 2.00000
221 -0.7163 2.00000
222 -0.6677 2.00000
223 -0.5965 2.00000
224 -0.5576 2.00000
225 -0.5472 2.00000
226 -0.5212 2.00000
227 -0.4408 2.00000
228 -0.4386 2.00000
229 -0.4121 2.00000
230 -0.2762 2.00000
231 -0.2374 2.00000
232 -0.2107 2.00000
233 -0.2017 2.00000
234 -0.1763 2.00000
235 -0.1378 2.00000
236 -0.1175 2.00000
237 -0.0549 2.00002
238 -0.0134 2.00006
239 -0.0119 2.00006
240 0.0375 2.00026
241 0.0534 2.00039
242 0.0650 2.00053
243 0.1070 2.00150
244 0.1258 2.00230
245 0.1492 2.00383
246 0.1764 2.00662
247 0.1866 2.00804
248 0.2147 2.01326
249 0.3592 2.06776
250 0.3643 2.06899
251 0.3758 2.07071
252 0.3942 2.06946
253 0.4121 2.06183
254 0.4263 2.04999
255 0.4805 1.93819
256 0.4871 1.91607
257 0.4918 1.89876
258 0.4981 1.87420
259 0.5076 1.83277
260 0.5283 1.72782
261 0.5472 1.61333
262 0.5492 1.60023
263 0.5552 1.55962
264 0.5670 1.47621
265 0.7310 0.23289
266 0.7898 0.01058
267 0.8768 -0.07067
268 0.9740 -0.03370
269 1.1493 -0.00136
270 1.1877 -0.00052
271 1.3037 -0.00002
272 1.3243 -0.00001
273 1.3530 -0.00000
274 1.3675 -0.00000
275 1.3851 -0.00000
276 1.4580 -0.00000
277 1.4624 -0.00000
278 1.4726 -0.00000
279 1.5023 -0.00000
280 1.5293 -0.00000
281 1.5965 -0.00000
282 1.6146 -0.00000
283 1.7149 -0.00000
284 1.9092 -0.00000
285 1.9210 -0.00000
286 2.0738 -0.00000
287 2.0885 -0.00000
288 2.1012 -0.00000
289 2.1072 -0.00000
290 2.1488 -0.00000
291 2.2205 -0.00000
292 2.2637 -0.00000
293 2.2891 -0.00000
294 2.3092 -0.00000
295 2.3281 -0.00000
296 2.3856 -0.00000
297 2.3937 -0.00000
298 2.4724 -0.00000
299 2.5053 -0.00000
300 2.5822 -0.00000
301 2.5964 -0.00000
302 2.6225 -0.00000
303 2.6500 -0.00000
304 2.6690 -0.00000
305 2.7216 -0.00000
306 2.7499 -0.00000
307 2.7661 -0.00000
308 2.8109 -0.00000
309 2.8521 -0.00000
310 2.8792 -0.00000
311 2.9007 -0.00000
312 2.9107 -0.00000
313 2.9542 -0.00000
314 2.9926 -0.00000
315 3.0030 -0.00000
316 3.0444 -0.00000
317 3.0729 -0.00000
318 3.0776 -0.00000
319 3.0928 -0.00000
320 3.1182 -0.00000
321 3.1300 -0.00000
322 3.1561 -0.00000
323 3.1641 -0.00000
324 3.2124 -0.00000
325 3.2156 -0.00000
326 3.2343 -0.00000
327 3.2704 -0.00000
328 3.2954 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002
26.561 37.067 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
-0.002 -0.002 4.270 -0.000 0.000 7.962 -0.000 0.000
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-0.003 -0.004 7.962 -0.000 0.000 14.855 -0.001 0.001
-0.000 -0.000 -0.000 7.963 -0.000 -0.001 14.857 -0.000
-0.002 -0.002 0.000 -0.000 7.962 0.001 -0.000 14.856
total augmentation occupancy for first ion, spin component: 1
5.858 -2.255 -0.035 0.030 0.016 0.017 -0.019 -0.005
-2.255 1.000 0.053 -0.028 0.005 -0.019 0.016 -0.001
-0.035 0.053 3.325 -0.155 -0.066 -0.807 0.048 0.019
0.030 -0.028 -0.155 3.213 0.043 0.049 -0.789 -0.012
0.016 0.005 -0.066 0.043 3.135 0.018 -0.012 -0.754
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1164: real time 0.1238
FORLOC: cpu time 0.2397: real time 0.2397
FORNL : cpu time 0.4232: real time 0.4261
STRESS: cpu time 1.2804: real time 1.2851
FORCOR: cpu time 0.4579: real time 0.4578
FORHAR: cpu time 0.2788: real time 0.2787
MIXING: cpu time 0.0085: real time 0.0085
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37492.80183 38820.46412-47993.29545 -8.96173 -119.03519 86.65312
Hartree 41095.22135 41725.89662-39884.87318 -7.18201 -68.32700 20.97392
E(xc) -1670.12129 -1671.56267 -1670.44923 -0.01551 -0.07502 -0.46887
Local -85138.31349-87189.13464 81327.50281 16.25655 187.92296 -117.83235
n-local 5045.73529 5147.38747 5020.10701 0.02096 -4.59762 16.66884
augment -575.50903 -593.70098 -577.68418 -0.00501 0.89472 -1.75228
Kinetic 3599.30042 3680.29347 3648.19735 0.47999 5.70179 -5.25901
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.2331405 43.2951678 -6.8430977 0.5932388 2.4846306 -1.0166316
in kB -8.8636078 14.0913380 -2.2272325 0.1930823 0.8086762 -0.3308845
external PRESSURE = 1.0001659 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.737E+00 -.176E+02 -.214E+02 0.712E+00 0.180E+02 0.227E+02 0.146E-01 -.383E+00 -.135E+01 -.569E-03 -.236E-03 -.466E-02
-.136E+02 -.810E+01 0.619E+02 0.129E+02 0.826E+01 -.624E+02 0.120E+01 -.129E+00 0.434E+00 0.139E-02 0.492E-03 -.606E-02
-.217E-01 -.179E+01 0.318E+03 0.787E-01 0.180E+01 -.320E+03 -.510E-01 -.107E-01 0.219E+01 -.117E-02 0.199E-02 -.564E-03
0.777E+01 -.822E+01 -.302E+03 -.654E+01 0.874E+01 0.301E+03 -.118E+01 -.521E+00 0.786E+00 -.271E-02 -.949E-04 0.274E-02
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-.890E-01 0.188E+01 0.241E+03 0.554E-01 -.192E+01 -.242E+03 0.225E-01 0.633E-01 0.620E+00 -.618E-03 -.650E-02 -.187E-02
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-.289E+02 0.827E+01 -.335E+03 0.297E+02 -.771E+01 0.338E+03 -.845E+00 -.523E+00 -.236E+01 -.911E-04 -.818E-03 0.269E-02
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0.102E+01 0.880E+01 0.316E+01 -.750E+00 -.110E+02 -.318E+01 -.268E+00 0.225E+01 -.130E-01 -.105E-02 -.853E-03 -.194E-02
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0.238E-01 0.151E+01 0.318E+03 0.858E-01 -.152E+01 -.320E+03 -.701E-01 0.680E-02 0.179E+01 0.116E-03 -.199E-02 -.466E-03
-.523E+02 0.282E+02 -.347E+03 0.534E+02 -.288E+02 0.347E+03 -.115E+01 0.643E+00 -.484E-01 0.110E-02 -.122E-03 0.990E-03
0.330E+00 -.635E+02 -.145E+03 -.447E+00 0.649E+02 0.144E+03 0.897E-01 -.139E+01 0.138E+01 -.584E-04 0.695E-03 -.307E-02
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0.862E+00 -.423E+02 0.570E+02 -.890E+00 0.423E+02 -.572E+02 0.278E-01 -.327E-01 0.242E+00 -.434E-03 0.233E-02 -.450E-02
-.226E+02 0.485E+01 0.802E+02 0.228E+02 -.433E+01 -.812E+02 0.252E+00 -.479E+00 0.850E+00 0.534E-03 0.326E-02 -.353E-02
-.741E-01 0.202E+00 0.320E+03 0.867E-01 -.184E+00 -.322E+03 0.452E-02 -.504E-01 0.218E+01 -.146E-02 0.393E-02 -.935E-03
-.636E+02 -.333E+02 -.386E+03 0.645E+02 0.330E+02 0.387E+03 -.843E+00 0.287E+00 -.123E+01 0.161E-04 0.928E-03 -.386E-03
-.527E+01 0.721E+01 -.477E+03 0.520E+01 -.475E+01 0.469E+03 0.837E-01 -.245E+01 0.746E+01 -.987E-03 0.413E-02 -.473E-02
-----------------------------------------------------------------------------------------------
0.152E+02 0.412E+01 -.655E+02 0.291E-12 -.249E-13 0.739E-12 -.152E+02 -.412E+01 0.660E+02 -.481E-03 0.516E-02 -.435E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.98105 1.97543 12.49379 -0.033080 0.014772 0.027722
2.88020 1.92013 8.39306 -0.135629 -0.003658 -0.000713
0.96007 1.92013 7.02047 0.003304 0.001747 -0.115746
2.85282 1.74148 13.91920 0.001892 0.035008 -0.000042
0.96212 -0.02402 11.17426 -0.025452 0.015644 0.002331
2.88020 0.00000 9.74976 -0.359345 -0.045079 -0.077941
0.96007 0.00000 5.64686 0.028930 -0.010740 0.103660
2.30186 -0.05623 15.38750 -0.002323 -0.001452 -0.034532
0.94044 5.71290 12.60099 -0.035108 -0.005356 -0.021906
2.88020 5.76040 8.39306 -0.035296 -0.017133 0.041735
0.96007 5.76040 7.02047 -0.015040 -0.035663 0.023194
2.95695 5.66853 13.86792 0.014211 0.050807 0.003572
0.96468 3.86724 11.11520 -0.011080 -0.018267 0.016237
2.88020 3.84027 9.74976 0.028937 -0.010073 -0.019232
0.96007 3.84027 5.64686 0.041511 0.004278 0.057093
3.94202 3.68909 14.59773 0.001558 0.004918 0.005169
0.97264 9.53260 12.60602 -0.019720 0.014837 -0.026563
2.88020 9.60067 8.39306 -0.014111 0.007756 0.066619
0.96007 9.60067 7.02047 -0.043266 0.051086 0.080856
2.98656 9.56932 13.86296 0.023476 0.012587 -0.001672
0.95125 7.62560 11.19548 -0.001570 0.015855 -0.013574
2.88020 7.68054 9.74976 -0.318044 -0.032683 0.079997
0.96007 7.68054 5.64686 0.019159 -0.009630 -0.117889
4.02479 7.60746 14.58897 -0.007431 -0.004327 -0.009657
0.97924 13.32241 12.48328 -0.006541 -0.004196 0.019216
2.88020 13.44094 8.39306 -0.148351 0.009171 0.027467
0.96007 13.44094 7.02047 -0.028328 0.073191 -0.093716
2.85671 13.51629 13.91080 -0.018420 0.003421 0.006449
0.95145 11.42259 11.13742 -0.003382 0.014385 -0.007610
2.88020 11.52081 9.74976 -0.054170 -0.124010 0.046428
0.96007 11.52081 5.64686 0.023506 -0.015741 0.028262
3.94242 11.56222 14.60185 -0.011751 -0.028668 0.008600
4.80038 1.80086 12.50093 -0.002974 -0.003913 -0.004564
6.72047 1.92013 8.39306 0.126380 0.013268 -0.000921
4.80034 1.92013 7.02047 0.026335 -0.016676 -0.010025
6.71465 1.95700 13.87200 0.016874 0.005016 -0.004559
4.79486 -0.01566 11.04846 0.009940 -0.003970 0.012233
6.72047 0.00000 9.74976 0.312230 -0.051935 0.022772
4.80034 0.00000 5.64686 0.009212 -0.010100 0.001649
7.68164 -0.05066 14.60666 0.017978 0.002291 0.010868
4.85513 5.72282 12.37846 0.009927 -0.015919 -0.000847
6.72047 5.76040 8.39306 0.048061 0.000763 0.026956
4.80034 5.76040 7.02047 -0.017926 -0.003372 -0.062766
6.62795 5.69601 13.93837 -0.004189 0.016664 -0.010169
4.79626 3.74487 11.11752 0.000376 0.018717 0.003589
6.72047 3.84027 9.74976 -0.051633 -0.060067 0.029208
4.80034 3.84027 5.64686 0.000336 0.020555 0.011447
6.16509 3.78199 15.28939 0.018319 0.015309 0.019295
4.85981 9.60105 12.36016 -0.011524 0.001415 0.002444
6.72047 9.60067 8.39306 0.018588 -0.014176 0.053066
4.80034 9.60067 7.02047 -0.018190 -0.000597 -0.024848
6.60449 9.57710 13.94518 -0.007127 -0.009312 -0.021171
4.80956 7.65958 11.06270 -0.011770 0.013803 0.000907
6.72047 7.68054 9.74976 0.395824 -0.001000 0.016919
4.80034 7.68054 5.64686 0.040805 -0.004886 0.088788
6.23107 7.63156 15.26874 -0.000669 0.006983 -0.000831
4.80063 13.52498 12.49504 -0.012875 0.011840 -0.005220
6.72047 13.44094 8.39306 0.143625 -0.014735 0.008525
4.80034 13.44094 7.02047 0.024528 0.013113 0.010550
6.70062 13.30968 13.87802 0.010190 0.012901 0.008357
4.79879 11.58528 11.12004 0.002595 -0.012584 -0.000074
6.72047 11.52081 9.74976 0.066201 -0.086333 0.089885
4.80034 11.52081 5.64686 -0.002467 -0.036133 -0.022993
6.15908 11.49067 15.30849 0.007315 0.003402 0.005822
8.65060 1.96969 12.48104 0.002122 -0.002235 0.020214
10.56074 1.92013 8.39306 -0.154952 0.000996 -0.044829
8.64061 1.92013 7.02047 -0.048419 0.012546 -0.113049
10.49613 1.70325 13.93392 -0.023095 -0.002442 0.014864
8.64116 -0.03860 11.18059 0.005844 0.009549 0.001028
10.56074 0.00000 9.74976 -0.476706 -0.005141 -0.041331
8.64061 0.00000 5.64686 0.015824 -0.005110 0.083701
9.89834 -0.09239 15.36329 -0.003980 0.003140 -0.002772
8.61598 5.70859 12.59904 -0.005733 0.013455 -0.025446
10.56074 5.76040 8.39306 0.055919 -0.035484 0.013526
8.64061 5.76040 7.02047 0.029391 -0.027184 0.027993
10.68832 5.62323 13.76925 -0.010852 0.007832 0.017970
8.64430 3.86314 11.11457 0.005019 0.030842 0.004591
10.56074 3.84027 9.74976 -0.099653 -0.120186 -0.061896
8.64061 3.84027 5.64686 0.011072 -0.020232 0.043432
11.59784 3.63682 14.61578 0.019534 0.033315 0.000352
8.60717 9.53603 12.63318 -0.006589 0.014865 -0.008519
10.56074 9.60067 8.39306 0.199814 -0.005598 0.059071
8.64061 9.60067 7.02047 0.005898 0.040149 0.084834
10.48937 9.46332 14.18724 0.001218 0.023437 0.003480
8.64167 7.63533 11.20396 0.001936 -0.003112 -0.002593
10.56074 7.68054 9.74976 -0.599034 0.019921 0.238243
8.64061 7.68054 5.64686 -0.016941 -0.012034 -0.096794
11.27971 7.45702 15.21801 0.015567 0.038194 -0.009900
8.64769 13.31249 12.49743 -0.004871 0.007169 -0.006529
10.56074 13.44094 8.39306 -0.171600 -0.001418 -0.079453
8.64061 13.44094 7.02047 -0.041233 0.084420 -0.097310
10.53416 13.47700 13.92551 -0.000137 0.020057 -0.004024
8.65468 11.41611 11.14469 -0.000744 -0.006816 -0.003667
10.56074 11.52081 9.74976 -0.513963 -0.011082 -0.183053
8.64061 11.52081 5.64686 0.021364 -0.005241 0.031117
11.25252 11.51921 15.16593 -0.007523 0.012771 0.000220
12.48166 1.78983 12.57510 -0.003513 0.027477 0.024263
14.40101 1.92013 8.39306 0.151114 0.037334 -0.063500
12.48088 1.92013 7.02047 0.044492 -0.026724 0.035766
14.41982 1.93741 13.91048 -0.026994 0.047024 0.017322
12.47875 0.10151 11.02535 -0.011333 -0.002647 -0.008115
14.40101 0.00000 9.74976 0.439262 0.033693 0.002722
12.48088 0.00000 5.64686 0.004590 -0.004473 -0.048523
0.06316 -0.03319 14.66914 0.039303 -0.006415 -0.009524
12.52548 5.48425 12.29570 0.016296 -0.074155 -0.010018
14.40101 5.76040 8.39306 -0.053640 -0.019561 0.005360
12.48088 5.76040 7.02047 -0.011894 0.015895 -0.017228
14.28017 5.51626 13.87385 0.005080 -0.002153 -0.033824
12.48036 3.58128 11.06813 0.006289 0.045705 0.046279
14.40101 3.84027 9.74976 0.097647 -0.203456 -0.056392
12.48088 3.84027 5.64686 -0.022859 0.012719 -0.021901
13.83690 3.71618 15.39727 -0.017978 0.038977 -0.022410
12.50906 8.10619 13.20588 0.017193 0.051506 0.052630
14.40101 9.60067 8.39306 -0.164902 -0.021810 0.063901
12.48088 9.60067 7.02047 -0.017923 -0.007058 -0.019144
14.51123 9.47558 14.21830 -0.019434 0.019332 -0.012549
12.48733 7.38592 11.00753 0.004783 0.043210 -0.033414
14.40101 7.68054 9.74976 0.574532 0.059977 0.149288
12.48088 7.68054 5.64686 0.039478 -0.007581 0.052079
13.74643 7.45141 15.18503 -0.016816 0.042010 -0.007649
12.46537 13.77307 12.55734 -0.027850 0.011150 -0.016396
14.40101 13.44094 8.39306 0.179607 -0.013715 -0.111535
12.48088 13.44094 7.02047 0.029885 0.004923 0.066727
14.40134 13.37856 13.86496 -0.005748 -0.023888 0.017750
12.48015 12.10002 10.88122 -0.000053 0.002405 -0.002029
14.40101 11.52081 9.74976 0.485345 0.046616 -0.207538
12.48088 11.52081 5.64686 0.015435 -0.028179 -0.050187
13.71575 11.50960 15.23702 0.010397 0.009912 0.006128
12.50901 10.71105 12.92026 0.012368 0.009488 -0.009918
-----------------------------------------------------------------------------------
total drift: 0.028237 0.008663 0.007505
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.8853265910 eV
energy without entropy= -640.8847703805 energy(sigma->0) = -640.88514119
d Force = 0.1323605E-02[-0.317E-04, 0.268E-02] d Energy = 0.1287463E-02 0.361E-04
d Force =-0.6574039E+00[-0.656E+00,-0.659E+00] d Ewald =-0.6574056E+00 0.175E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2503: real time 0.2503
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1955: real time 0.1955
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4427: real time 0.4475
LOOP+: cpu time 20.8218: real time 20.9569
----------------------------------------- Iteration 96( 1) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2177
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3454: real time 2.3588
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1160: real time 0.1234
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.7158: real time 2.7365
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1950914E-02 (-0.2753298E-01)
number of electron 525.9999902 magnetization
augmentation part -22.6665165 magnetization
free energy = -0.640887280188E+03 energy without entropy= -0.640886223878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6836: real time 2.6976
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1239
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0538: real time 3.0751
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.9013769E-03 (-0.9918350E-03)
number of electron 525.9999902 magnetization
augmentation part -22.6667528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9697
0.9697
free energy = -0.640888181565E+03 energy without entropy= -0.640887282523E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.8370: real time 2.8504
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1159: real time 0.1237
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.2074: real time 3.2285
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1004293E-04 (-0.4226592E-04)
number of electron 525.9999902 magnetization
augmentation part -22.6668228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2333
1.2333 1.2333
free energy = -0.640888171522E+03 energy without entropy= -0.640887165199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 4) ---------------------------------------
POTLOK: cpu time 0.2181: real time 0.2181
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6588: real time 2.6724
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1166: real time 0.1236
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0305: real time 3.0511
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.3596771E-04 (-0.2822239E-04)
number of electron 525.9999902 magnetization
augmentation part -22.6668047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
1.8784 1.1744 0.3725
free energy = -0.640888207490E+03 energy without entropy= -0.640887419557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 5) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3923: real time 2.4053
DOS: cpu time 0.0005: real time 0.0006
CHARGE: cpu time 0.1164: real time 0.1233
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 2.7636: real time 2.7834
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4229759E-04 (-0.2238049E-04)
number of electron 525.9999902 magnetization
augmentation part -22.6667824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
2.4269 1.0169 0.8746 0.2934
free energy = -0.640888165192E+03 energy without entropy= -0.640887263326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 6) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 1.9596: real time 1.9735
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 2.2066: real time 2.2203
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.6188202E-07 (-0.4472509E-05)
number of electron 525.9999902 magnetization
augmentation part -22.6667824 magnetization
free energy = -0.640888165254E+03 energy without entropy= -0.640887215039E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5396 2 -88.3008 3 -88.0089 4 -88.5890 5 -88.5916
6 -88.2877 7 -88.3816 8 -88.2890 9 -88.7843 10 -88.2947
11 -88.0081 12 -88.6809 13 -88.4025 14 -88.2957 15 -88.3623
16 -88.9652 17 -89.0151 18 -88.3027 19 -88.0315 20 -88.6951
21 -88.6549 22 -88.3565 23 -88.3115 24 -89.1374 25 -88.6246
26 -88.3155 27 -88.0172 28 -88.6087 29 -88.5491 30 -88.3599
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1170: real time 0.1251
FORLOC: cpu time 0.2396: real time 0.2396
FORNL : cpu time 0.4229: real time 0.4257
STRESS: cpu time 1.2809: real time 1.2847
FORCOR: cpu time 0.4583: real time 0.4582
FORHAR: cpu time 0.2788: real time 0.2787
MIXING: cpu time 0.0086: real time 0.0086
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
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Total -27.1783363 43.3620163 -6.8738628 0.6158808 2.3832874 -1.0086827
in kB -8.8457706 14.1130953 -2.2372456 0.2004516 0.7756918 -0.3282973
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
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-----------------------------------------------------------------------------------------------
0.152E+02 0.404E+01 -.659E+02 -.298E-12 0.568E-13 -.114E-12 -.152E+02 -.403E+01 0.661E+02 0.270E-03 -.143E-03 -.133E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97767 1.97565 12.49611 -0.017401 0.005137 0.024186
2.88020 1.92013 8.39306 -0.134601 -0.002211 -0.000890
0.96007 1.92013 7.02047 0.002956 -0.000350 -0.114746
2.85145 1.74451 13.92071 -0.001980 0.023917 -0.004299
0.96174 -0.02248 11.17271 -0.023440 0.018972 0.020731
2.88020 0.00000 9.74976 -0.353325 -0.042887 -0.076315
0.96007 0.00000 5.64686 0.028843 -0.010243 0.102150
2.30024 -0.05523 15.38831 0.013396 0.005820 -0.028709
0.93905 5.71346 12.59768 -0.016680 0.005018 -0.007603
2.88020 5.76040 8.39306 -0.036911 -0.016983 0.042579
0.96007 5.76040 7.02047 -0.015670 -0.036517 0.022403
2.95682 5.67244 13.86644 -0.005646 0.022316 -0.004783
0.96401 3.86553 11.11588 -0.006810 -0.009120 0.006366
2.88020 3.84027 9.74976 0.027937 -0.014347 -0.010738
0.96007 3.84027 5.64686 0.042053 0.004639 0.057403
3.94185 3.69189 14.59628 0.005295 0.012167 0.008621
0.97105 9.53577 12.60305 -0.010122 0.007185 -0.017190
2.88020 9.60067 8.39306 -0.014274 0.007344 0.066931
0.96007 9.60067 7.02047 -0.043416 0.051324 0.080196
2.98530 9.56947 13.86113 0.006677 0.005932 -0.007522
0.95142 7.62739 11.19381 -0.007376 0.012606 -0.006774
2.88020 7.68054 9.74976 -0.316111 -0.030330 0.072070
0.96007 7.68054 5.64686 0.019189 -0.009313 -0.117155
4.02322 7.60878 14.58841 0.007826 0.004654 -0.004240
0.97717 13.32580 12.48454 -0.000442 -0.005514 0.008774
2.88020 13.44094 8.39306 -0.147369 0.008407 0.027207
0.96007 13.44094 7.02047 -0.028057 0.074164 -0.093588
2.85352 13.51639 13.91302 -0.001525 -0.001879 0.002159
0.95120 11.42715 11.13731 -0.002138 0.005588 -0.008233
2.88020 11.52081 9.74976 -0.050213 -0.118752 0.049045
0.96007 11.52081 5.64686 0.023890 -0.015117 0.028825
3.93923 11.56025 14.60117 0.000305 -0.002031 0.012358
4.80017 1.79998 12.50225 -0.005598 0.003176 -0.003264
6.72047 1.92013 8.39306 0.126831 0.014329 -0.000569
4.80034 1.92013 7.02047 0.025913 -0.018332 -0.009565
6.71619 1.95814 13.87106 0.006313 0.000742 0.011266
4.79514 -0.01553 11.04914 0.002141 -0.005473 0.006681
6.72047 0.00000 9.74976 0.311550 -0.051347 0.025566
4.80034 0.00000 5.64686 0.009457 -0.009871 0.000803
7.68445 -0.04931 14.60844 0.004798 0.005529 0.002752
4.85538 5.72192 12.37782 0.006419 -0.000740 -0.003355
6.72047 5.76040 8.39306 0.047222 0.000901 0.026872
4.80034 5.76040 7.02047 -0.017794 -0.003650 -0.063206
6.62737 5.69647 13.93730 -0.000640 0.013868 -0.002904
4.79636 3.74424 11.11868 -0.002191 0.011871 -0.007974
6.72047 3.84027 9.74976 -0.052364 -0.059067 0.035051
4.80034 3.84027 5.64686 0.000995 0.020689 0.011528
6.16529 3.78289 15.28958 0.014842 0.013489 0.012655
4.85858 9.60119 12.35953 -0.006993 0.000072 0.000790
6.72047 9.60067 8.39306 0.018164 -0.014536 0.052972
4.80034 9.60067 7.02047 -0.018412 0.000468 -0.024709
6.60352 9.57651 13.94358 -0.003358 -0.000923 -0.015557
4.80917 7.65973 11.06244 -0.007272 0.006442 0.000651
6.72047 7.68054 9.74976 0.393855 -0.000398 0.018609
4.80034 7.68054 5.64686 0.040640 -0.004631 0.089020
6.23029 7.63181 15.26726 -0.003718 0.006466 0.002803
4.79901 13.52618 12.49678 -0.010571 0.003990 0.000715
6.72047 13.44094 8.39306 0.143455 -0.014989 0.008868
4.80034 13.44094 7.02047 0.024243 0.013625 0.011273
6.70185 13.31158 13.87775 0.000225 0.013277 0.009245
4.79878 11.58605 11.12122 0.000389 -0.007399 -0.007470
6.72047 11.52081 9.74976 0.057303 -0.084749 0.089433
4.80034 11.52081 5.64686 -0.001635 -0.035724 -0.023562
6.15722 11.49117 15.30549 0.005012 -0.000162 0.003272
8.65134 1.97136 12.48188 0.005856 -0.003976 0.005851
10.56074 1.92013 8.39306 -0.154800 0.001427 -0.043701
8.64061 1.92013 7.02047 -0.048224 0.010594 -0.111724
10.49617 1.70525 13.93494 -0.007379 0.011813 0.019550
8.64106 -0.03786 11.18078 0.007475 0.013512 0.001722
10.56074 0.00000 9.74976 -0.479072 -0.002722 -0.041287
8.64061 0.00000 5.64686 0.015548 -0.004923 0.082073
9.90027 -0.09180 15.36456 0.002336 0.008775 -0.005133
8.61607 5.70963 12.59948 -0.003486 0.011652 -0.015468
10.56074 5.76040 8.39306 0.055997 -0.035157 0.012782
8.64061 5.76040 7.02047 0.029519 -0.028725 0.027579
10.68816 5.62633 13.77138 -0.005640 0.013763 0.012059
8.64453 3.86538 11.11490 0.004667 0.015630 0.001996
10.56074 3.84027 9.74976 -0.095615 -0.117794 -0.058027
8.64061 3.84027 5.64686 0.011121 -0.019794 0.043407
11.60023 3.64085 14.61571 0.001697 0.013868 0.002420
8.60675 9.53655 12.63243 -0.006215 0.015322 -0.005223
10.56074 9.60067 8.39306 0.199017 -0.006540 0.058209
8.64061 9.60067 7.02047 0.006097 0.041563 0.083979
10.48906 9.46869 14.18731 0.005158 0.020377 -0.002850
8.64129 7.63484 11.20486 0.008728 0.007251 -0.014220
10.56074 7.68054 9.74976 -0.607799 0.022048 0.235817
8.64061 7.68054 5.64686 -0.017080 -0.011702 -0.095875
11.28130 7.46325 15.21701 0.004412 0.026446 -0.006716
8.64752 13.31205 12.49588 -0.007146 0.014430 -0.003026
10.56074 13.44094 8.39306 -0.172463 -0.001989 -0.079764
8.64061 13.44094 7.02047 -0.041490 0.085454 -0.097030
10.53343 13.47929 13.92361 -0.001118 0.019630 0.003213
8.65414 11.41594 11.14379 0.004910 -0.007844 -0.002338
10.56074 11.52081 9.74976 -0.516797 -0.012126 -0.187078
8.64061 11.52081 5.64686 0.021190 -0.004654 0.031555
11.25374 11.52329 15.16490 -0.007985 0.010990 -0.001138
12.48202 1.79340 12.57558 -0.016120 0.006022 0.016469
14.40101 1.92013 8.39306 0.148895 0.037796 -0.063043
12.48088 1.92013 7.02047 0.044340 -0.027147 0.036010
14.41780 1.93823 13.91346 -0.014242 0.039608 0.027017
12.47828 0.10323 11.02552 -0.003289 0.018927 -0.005949
14.40101 0.00000 9.74976 0.429331 0.034890 -0.000230
12.48088 0.00000 5.64686 0.004664 -0.004477 -0.049260
0.06206 -0.03256 14.67697 0.017518 0.007415 -0.031731
12.52552 5.48409 12.29666 0.005020 -0.004818 -0.003972
14.40101 5.76040 8.39306 -0.052484 -0.018823 0.004884
12.48088 5.76040 7.02047 -0.011711 0.014281 -0.018005
14.28059 5.52027 13.87220 0.004444 0.002761 -0.017594
12.48099 3.58507 11.06923 -0.000463 0.011582 0.024316
14.40101 3.84027 9.74976 0.098558 -0.202118 -0.057984
12.48088 3.84027 5.64686 -0.022882 0.012552 -0.021506
13.83835 3.72081 15.39723 -0.016752 0.036498 -0.023309
12.50929 8.11307 13.20658 0.016895 0.029518 0.005493
14.40101 9.60067 8.39306 -0.164327 -0.023304 0.062899
12.48088 9.60067 7.02047 -0.018096 -0.006140 -0.019858
14.51193 9.48019 14.21765 -0.017870 0.014153 -0.017926
12.48723 7.38768 11.00605 0.006602 0.027228 0.020578
14.40101 7.68054 9.74976 0.575468 0.063653 0.138299
12.48088 7.68054 5.64686 0.039658 -0.007580 0.052904
13.74647 7.45728 15.18427 -0.006256 0.020946 -0.010192
12.46407 13.77548 12.55649 -0.018791 0.008596 -0.012164
14.40101 13.44094 8.39306 0.179689 -0.013659 -0.113175
12.48088 13.44094 7.02047 0.029854 0.005841 0.067037
14.40022 13.38150 13.86532 -0.009529 -0.017088 0.018872
12.48041 12.10353 10.87833 -0.004696 0.005189 0.006722
14.40101 11.52081 9.74976 0.489652 0.049341 -0.215104
12.48088 11.52081 5.64686 0.015048 -0.027906 -0.050022
13.71673 11.51262 15.23614 0.005435 0.013094 0.010248
12.51076 10.71593 12.91824 0.000940 0.010030 -0.000248
-----------------------------------------------------------------------------------
total drift: 0.029135 0.012483 0.015316
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.8881652541 eV
energy without entropy= -640.8872150385 energy(sigma->0) = -640.88784852
d Force = 0.2847251E-02[ 0.189E-02, 0.380E-02] d Energy = 0.2838663E-02 0.859E-05
d Force =-0.2057009E+01[-0.206E+01,-0.206E+01] d Ewald =-0.2057008E+01-0.560E-06
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2495: real time 0.2494
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002839 1 .order -0.002847 -0.003803 -0.001892
(g-gl).g = 0.309E-02 g.g = 0.308E-02 gl.gl = 0.333E-02
g(Force) = 0.308E-02 g(Stress)= 0.000E+00 ortho =-0.215E-04
gamma = 0.92759
trial = 1.24061
opt step = 2.46908 (harmonic = 2.46908) maximal distance =0.01558640
next E = -640.889111 (d E = -0.00378)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1955: real time 0.1955
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4482: real time 0.4537
LOOP+: cpu time 20.7353: real time 20.8724
----------------------------------------- Iteration 97( 1) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3143: real time 2.3283
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1163: real time 0.1231
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.6845: real time 2.7053
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2795357E-04 (-0.2698216E-01)
number of electron 525.9999892 magnetization
augmentation part -22.6663335 magnetization
free energy = -0.640888193146E+03 energy without entropy= -0.640886636398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6750: real time 2.6884
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1165: real time 0.1238
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0451: real time 3.0658
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.8910669E-03 (-0.9745527E-03)
number of electron 525.9999892 magnetization
augmentation part -22.6665560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9834
0.9834
free energy = -0.640889084213E+03 energy without entropy= -0.640887741320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.8182: real time 2.8319
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1167: real time 0.1252
MIXING: cpu time 0.0073: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.1893: real time 3.2115
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.7303388E-05 (-0.4199993E-04)
number of electron 525.9999892 magnetization
augmentation part -22.6666302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2354
1.2354 1.2354
free energy = -0.640889076909E+03 energy without entropy= -0.640887542293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 4) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.5131: real time 2.5265
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1229
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 2.8838: real time 2.9039
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3488877E-04 (-0.2950335E-04)
number of electron 525.9999892 magnetization
augmentation part -22.6666218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
1.8952 1.1650 0.3894
free energy = -0.640889111798E+03 energy without entropy= -0.640887977807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 5) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.3016: real time 2.3154
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1230
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 2.6729: real time 2.6936
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.4073740E-04 (-0.2491463E-04)
number of electron 525.9999892 magnetization
augmentation part -22.6665863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
2.4631 0.9602 0.9602 0.2900
free energy = -0.640889071061E+03 energy without entropy= -0.640887701995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 6) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2175
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 1.8878: real time 1.9014
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 2.1348: real time 2.1483
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.6629271E-06 (-0.3768956E-05)
number of electron 525.9999892 magnetization
augmentation part -22.6665863 magnetization
free energy = -0.640889070398E+03 energy without entropy= -0.640887577531E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5391 2 -88.3001 3 -88.0089 4 -88.5909 5 -88.5898
6 -88.2877 7 -88.3811 8 -88.2902 9 -88.7834 10 -88.2955
11 -88.0083 12 -88.6798 13 -88.4015 14 -88.2963 15 -88.3626
16 -88.9665 17 -89.0157 18 -88.3029 19 -88.0317 20 -88.6950
21 -88.6542 22 -88.3559 23 -88.3121 24 -89.1366 25 -88.6227
26 -88.3149 27 -88.0168 28 -88.6108 29 -88.5485 30 -88.3599
31 -88.3636 32 -88.9993 33 -88.4943 34 -88.2732 35 -88.0322
36 -88.4744 37 -88.1609 38 -88.3143 39 -88.3289 40 -88.9366
41 -88.4643 42 -88.2937 43 -88.0301 44 -88.4941 45 -88.3777
46 -88.2878 47 -88.3467 48 -88.1642 49 -88.4459 50 -88.2905
51 -88.0326 52 -88.5145 53 -88.2224 54 -88.3060 55 -88.4116
56 -88.1094 57 -88.4913 58 -88.2863 59 -88.0413 60 -88.4948
61 -88.3867 62 -88.3386 63 -88.3636 64 -88.1765 65 -88.4987
66 -88.3024 67 -87.9920 68 -88.6084 69 -88.5725 70 -88.3343
71 -88.3569 72 -88.1964 73 -88.6678 74 -88.3354 75 -88.0109
76 -88.7444 77 -88.3629 78 -88.3291 79 -88.3484 80 -89.0108
81 -88.8526 82 -88.3887 83 -88.0406 84 -89.4587 85 -88.5847
86 -88.4631 87 -88.3266 88 -89.0729 89 -88.5460 90 -88.3382
91 -88.0082 92 -88.7135 93 -88.4744 94 -88.4589 95 -88.3763
96 -88.9789 97 -88.4905 98 -88.2900 99 -88.0267 100 -88.5380
101 -88.2298 102 -88.3502 103 -88.3288 104 -89.0121 105 -88.3062
106 -88.3539 107 -88.0263 108 -88.7197 109 -88.3272 110 -88.3265
111 -88.3558 112 -88.2140 113 -89.3572 114 -88.3936 115 -88.0355
116 -89.4740 117 -88.5303 118 -88.4467 119 -88.3854 120 -89.0009
121 -88.6188 122 -88.3251 123 -88.0423 124 -88.7802 125 -88.8329
126 -88.4737 127 -88.3408 128 -89.0412 129-106.5675
E-fermi : 0.6258 XC(G=0): -5.7647 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0514 2.00000
2 -21.0287 2.00000
3 -21.0216 2.00000
4 -20.9926 2.00000
5 -20.9853 2.00000
6 -11.7400 2.00000
7 -11.0421 2.00000
8 -10.8843 2.00000
9 -10.7628 2.00000
10 -10.4975 2.00000
11 -10.4803 2.00000
12 -10.3938 2.00000
13 -10.3104 2.00000
14 -10.0450 2.00000
15 -10.0282 2.00000
16 -9.9988 2.00000
17 -9.9440 2.00000
18 -9.8862 2.00000
19 -9.7550 2.00000
20 -9.5790 2.00000
21 -9.5637 2.00000
22 -9.4011 2.00000
23 -9.3752 2.00000
24 -9.3479 2.00000
25 -9.3057 2.00000
26 -9.2187 2.00000
27 -9.1871 2.00000
28 -9.0122 2.00000
29 -8.9977 2.00000
30 -8.9890 2.00000
31 -8.9231 2.00000
32 -8.8940 2.00000
33 -8.8482 2.00000
34 -8.8099 2.00000
35 -8.7805 2.00000
36 -8.7129 2.00000
37 -8.6505 2.00000
38 -8.6432 2.00000
39 -8.5908 2.00000
40 -8.5294 2.00000
41 -8.4776 2.00000
42 -8.4434 2.00000
43 -8.4416 2.00000
44 -8.4328 2.00000
45 -8.3670 2.00000
46 -8.3361 2.00000
47 -8.2805 2.00000
48 -8.2371 2.00000
49 -8.2242 2.00000
50 -8.2173 2.00000
51 -8.1453 2.00000
52 -8.0892 2.00000
53 -7.9139 2.00000
54 -7.8923 2.00000
55 -7.8198 2.00000
56 -7.8118 2.00000
57 -7.7342 2.00000
58 -7.7006 2.00000
59 -7.5751 2.00000
60 -7.4799 2.00000
61 -7.3221 2.00000
62 -7.2958 2.00000
63 -7.2368 2.00000
64 -7.2060 2.00000
65 -7.1108 2.00000
66 -7.0801 2.00000
67 -7.0305 2.00000
68 -6.9739 2.00000
69 -6.8520 2.00000
70 -6.8001 2.00000
71 -6.6335 2.00000
72 -6.6167 2.00000
73 -6.5922 2.00000
74 -6.4884 2.00000
75 -6.3886 2.00000
76 -6.2889 2.00000
77 -6.2787 2.00000
78 -6.2145 2.00000
79 -6.1735 2.00000
80 -6.1504 2.00000
81 -6.1313 2.00000
82 -6.0280 2.00000
83 -5.9250 2.00000
84 -5.8948 2.00000
85 -5.8659 2.00000
86 -5.7696 2.00000
87 -5.7464 2.00000
88 -5.7256 2.00000
89 -5.7190 2.00000
90 -5.6998 2.00000
91 -5.6799 2.00000
92 -5.6578 2.00000
93 -5.6131 2.00000
94 -5.5717 2.00000
95 -5.5534 2.00000
96 -5.5341 2.00000
97 -5.5107 2.00000
98 -5.4550 2.00000
99 -5.3835 2.00000
100 -5.2826 2.00000
101 -5.2566 2.00000
102 -5.2525 2.00000
103 -5.2358 2.00000
104 -5.0872 2.00000
105 -4.9895 2.00000
106 -4.9160 2.00000
107 -4.7815 2.00000
108 -4.6215 2.00000
109 -4.5450 2.00000
110 -4.5006 2.00000
111 -4.4903 2.00000
112 -4.3834 2.00000
113 -4.3803 2.00000
114 -4.3311 2.00000
115 -4.3149 2.00000
116 -4.2599 2.00000
117 -4.2257 2.00000
118 -4.1775 2.00000
119 -4.0340 2.00000
120 -4.0000 2.00000
121 -3.9091 2.00000
122 -3.8496 2.00000
123 -3.8066 2.00000
124 -3.6901 2.00000
125 -3.5349 2.00000
126 -3.4669 2.00000
127 -3.4569 2.00000
128 -3.3655 2.00000
129 -3.2796 2.00000
130 -3.2498 2.00000
131 -3.2323 2.00000
132 -3.2173 2.00000
133 -3.1704 2.00000
134 -3.1577 2.00000
135 -3.1337 2.00000
136 -3.1210 2.00000
137 -3.0730 2.00000
138 -3.0288 2.00000
139 -3.0127 2.00000
140 -2.9870 2.00000
141 -2.9851 2.00000
142 -2.9487 2.00000
143 -2.9429 2.00000
144 -2.9274 2.00000
145 -2.8824 2.00000
146 -2.8467 2.00000
147 -2.7943 2.00000
148 -2.7687 2.00000
149 -2.7378 2.00000
150 -2.6872 2.00000
151 -2.6682 2.00000
152 -2.6515 2.00000
153 -2.6259 2.00000
154 -2.6128 2.00000
155 -2.6089 2.00000
156 -2.5975 2.00000
157 -2.5535 2.00000
158 -2.5341 2.00000
159 -2.4446 2.00000
160 -2.4315 2.00000
161 -2.4179 2.00000
162 -2.3896 2.00000
163 -2.3818 2.00000
164 -2.3455 2.00000
165 -2.3375 2.00000
166 -2.2861 2.00000
167 -2.2673 2.00000
168 -2.2310 2.00000
169 -2.2037 2.00000
170 -2.1975 2.00000
171 -2.1674 2.00000
172 -2.1368 2.00000
173 -2.0976 2.00000
174 -2.0791 2.00000
175 -2.0621 2.00000
176 -2.0533 2.00000
177 -2.0084 2.00000
178 -1.9831 2.00000
179 -1.9537 2.00000
180 -1.9347 2.00000
181 -1.8815 2.00000
182 -1.8546 2.00000
183 -1.8205 2.00000
184 -1.7967 2.00000
185 -1.6958 2.00000
186 -1.6783 2.00000
187 -1.6451 2.00000
188 -1.6064 2.00000
189 -1.5858 2.00000
190 -1.5680 2.00000
191 -1.5543 2.00000
192 -1.5375 2.00000
193 -1.5216 2.00000
194 -1.5122 2.00000
195 -1.4665 2.00000
196 -1.4276 2.00000
197 -1.4044 2.00000
198 -1.3926 2.00000
199 -1.3712 2.00000
200 -1.3496 2.00000
201 -1.3307 2.00000
202 -1.2903 2.00000
203 -1.2670 2.00000
204 -1.2410 2.00000
205 -1.2192 2.00000
206 -1.2119 2.00000
207 -1.1450 2.00000
208 -1.1330 2.00000
209 -1.0759 2.00000
210 -1.0540 2.00000
211 -1.0168 2.00000
212 -0.9999 2.00000
213 -0.9449 2.00000
214 -0.9134 2.00000
215 -0.8974 2.00000
216 -0.8742 2.00000
217 -0.8262 2.00000
218 -0.8071 2.00000
219 -0.7562 2.00000
220 -0.7494 2.00000
221 -0.7174 2.00000
222 -0.6698 2.00000
223 -0.5970 2.00000
224 -0.5581 2.00000
225 -0.5469 2.00000
226 -0.5228 2.00000
227 -0.4406 2.00000
228 -0.4384 2.00000
229 -0.4116 2.00000
230 -0.2762 2.00000
231 -0.2359 2.00000
232 -0.2086 2.00000
233 -0.2010 2.00000
234 -0.1742 2.00000
235 -0.1382 2.00000
236 -0.1170 2.00000
237 -0.0551 2.00002
238 -0.0139 2.00006
239 -0.0137 2.00006
240 0.0374 2.00026
241 0.0535 2.00040
242 0.0648 2.00053
243 0.1110 2.00165
244 0.1254 2.00229
245 0.1486 2.00380
246 0.1771 2.00674
247 0.1879 2.00828
248 0.2151 2.01341
249 0.3591 2.06779
250 0.3640 2.06898
251 0.3756 2.07071
252 0.3947 2.06928
253 0.4126 2.06139
254 0.4268 2.04918
255 0.4806 1.93726
256 0.4869 1.91568
257 0.4918 1.89778
258 0.4979 1.87398
259 0.5075 1.83209
260 0.5287 1.72372
261 0.5467 1.61501
262 0.5485 1.60322
263 0.5548 1.56087
264 0.5670 1.47437
265 0.7299 0.23745
266 0.7899 0.00969
267 0.8766 -0.07066
268 0.9745 -0.03338
269 1.1485 -0.00137
270 1.1883 -0.00051
271 1.3032 -0.00002
272 1.3245 -0.00001
273 1.3537 -0.00000
274 1.3669 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.560 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002
26.560 37.066 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
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total augmentation occupancy for first ion, spin component: 1
5.854 -2.253 -0.025 0.026 0.016 0.014 -0.018 -0.005
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1162: real time 0.1247
FORLOC: cpu time 0.2396: real time 0.2396
FORNL : cpu time 0.4184: real time 0.4213
STRESS: cpu time 1.2812: real time 1.2858
FORCOR: cpu time 0.4574: real time 0.4573
FORHAR: cpu time 0.2789: real time 0.2789
MIXING: cpu time 0.0085: real time 0.0085
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37496.59041 38823.17923-47995.70733 -9.13589 -119.08296 86.80010
Hartree 41098.28501 41728.86217-39886.90668 -7.37988 -68.71391 21.00443
E(xc) -1670.14520 -1671.58024 -1670.46273 -0.02044 -0.08388 -0.46547
Local -85145.16273-87194.86407 81331.89470 16.64292 188.27055 -117.97346
n-local 5045.90991 5147.40617 5020.01622 0.10013 -4.35011 16.64343
augment -575.49993 -593.69236 -577.66739 -0.00357 0.88717 -1.75627
Kinetic 3599.24954 3680.47050 3648.28652 0.43300 5.35329 -5.25251
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.1212175 43.4331738 -6.8949226 0.6362566 2.2801386 -0.9997451
in kB -8.8271801 14.1362550 -2.2441000 0.2070833 0.7421198 -0.3253884
external PRESSURE = 1.0216583 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.258E+02 -.288E+02 -.251E+03 -.266E+02 0.300E+02 0.250E+03 0.813E+00 -.121E+01 0.705E+00 0.370E-03 -.636E-03 -.192E-02
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0.222E+02 0.522E+01 0.799E+02 -.227E+02 -.479E+01 -.808E+02 -.597E-01 -.445E+00 0.732E+00 -.931E-03 -.230E-03 -.389E-02
0.256E+01 0.835E-01 0.317E+03 -.261E+01 -.633E-02 -.319E+03 0.731E-01 -.815E-01 0.182E+01 -.811E-03 -.812E-04 0.111E-03
0.615E+02 -.320E+02 -.382E+03 -.626E+02 0.324E+02 0.383E+03 0.110E+01 -.414E+00 -.407E+00 -.235E-03 -.173E-03 -.998E-03
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-.794E+01 -.449E+01 -.246E+03 0.810E+01 0.452E+01 0.245E+03 -.169E+00 0.974E-02 0.279E+00 -.421E-03 0.142E-02 -.253E-04
-.746E+00 -.182E+02 -.214E+02 0.712E+00 0.185E+02 0.228E+02 0.394E-01 -.300E+00 -.135E+01 -.985E-03 -.281E-02 -.243E-02
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0.798E+01 -.846E+01 -.303E+03 -.668E+01 0.896E+01 0.302E+03 -.131E+01 -.472E+00 0.832E+00 0.289E-03 -.119E-02 0.320E-02
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0.139E+00 0.124E+02 -.246E+02 -.119E+00 -.105E+02 0.255E+02 -.276E-01 -.192E+01 -.856E+00 0.360E-04 0.176E-02 -.149E-02
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-.291E+02 0.797E+01 -.335E+03 0.299E+02 -.743E+01 0.337E+03 -.817E+00 -.511E+00 -.235E+01 -.391E-04 0.867E-04 0.868E-03
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0.114E+01 0.892E+01 0.265E+01 -.875E+00 -.111E+02 -.272E+01 -.261E+00 0.222E+01 0.149E+00 0.573E-04 0.202E-02 -.499E-02
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0.350E-01 0.153E+01 0.318E+03 0.719E-01 -.154E+01 -.320E+03 -.679E-01 0.837E-02 0.179E+01 0.901E-03 0.275E-02 -.362E-03
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0.406E+00 -.637E+02 -.145E+03 -.549E+00 0.652E+02 0.144E+03 0.135E+00 -.144E+01 0.139E+01 -.119E-02 -.131E-02 -.240E-02
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0.107E+01 -.423E+02 0.574E+02 -.109E+01 0.423E+02 -.577E+02 0.133E-01 0.149E-01 0.250E+00 -.237E-03 -.274E-03 -.381E-02
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-.597E-01 0.222E+00 0.320E+03 0.722E-01 -.197E+00 -.322E+03 0.187E-02 -.515E-01 0.217E+01 0.628E-03 -.175E-02 -.782E-03
-.635E+02 -.330E+02 -.386E+03 0.643E+02 0.327E+02 0.387E+03 -.862E+00 0.273E+00 -.119E+01 0.400E-03 0.913E-04 -.819E-03
-.476E+01 0.790E+01 -.476E+03 0.467E+01 -.543E+01 0.468E+03 0.754E-01 -.246E+01 0.748E+01 0.187E-02 -.151E-02 -.439E-02
-----------------------------------------------------------------------------------------------
0.153E+02 0.396E+01 -.659E+02 0.156E-12 -.817E-13 0.455E-12 -.152E+02 -.396E+01 0.662E+02 0.360E-03 0.524E-02 -.288E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97431 1.97588 12.49842 -0.001046 -0.005156 0.020759
2.88020 1.92013 8.39306 -0.133294 -0.001918 -0.001263
0.96007 1.92013 7.02047 0.002821 -0.000533 -0.114785
2.85010 1.74752 13.92221 -0.005502 0.012934 -0.009283
0.96136 -0.02096 11.17117 -0.021676 0.022154 0.039689
2.88020 0.00000 9.74976 -0.347447 -0.040639 -0.074976
0.96007 0.00000 5.64686 0.028774 -0.009683 0.102360
2.29863 -0.05424 15.38912 0.029393 0.013306 -0.022560
0.93768 5.71401 12.59441 0.002056 0.015219 0.006287
2.88020 5.76040 8.39306 -0.037895 -0.016822 0.043755
0.96007 5.76040 7.02047 -0.015973 -0.036830 0.022199
2.95669 5.67631 13.86497 -0.025671 -0.007146 -0.013547
0.96334 3.86384 11.11655 -0.002628 -0.000073 -0.004274
2.88020 3.84027 9.74976 0.026898 -0.018278 -0.002308
0.96007 3.84027 5.64686 0.042783 0.005384 0.057688
3.94168 3.69465 14.59485 0.008867 0.019863 0.011708
0.96947 9.53890 12.60011 -0.000434 -0.000507 -0.007268
2.88020 9.60067 8.39306 -0.014289 0.007339 0.067449
0.96007 9.60067 7.02047 -0.043340 0.051094 0.080008
2.98407 9.56961 13.85932 -0.010623 -0.001114 -0.013858
0.95158 7.62917 11.19216 -0.012882 0.009618 -0.000378
2.88020 7.68054 9.74976 -0.314294 -0.028121 0.064308
0.96007 7.68054 5.64686 0.018918 -0.008988 -0.117236
4.02166 7.61010 14.58784 0.023440 0.014358 0.001125
0.97512 13.32916 12.48580 0.005065 -0.006930 -0.001216
2.88020 13.44094 8.39306 -0.146531 0.008579 0.026601
0.96007 13.44094 7.02047 -0.027633 0.073368 -0.094484
2.85035 13.51649 13.91522 0.014192 -0.007743 -0.001541
0.95095 11.43166 11.13720 -0.000706 -0.002564 -0.008722
2.88020 11.52081 9.74976 -0.046269 -0.113759 0.051648
0.96007 11.52081 5.64686 0.024235 -0.014767 0.029427
3.93607 11.55830 14.60050 0.011954 0.025329 0.016015
4.79996 1.79911 12.50355 -0.008023 0.009775 -0.001479
6.72047 1.92013 8.39306 0.126903 0.014188 -0.000508
4.80034 1.92013 7.02047 0.025576 -0.016652 -0.009719
6.71771 1.95927 13.87013 -0.004064 -0.003408 0.026775
4.79541 -0.01540 11.04982 -0.005647 -0.006599 0.000449
6.72047 0.00000 9.74976 0.311067 -0.050580 0.027970
4.80034 0.00000 5.64686 0.009612 -0.009480 0.001618
7.68724 -0.04798 14.61019 -0.008489 0.008389 -0.005940
4.85562 5.72104 12.37718 0.002829 0.014514 -0.006019
6.72047 5.76040 8.39306 0.046225 0.000732 0.027253
4.80034 5.76040 7.02047 -0.017490 -0.004102 -0.062226
6.62680 5.69694 13.93624 0.002925 0.010967 0.003955
4.79645 3.74362 11.11982 -0.005112 0.004390 -0.019985
6.72047 3.84027 9.74976 -0.052971 -0.057534 0.040791
4.80034 3.84027 5.64686 0.001863 0.021095 0.010829
6.16549 3.78378 15.28977 0.011564 0.011812 0.006303
4.85735 9.60133 12.35891 -0.003053 -0.001370 -0.000780
6.72047 9.60067 8.39306 0.017875 -0.014049 0.053208
4.80034 9.60067 7.02047 -0.018406 0.000428 -0.023853
6.60256 9.57593 13.94199 -0.000032 0.007669 -0.010279
4.80878 7.65988 11.06218 -0.002622 -0.000871 0.000660
6.72047 7.68054 9.74976 0.391890 0.000033 0.020434
4.80034 7.68054 5.64686 0.040239 -0.004502 0.087953
6.22951 7.63206 15.26578 -0.007436 0.006367 0.005986
4.79742 13.52736 12.49851 -0.007966 -0.003914 0.006570
6.72047 13.44094 8.39306 0.143237 -0.014349 0.008721
4.80034 13.44094 7.02047 0.024028 0.012449 0.010669
6.70306 13.31347 13.87748 -0.009441 0.012365 0.009822
4.79877 11.58682 11.12239 -0.001496 -0.002079 -0.014709
6.72047 11.52081 9.74976 0.048574 -0.083722 0.088826
4.80034 11.52081 5.64686 -0.000719 -0.035547 -0.023861
6.15537 11.49167 15.30253 0.002961 -0.003637 0.001278
8.65207 1.97301 12.48271 0.009399 -0.003817 -0.008778
10.56074 1.92013 8.39306 -0.154947 0.001143 -0.043018
8.64061 1.92013 7.02047 -0.047983 0.011339 -0.111428
10.49621 1.70723 13.93594 0.008279 0.025493 0.023566
8.64097 -0.03713 11.18097 0.009044 0.016838 0.001936
10.56074 0.00000 9.74976 -0.481281 -0.000359 -0.041612
8.64061 0.00000 5.64686 0.015073 -0.004604 0.082439
9.90218 -0.09122 15.36582 0.008753 0.014116 -0.007379
8.61617 5.71067 12.59992 -0.001301 0.009953 -0.005342
10.56074 5.76040 8.39306 0.055709 -0.035218 0.012324
8.64061 5.76040 7.02047 0.029318 -0.029195 0.028186
10.68801 5.62939 13.77349 -0.000805 0.019964 0.005915
8.64475 3.86759 11.11522 0.004241 0.000282 -0.000622
10.56074 3.84027 9.74976 -0.091512 -0.115066 -0.054071
8.64061 3.84027 5.64686 0.010883 -0.018839 0.043132
11.60259 3.64485 14.61563 -0.016289 -0.005366 0.004171
8.60633 9.53707 12.63169 -0.005436 0.015504 -0.001818
10.56074 9.60067 8.39306 0.198147 -0.006895 0.057663
8.64061 9.60067 7.02047 0.006099 0.041670 0.083949
10.48876 9.47400 14.18737 0.009504 0.018337 -0.008313
8.64091 7.63435 11.20575 0.014858 0.017830 -0.025366
10.56074 7.68054 9.74976 -0.616514 0.024144 0.233305
8.64061 7.68054 5.64686 -0.016624 -0.011389 -0.096424
11.28288 7.46942 15.21603 -0.008449 0.013821 -0.002615
8.64735 13.31162 12.49434 -0.009306 0.020488 0.000440
10.56074 13.44094 8.39306 -0.173218 -0.001739 -0.080415
8.64061 13.44094 7.02047 -0.041584 0.084293 -0.097976
10.53270 13.48156 13.92172 -0.002628 0.018407 0.010522
8.65359 11.41577 11.14289 0.010856 -0.008177 -0.001010
10.56074 11.52081 9.74976 -0.519628 -0.013469 -0.191066
8.64061 11.52081 5.64686 0.020816 -0.004511 0.032038
11.25495 11.52733 15.16387 -0.008879 0.009473 -0.002235
12.48237 1.79694 12.57605 -0.027926 -0.013884 0.008500
14.40101 1.92013 8.39306 0.147088 0.037689 -0.062962
12.48088 1.92013 7.02047 0.044007 -0.026888 0.034995
14.41581 1.93905 13.91641 -0.001958 0.033037 0.037131
12.47781 0.10493 11.02569 0.004753 0.040528 -0.004044
14.40101 0.00000 9.74976 0.419189 0.036110 -0.003478
12.48088 0.00000 5.64686 0.005137 -0.004481 -0.048306
0.06098 -0.03195 14.68473 -0.004295 0.022026 -0.054734
12.52556 5.48393 12.29761 -0.006305 0.064905 0.002937
14.40101 5.76040 8.39306 -0.051260 -0.018468 0.004728
12.48088 5.76040 7.02047 -0.011480 0.014832 -0.018210
14.28100 5.52425 13.87057 0.003974 0.007001 -0.001218
12.48161 3.58882 11.07032 -0.007634 -0.024132 0.001686
14.40101 3.84027 9.74976 0.099395 -0.200417 -0.059406
12.48088 3.84027 5.64686 -0.022918 0.012787 -0.020683
13.83978 3.72541 15.39719 -0.014437 0.034743 -0.024050
12.50952 8.11987 13.20727 0.016404 0.006975 -0.041694
14.40101 9.60067 8.39306 -0.163869 -0.024302 0.062159
12.48088 9.60067 7.02047 -0.018204 -0.006683 -0.019917
14.51263 9.48476 14.21700 -0.015686 0.009454 -0.023393
12.48713 7.38941 11.00459 0.008508 0.010900 0.074458
14.40101 7.68054 9.74976 0.576567 0.067319 0.127263
12.48088 7.68054 5.64686 0.039623 -0.007586 0.052637
13.74651 7.46309 15.18353 0.003748 0.000093 -0.010875
12.46278 13.77786 12.55564 -0.009540 0.005871 -0.007941
14.40101 13.44094 8.39306 0.179932 -0.012922 -0.115196
12.48088 13.44094 7.02047 0.029624 0.005748 0.066285
14.39911 13.38440 13.86567 -0.013216 -0.009720 0.019656
12.48066 12.10700 10.87547 -0.009269 0.008037 0.015325
14.40101 11.52081 9.74976 0.493995 0.051761 -0.222509
12.48088 11.52081 5.64686 0.014763 -0.027991 -0.049537
13.71771 11.51562 15.23526 -0.000154 0.015053 0.015163
12.51250 10.72077 12.91625 -0.008810 0.008404 0.011096
-----------------------------------------------------------------------------------
total drift: 0.027218 0.009995 0.014535
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.8890703978 eV
energy without entropy= -640.8875775310 energy(sigma->0) = -640.88857278
d Force = 0.9188280E-03[-0.358E-04, 0.187E-02] d Energy = 0.9051436E-03 0.137E-04
d Force =-0.2034804E+01[-0.203E+01,-0.204E+01] d Ewald =-0.2034804E+01-0.302E-06
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2502: real time 0.2502
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1948: real time 0.1947
FEWALD: cpu time 0.0143: real time 0.0143
ORTHCH: cpu time 0.4422: real time 0.4482
LOOP+: cpu time 20.3564: real time 20.4960
----------------------------------------- Iteration 98( 1) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.2965: real time 2.3096
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1161: real time 0.1234
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6669: real time 2.6871
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1554146E-02 (-0.2498905E-01)
number of electron 525.9999885 magnetization
augmentation part -22.6660771 magnetization
free energy = -0.640890625207E+03 energy without entropy= -0.640889516774E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 2) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2174
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6754: real time 2.6891
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1165: real time 0.1238
MIXING: cpu time 0.0068: real time 0.0068
--------------------------------------------
LOOP: cpu time 3.0457: real time 3.0666
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.8405487E-03 (-0.9278464E-03)
number of electron 525.9999885 magnetization
augmentation part -22.6664211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9830
0.9830
free energy = -0.640891465756E+03 energy without entropy= -0.640890160590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 3) ---------------------------------------
POTLOK: cpu time 0.2176: real time 0.2176
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.8420: real time 2.8555
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1236
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.2127: real time 3.2335
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1450378E-04 (-0.3849508E-04)
number of electron 525.9999885 magnetization
augmentation part -22.6664157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2971
1.2971 1.2971
free energy = -0.640891451252E+03 energy without entropy= -0.640890327887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 4) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2173
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6593: real time 2.6727
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1162: real time 0.1236
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 3.0299: real time 3.0507
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.3250167E-04 (-0.2388720E-04)
number of electron 525.9999885 magnetization
augmentation part -22.6663976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
2.0516 1.1295 0.4052
free energy = -0.640891483754E+03 energy without entropy= -0.640889975602E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 5) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2178
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.3742: real time 2.3872
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1161: real time 0.1230
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 2.7456: real time 2.7655
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3822087E-04 (-0.2077738E-04)
number of electron 525.9999885 magnetization
augmentation part -22.6664129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
2.4444 1.0047 0.8535 0.3005
free energy = -0.640891445533E+03 energy without entropy= -0.640890191767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 6) ---------------------------------------
POTLOK: cpu time 0.2179: real time 0.2178
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.9039: real time 1.9169
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 2.1513: real time 2.1642
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1464447E-05 (-0.5517139E-05)
number of electron 525.9999885 magnetization
augmentation part -22.6664129 magnetization
free energy = -0.640891444068E+03 energy without entropy= -0.640890229235E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
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6 -88.2886 7 -88.3811 8 -88.2908 9 -88.7830 10 -88.2958
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41 -88.4630 42 -88.2933 43 -88.0302 44 -88.4931 45 -88.3765
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51 -88.0331 52 -88.5147 53 -88.2210 54 -88.3056 55 -88.4127
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61 -88.3868 62 -88.3390 63 -88.3646 64 -88.1768 65 -88.4997
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81 -88.8532 82 -88.3889 83 -88.0412 84 -89.4591 85 -88.5839
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101 -88.2290 102 -88.3501 103 -88.3286 104 -89.0123 105 -88.3043
106 -88.3536 107 -88.0260 108 -88.7185 109 -88.3281 110 -88.3254
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116 -89.4740 117 -88.5267 118 -88.4466 119 -88.3849 120 -89.0011
121 -88.6188 122 -88.3256 123 -88.0427 124 -88.7797 125 -88.8339
126 -88.4743 127 -88.3415 128 -89.0406 129-106.5693
E-fermi : 0.6258 XC(G=0): -5.7645 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
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238 -0.0141 2.00006
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243 0.1118 2.00168
244 0.1252 2.00229
245 0.1486 2.00380
246 0.1770 2.00673
247 0.1884 2.00835
248 0.2152 2.01343
249 0.3590 2.06776
250 0.3640 2.06898
251 0.3756 2.07071
252 0.3942 2.06940
253 0.4130 2.06111
254 0.4264 2.04956
255 0.4806 1.93707
256 0.4867 1.91650
257 0.4919 1.89758
258 0.4979 1.87399
259 0.5076 1.83181
260 0.5289 1.72273
261 0.5464 1.61674
262 0.5484 1.60385
263 0.5547 1.56114
264 0.5671 1.47355
265 0.7302 0.23600
266 0.7899 0.00979
267 0.8768 -0.07064
268 0.9746 -0.03333
269 1.1487 -0.00137
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324 3.2105 -0.00000
325 3.2155 -0.00000
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327 3.2708 -0.00000
328 3.2959 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.560 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002
26.560 37.066 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1166: real time 0.1235
FORLOC: cpu time 0.2394: real time 0.2394
FORNL : cpu time 0.4177: real time 0.4205
STRESS: cpu time 1.2805: real time 1.2852
FORCOR: cpu time 0.4578: real time 0.4577
FORHAR: cpu time 0.2787: real time 0.2786
MIXING: cpu time 0.0085: real time 0.0085
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37497.87390 38826.33386-47997.35918 -9.50754 -118.88266 86.63279
Hartree 41099.92362 41731.20326-39888.29231 -7.62051 -68.68622 20.92118
E(xc) -1670.15174 -1671.59438 -1670.47614 -0.02043 -0.08583 -0.46320
Local -85148.12875-87200.37694 81334.91293 17.26239 187.97735 -117.70206
n-local 5045.82073 5147.52201 5020.05136 0.08543 -4.26319 16.60402
augment -575.48373 -593.69445 -577.65955 0.00161 0.88665 -1.75316
Kinetic 3599.30380 3680.49906 3648.34963 0.39736 5.16523 -5.24976
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.1903845 43.5441891 -6.8214852 0.5983195 2.1113195 -1.0101975
in kB -8.8496920 14.1723873 -2.2201982 0.1947359 0.6871741 -0.3287904
external PRESSURE = 1.0341657 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
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0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
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length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.153E+02 0.389E+01 -.664E+02 0.142E-13 -.128E-12 0.455E-12 -.152E+02 -.389E+01 0.663E+02 -.166E-02 0.712E-02 0.139E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97134 1.97570 12.50190 0.001021 0.012979 0.012126
2.88020 1.92013 8.39306 -0.132125 -0.001326 -0.001895
0.96007 1.92013 7.02047 0.003063 -0.001396 -0.115282
2.84854 1.75105 13.92284 0.010072 0.010646 -0.005284
0.95948 -0.01805 11.17269 -0.003532 0.004829 0.030351
2.88020 0.00000 9.74976 -0.358218 -0.037319 -0.063260
0.96007 0.00000 5.64686 0.028929 -0.009235 0.102425
2.29935 -0.05243 15.38820 0.018095 0.014886 -0.019806
0.93664 5.71558 12.59203 0.005553 0.012609 0.002661
2.88020 5.76040 8.39306 -0.039630 -0.016811 0.044306
0.96007 5.76040 7.02047 -0.016108 -0.036363 0.022325
2.95474 5.67914 13.86273 -0.003053 -0.008374 -0.005131
0.96258 3.86237 11.11683 0.002221 0.007409 -0.000934
2.88020 3.84027 9.74976 0.019272 -0.021292 -0.000106
0.96007 3.84027 5.64686 0.042981 0.005810 0.058359
3.94217 3.69847 14.59446 0.003120 0.015514 0.008895
0.96808 9.54157 12.59705 0.000853 -0.001185 0.002077
2.88020 9.60067 8.39306 -0.014017 0.007100 0.067828
0.96007 9.60067 7.02047 -0.042706 0.050493 0.080762
2.98223 9.56966 13.85676 -0.004366 0.011019 -0.004567
0.95080 7.63139 11.19070 -0.006394 0.002175 0.000248
2.88020 7.68054 9.74976 -0.317027 -0.025929 0.059398
0.96007 7.68054 5.64686 0.018865 -0.008422 -0.117874
4.02200 7.61226 14.58743 0.000712 0.003220 -0.009821
0.97370 13.33156 12.48679 0.000150 -0.006319 0.001139
2.88020 13.44094 8.39306 -0.146641 0.009036 0.026977
0.96007 13.44094 7.02047 -0.027074 0.072674 -0.094228
2.84864 13.51603 13.91702 0.012454 0.002073 -0.005126
0.95068 11.43538 11.13648 0.002095 -0.009041 -0.005717
2.88020 11.52081 9.74976 -0.045079 -0.109429 0.049004
0.96007 11.52081 5.64686 0.024019 -0.014329 0.028717
3.93419 11.55843 14.60107 0.010530 0.015663 0.011208
4.79921 1.79907 12.50458 -0.000882 0.013853 -0.001594
6.72047 1.92013 8.39306 0.126191 0.015324 -0.000533
4.80034 1.92013 7.02047 0.025507 -0.019078 -0.009790
6.71873 1.96000 13.87125 -0.015321 0.001807 0.016314
4.79524 -0.01576 11.05044 -0.007389 0.000077 -0.000794
6.72047 0.00000 9.74976 0.310785 -0.049216 0.034231
4.80034 0.00000 5.64686 0.009833 -0.009157 0.000722
7.68905 -0.04622 14.61129 -0.008637 0.005896 -0.003793
4.85603 5.72131 12.37619 -0.005585 0.010220 -0.003097
6.72047 5.76040 8.39306 0.045427 0.000092 0.027288
4.80034 5.76040 7.02047 -0.017290 -0.002844 -0.061837
6.62651 5.69812 13.93561 0.003373 0.006987 0.003882
4.79617 3.74340 11.11938 -0.000069 0.003052 -0.012817
6.72047 3.84027 9.74976 -0.049943 -0.056806 0.042965
4.80034 3.84027 5.64686 0.001708 0.021454 0.011273
6.16649 3.78539 15.29038 0.007674 0.012086 0.004123
4.85607 9.60136 12.35831 -0.001942 0.001870 -0.007613
6.72047 9.60067 8.39306 0.016297 -0.014506 0.053012
4.80034 9.60067 7.02047 -0.018442 0.000823 -0.022485
6.60172 9.57598 13.93988 -0.001149 0.009757 0.000212
4.80826 7.65994 11.06201 0.004869 0.000027 -0.003183
6.72047 7.68054 9.74976 0.389860 0.001704 0.020504
4.80034 7.68054 5.64686 0.039927 -0.003972 0.087196
6.22831 7.63274 15.26494 0.006867 0.011036 0.010792
4.79547 13.52811 12.50047 0.003751 -0.013950 0.001173
6.72047 13.44094 8.39306 0.143636 -0.014321 0.009543
4.80034 13.44094 7.02047 0.023919 0.012973 0.012413
6.70343 13.31598 13.87795 -0.016216 0.006982 0.006409
4.79865 11.58733 11.12234 -0.001313 0.002681 -0.008304
6.72047 11.52081 9.74976 0.046988 -0.082973 0.087785
4.80034 11.52081 5.64686 -0.000689 -0.035309 -0.025554
6.15399 11.49184 15.30006 0.006943 -0.001432 0.000632
8.65337 1.97416 12.48280 0.005394 0.004674 -0.000767
10.56074 1.92013 8.39306 -0.156139 0.001312 -0.043315
8.64061 1.92013 7.02047 -0.048097 0.008999 -0.112244
10.49684 1.71077 13.93851 -0.002924 0.016562 0.013507
8.64153 -0.03529 11.18127 0.004723 0.010492 -0.003652
10.56074 0.00000 9.74976 -0.479357 0.003357 -0.042315
8.64061 0.00000 5.64686 0.014873 -0.004753 0.082313
9.90446 -0.08970 15.36638 0.001267 0.019442 -0.001932
8.61616 5.71227 12.59992 0.004473 0.014332 -0.000708
10.56074 5.76040 8.39306 0.056596 -0.035567 0.012932
8.64061 5.76040 7.02047 0.029099 -0.027773 0.027630
10.68782 5.63347 13.77574 -0.001810 0.015239 0.000267
8.64525 3.86953 11.11546 -0.001330 -0.009466 -0.001156
10.56074 3.84027 9.74976 -0.086346 -0.113297 -0.052333
8.64061 3.84027 5.64686 0.011186 -0.018667 0.044569
11.60346 3.64791 14.61587 -0.020107 0.010323 0.006167
8.60558 9.53863 12.63092 0.003247 0.004618 0.000316
10.56074 9.60067 8.39306 0.199598 -0.007639 0.058036
8.64061 9.60067 7.02047 0.005784 0.042272 0.084145
10.48918 9.47991 14.18683 0.001651 0.006657 -0.012870
8.64164 7.63521 11.20471 0.007416 0.020500 -0.016558
10.56074 7.68054 9.74976 -0.595825 0.023760 0.239151
8.64061 7.68054 5.64686 -0.016780 -0.010836 -0.096342
11.28364 7.47575 15.21498 -0.004415 0.008929 -0.008409
8.64653 13.31272 12.49304 -0.006722 0.012901 0.002079
10.56074 13.44094 8.39306 -0.173606 -0.001725 -0.079531
8.64061 13.44094 7.02047 -0.042075 0.084522 -0.097594
10.53189 13.48484 13.92085 -0.005813 0.012250 0.003029
8.65390 11.41505 11.14204 0.005011 0.012802 0.004641
10.56074 11.52081 9.74976 -0.517373 -0.014663 -0.195360
8.64061 11.52081 5.64686 0.021118 -0.004241 0.031162
11.25536 11.53151 15.16283 -0.006765 0.012530 0.001438
12.48067 1.79900 12.57706 -0.006665 -0.007617 0.025469
14.40101 1.92013 8.39306 0.146772 0.038266 -0.063491
12.48088 1.92013 7.02047 0.043953 -0.027048 0.034128
14.41394 1.94212 13.92162 -0.010161 0.019836 0.013065
12.47775 0.10931 11.02555 0.005073 0.024041 -0.005773
14.40101 0.00000 9.74976 0.413327 0.040851 -0.003019
12.48088 0.00000 5.64686 0.004999 -0.004652 -0.048263
0.05973 -0.02983 14.68750 -0.000048 0.021713 -0.053062
12.52515 5.48845 12.29864 -0.013012 0.014331 0.004733
14.40101 5.76040 8.39306 -0.050823 -0.018263 0.005959
12.48088 5.76040 7.02047 -0.011546 0.013964 -0.019596
14.28165 5.52818 13.86907 0.000448 0.019015 0.002942
12.48160 3.59034 11.07138 -0.007019 0.004099 0.008082
14.40101 3.84027 9.74976 0.093455 -0.201654 -0.058078
12.48088 3.84027 5.64686 -0.022396 0.012831 -0.019312
13.83998 3.73187 15.39544 -0.016204 0.029568 -0.003802
12.51089 8.12625 13.20488 0.010744 0.006576 0.004341
14.40101 9.60067 8.39306 -0.164858 -0.024781 0.063176
12.48088 9.60067 7.02047 -0.018504 -0.005772 -0.020249
14.51211 9.48939 14.21476 -0.005581 0.003584 -0.019682
12.48765 7.39169 11.00866 0.000054 0.029611 -0.001912
14.40101 7.68054 9.74976 0.560400 0.066773 0.126970
12.48088 7.68054 5.64686 0.040109 -0.006768 0.053717
13.74681 7.46812 15.18210 0.004176 -0.004828 -0.016549
12.46098 13.78034 12.55433 0.004827 0.018476 -0.003094
14.40101 13.44094 8.39306 0.179721 -0.013452 -0.114725
12.48088 13.44094 7.02047 0.029810 0.005320 0.066840
14.39721 13.38622 13.86739 -0.007549 0.010839 -0.001251
12.48021 12.11058 10.87410 -0.003799 0.003294 0.008790
14.40101 11.52081 9.74976 0.486101 0.057348 -0.225243
12.48088 11.52081 5.64686 0.014673 -0.027742 -0.050101
13.71855 11.51928 15.23560 -0.008587 0.002548 0.022000
12.51336 10.72554 12.91531 -0.014568 0.015345 0.011842
-----------------------------------------------------------------------------------
total drift: 0.025264 0.011307 0.024159
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.8914440683 eV
energy without entropy= -640.8902292348 energy(sigma->0) = -640.89103912
d Force = 0.2383490E-02[ 0.151E-02, 0.326E-02] d Energy = 0.2373671E-02 0.982E-05
d Force =-0.2786302E+01[-0.278E+01,-0.279E+01] d Ewald =-0.2786302E+01-0.334E-07
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2501: real time 0.2500
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002374 1 .order -0.002383 -0.003255 -0.001512
(g-gl).g = 0.220E-02 g.g = 0.221E-02 gl.gl = 0.308E-02
g(Force) = 0.221E-02 g(Stress)= 0.000E+00 ortho =-0.291E-04
gamma = 0.71418
trial = 1.48630
opt step = 2.77532 (harmonic = 2.77532) maximal distance =0.01206104
next E = -640.892109 (d E = -0.00304)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1949: real time 0.1949
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4443: real time 0.4499
LOOP+: cpu time 20.5993: real time 20.7344
----------------------------------------- Iteration 99( 1) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2177
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.3268: real time 2.3407
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1161: real time 0.1230
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 2.6976: real time 2.7183
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1462483E-04 (-0.1877903E-01)
number of electron 525.9999878 magnetization
augmentation part -22.6659576 magnetization
free energy = -0.640891460158E+03 energy without entropy= -0.640890520957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 2) ---------------------------------------
POTLOK: cpu time 0.2173: real time 0.2172
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.6841: real time 2.6974
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1234
MIXING: cpu time 0.0068: real time 0.0068
--------------------------------------------
LOOP: cpu time 3.0540: real time 3.0743
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.6389839E-03 (-0.7006186E-03)
number of electron 525.9999878 magnetization
augmentation part -22.6663047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9984
0.9984
free energy = -0.640892099142E+03 energy without entropy= -0.640890906679E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 3) ---------------------------------------
POTLOK: cpu time 0.2171: real time 0.2171
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.8369: real time 2.8500
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1234
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 3.2072: real time 3.2274
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.7400340E-05 (-0.3022886E-04)
number of electron 525.9999878 magnetization
augmentation part -22.6662716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2336
1.2336 1.2336
free energy = -0.640892091741E+03 energy without entropy= -0.640891148537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 4) ---------------------------------------
POTLOK: cpu time 0.2178: real time 0.2178
SETDIJ: cpu time 0.0287: real time 0.0286
EDDAV: cpu time 2.4651: real time 2.4781
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1168: real time 0.1240
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 2.8370: real time 2.8572
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2686690E-04 (-0.2228374E-04)
number of electron 525.9999878 magnetization
augmentation part -22.6662687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1675
2.0024 1.1281 0.3722
free energy = -0.640892118608E+03 energy without entropy= -0.640890797225E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 5) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2175
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.2494: real time 2.2631
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1162: real time 0.1238
MIXING: cpu time 0.0081: real time 0.0081
--------------------------------------------
LOOP: cpu time 2.6206: real time 2.6418
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3250134E-04 (-0.1709252E-04)
number of electron 525.9999878 magnetization
augmentation part -22.6662793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
2.4615 1.0170 0.8373 0.2866
free energy = -0.640892086107E+03 energy without entropy= -0.640890903124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 6) ---------------------------------------
POTLOK: cpu time 0.2170: real time 0.2170
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 1.9074: real time 1.9211
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 2.1538: real time 2.1674
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1679575E-05 (-0.3226921E-05)
number of electron 525.9999878 magnetization
augmentation part -22.6662793 magnetization
free energy = -0.640892084427E+03 energy without entropy= -0.640891066187E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5399 2 -88.2988 3 -88.0084 4 -88.5896 5 -88.5896
6 -88.2892 7 -88.3809 8 -88.2913 9 -88.7830 10 -88.2963
11 -88.0085 12 -88.6786 13 -88.4020 14 -88.2964 15 -88.3629
16 -88.9692 17 -89.0155 18 -88.3030 19 -88.0324 20 -88.6946
21 -88.6522 22 -88.3549 23 -88.3123 24 -89.1356 25 -88.6224
26 -88.3145 27 -88.0167 28 -88.6107 29 -88.5470 30 -88.3590
31 -88.3643 32 -88.9967 33 -88.4947 34 -88.2731 35 -88.0319
36 -88.4751 37 -88.1604 38 -88.3158 39 -88.3299 40 -88.9374
41 -88.4622 42 -88.2931 43 -88.0305 44 -88.4925 45 -88.3758
46 -88.2874 47 -88.3462 48 -88.1643 49 -88.4435 50 -88.2902
51 -88.0327 52 -88.5149 53 -88.2200 54 -88.3052 55 -88.4127
56 -88.1080 57 -88.4932 58 -88.2870 59 -88.0419 60 -88.4958
61 -88.3869 62 -88.3389 63 -88.3640 64 -88.1775 65 -88.5007
66 -88.3016 67 -87.9918 68 -88.6080 69 -88.5722 70 -88.3334
71 -88.3573 72 -88.1967 73 -88.6677 74 -88.3349 75 -88.0109
76 -88.7442 77 -88.3632 78 -88.3281 79 -88.3479 80 -89.0112
81 -88.8538 82 -88.3886 83 -88.0411 84 -89.4597 85 -88.5831
86 -88.4641 87 -88.3270 88 -89.0728 89 -88.5459 90 -88.3393
91 -88.0088 92 -88.7109 93 -88.4748 94 -88.4599 95 -88.3768
96 -88.9779 97 -88.4894 98 -88.2888 99 -88.0262 100 -88.5416
101 -88.2284 102 -88.3500 103 -88.3285 104 -89.0129 105 -88.3029
106 -88.3538 107 -88.0264 108 -88.7180 109 -88.3289 110 -88.3247
111 -88.3560 112 -88.2106 113 -89.3561 114 -88.3943 115 -88.0351
116 -89.4741 117 -88.5244 118 -88.4466 119 -88.3851 120 -89.0015
121 -88.6187 122 -88.3256 123 -88.0425 124 -88.7794 125 -88.8347
126 -88.4746 127 -88.3412 128 -89.0403 129-106.5709
E-fermi : 0.6259 XC(G=0): -5.7643 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0556 2.00000
2 -21.0330 2.00000
3 -21.0255 2.00000
4 -20.9962 2.00000
5 -20.9890 2.00000
6 -11.7459 2.00000
7 -11.0411 2.00000
8 -10.8870 2.00000
9 -10.7636 2.00000
10 -10.4972 2.00000
11 -10.4795 2.00000
12 -10.3919 2.00000
13 -10.3093 2.00000
14 -10.0456 2.00000
15 -10.0285 2.00000
16 -9.9979 2.00000
17 -9.9442 2.00000
18 -9.8864 2.00000
19 -9.7553 2.00000
20 -9.5780 2.00000
21 -9.5641 2.00000
22 -9.4034 2.00000
23 -9.3754 2.00000
24 -9.3478 2.00000
25 -9.3043 2.00000
26 -9.2187 2.00000
27 -9.1874 2.00000
28 -9.0124 2.00000
29 -8.9990 2.00000
30 -8.9887 2.00000
31 -8.9234 2.00000
32 -8.8956 2.00000
33 -8.8492 2.00000
34 -8.8101 2.00000
35 -8.7809 2.00000
36 -8.7109 2.00000
37 -8.6504 2.00000
38 -8.6430 2.00000
39 -8.5919 2.00000
40 -8.5283 2.00000
41 -8.4773 2.00000
42 -8.4429 2.00000
43 -8.4412 2.00000
44 -8.4327 2.00000
45 -8.3670 2.00000
46 -8.3379 2.00000
47 -8.2809 2.00000
48 -8.2371 2.00000
49 -8.2258 2.00000
50 -8.2176 2.00000
51 -8.1449 2.00000
52 -8.0891 2.00000
53 -7.9174 2.00000
54 -7.8904 2.00000
55 -7.8198 2.00000
56 -7.8118 2.00000
57 -7.7343 2.00000
58 -7.6999 2.00000
59 -7.5757 2.00000
60 -7.4816 2.00000
61 -7.3221 2.00000
62 -7.2961 2.00000
63 -7.2375 2.00000
64 -7.2093 2.00000
65 -7.1106 2.00000
66 -7.0798 2.00000
67 -7.0313 2.00000
68 -6.9729 2.00000
69 -6.8519 2.00000
70 -6.8023 2.00000
71 -6.6337 2.00000
72 -6.6168 2.00000
73 -6.5922 2.00000
74 -6.4883 2.00000
75 -6.3884 2.00000
76 -6.2879 2.00000
77 -6.2778 2.00000
78 -6.2150 2.00000
79 -6.1738 2.00000
80 -6.1505 2.00000
81 -6.1321 2.00000
82 -6.0288 2.00000
83 -5.9252 2.00000
84 -5.8936 2.00000
85 -5.8655 2.00000
86 -5.7690 2.00000
87 -5.7445 2.00000
88 -5.7272 2.00000
89 -5.7191 2.00000
90 -5.7005 2.00000
91 -5.6798 2.00000
92 -5.6579 2.00000
93 -5.6140 2.00000
94 -5.5712 2.00000
95 -5.5524 2.00000
96 -5.5325 2.00000
97 -5.5112 2.00000
98 -5.4544 2.00000
99 -5.3821 2.00000
100 -5.2816 2.00000
101 -5.2568 2.00000
102 -5.2527 2.00000
103 -5.2368 2.00000
104 -5.0863 2.00000
105 -4.9902 2.00000
106 -4.9162 2.00000
107 -4.7808 2.00000
108 -4.6203 2.00000
109 -4.5456 2.00000
110 -4.5015 2.00000
111 -4.4912 2.00000
112 -4.3844 2.00000
113 -4.3802 2.00000
114 -4.3322 2.00000
115 -4.3149 2.00000
116 -4.2610 2.00000
117 -4.2243 2.00000
118 -4.1772 2.00000
119 -4.0323 2.00000
120 -4.0013 2.00000
121 -3.9102 2.00000
122 -3.8499 2.00000
123 -3.8071 2.00000
124 -3.6913 2.00000
125 -3.5347 2.00000
126 -3.4681 2.00000
127 -3.4555 2.00000
128 -3.3646 2.00000
129 -3.2811 2.00000
130 -3.2501 2.00000
131 -3.2326 2.00000
132 -3.2184 2.00000
133 -3.1704 2.00000
134 -3.1589 2.00000
135 -3.1337 2.00000
136 -3.1205 2.00000
137 -3.0733 2.00000
138 -3.0290 2.00000
139 -3.0137 2.00000
140 -2.9863 2.00000
141 -2.9850 2.00000
142 -2.9484 2.00000
143 -2.9427 2.00000
144 -2.9267 2.00000
145 -2.8819 2.00000
146 -2.8472 2.00000
147 -2.7947 2.00000
148 -2.7690 2.00000
149 -2.7370 2.00000
150 -2.6875 2.00000
151 -2.6677 2.00000
152 -2.6503 2.00000
153 -2.6252 2.00000
154 -2.6120 2.00000
155 -2.6095 2.00000
156 -2.5971 2.00000
157 -2.5538 2.00000
158 -2.5333 2.00000
159 -2.4448 2.00000
160 -2.4319 2.00000
161 -2.4180 2.00000
162 -2.3900 2.00000
163 -2.3814 2.00000
164 -2.3457 2.00000
165 -2.3365 2.00000
166 -2.2862 2.00000
167 -2.2669 2.00000
168 -2.2308 2.00000
169 -2.2033 2.00000
170 -2.1973 2.00000
171 -2.1662 2.00000
172 -2.1369 2.00000
173 -2.0979 2.00000
174 -2.0794 2.00000
175 -2.0625 2.00000
176 -2.0536 2.00000
177 -2.0087 2.00000
178 -1.9835 2.00000
179 -1.9549 2.00000
180 -1.9343 2.00000
181 -1.8825 2.00000
182 -1.8534 2.00000
183 -1.8203 2.00000
184 -1.7972 2.00000
185 -1.6962 2.00000
186 -1.6780 2.00000
187 -1.6449 2.00000
188 -1.6061 2.00000
189 -1.5871 2.00000
190 -1.5687 2.00000
191 -1.5540 2.00000
192 -1.5376 2.00000
193 -1.5215 2.00000
194 -1.5122 2.00000
195 -1.4675 2.00000
196 -1.4279 2.00000
197 -1.4046 2.00000
198 -1.3937 2.00000
199 -1.3710 2.00000
200 -1.3494 2.00000
201 -1.3317 2.00000
202 -1.2896 2.00000
203 -1.2678 2.00000
204 -1.2419 2.00000
205 -1.2197 2.00000
206 -1.2121 2.00000
207 -1.1462 2.00000
208 -1.1322 2.00000
209 -1.0781 2.00000
210 -1.0532 2.00000
211 -1.0166 2.00000
212 -1.0017 2.00000
213 -0.9445 2.00000
214 -0.9134 2.00000
215 -0.8965 2.00000
216 -0.8733 2.00000
217 -0.8271 2.00000
218 -0.8065 2.00000
219 -0.7567 2.00000
220 -0.7499 2.00000
221 -0.7199 2.00000
222 -0.6723 2.00000
223 -0.5976 2.00000
224 -0.5573 2.00000
225 -0.5460 2.00000
226 -0.5221 2.00000
227 -0.4399 2.00000
228 -0.4371 2.00000
229 -0.4112 2.00000
230 -0.2765 2.00000
231 -0.2344 2.00000
232 -0.2085 2.00000
233 -0.2009 2.00000
234 -0.1725 2.00000
235 -0.1374 2.00000
236 -0.1161 2.00000
237 -0.0549 2.00002
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254 0.4262 2.04986
255 0.4808 1.93694
256 0.4867 1.91669
257 0.4921 1.89716
258 0.4979 1.87414
259 0.5077 1.83180
260 0.5292 1.72172
261 0.5463 1.61784
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263 0.5547 1.56184
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002
26.561 37.066 -0.002 -0.000 -0.001 -0.004 -0.000 -0.003
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-0.000 -0.000 -0.001 7.963 -0.000 -0.001 14.857 -0.000
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total augmentation occupancy for first ion, spin component: 1
5.861 -2.257 -0.029 0.023 0.023 0.015 -0.017 -0.008
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1163: real time 0.1237
FORLOC: cpu time 0.2400: real time 0.2399
FORNL : cpu time 0.4177: real time 0.4203
STRESS: cpu time 1.2794: real time 1.2845
FORCOR: cpu time 0.4587: real time 0.4587
FORHAR: cpu time 0.2788: real time 0.2788
MIXING: cpu time 0.0085: real time 0.0085
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37498.97535 38829.06687-47998.78100 -9.83046 -118.70782 86.48663
Hartree 41101.35770 41733.36783-39889.55719 -7.82855 -68.65118 20.86048
E(xc) -1670.15747 -1671.60656 -1670.48775 -0.02044 -0.08751 -0.46127
Local -85150.70371-87205.29231 81337.58718 17.79883 187.71146 -117.47897
n-local 5045.74264 5147.61576 5020.07595 0.07294 -4.19189 16.56531
augment -575.47072 -593.69745 -577.65344 0.00601 0.88627 -1.75055
Kinetic 3599.35145 3680.52595 3648.40229 0.36611 5.00250 -5.24657
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.2529725 43.6318591 -6.7621748 0.5644369 1.9618361 -1.0249301
in kB -8.8700626 14.2009214 -2.2008944 0.1837081 0.6385215 -0.3335854
external PRESSURE = 1.0433215 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.121E+02 0.709E+01 -.427E+02 -.123E+02 -.724E+01 0.428E+02 0.171E+00 0.180E+00 -.121E+00 0.938E-03 -.212E-02 0.130E-02
0.142E+02 0.319E+01 0.651E+02 -.142E+02 -.352E+01 -.660E+02 -.561E+00 0.361E+00 0.112E+01 -.367E-03 -.286E-02 0.977E-03
0.186E+01 0.111E+01 0.315E+03 -.204E+01 -.115E+01 -.318E+03 0.163E+00 0.405E-01 0.222E+01 0.414E-02 -.760E-02 0.389E-03
0.479E+02 0.322E+02 -.348E+03 -.490E+02 -.320E+02 0.349E+03 0.111E+01 -.171E+00 -.895E+00 0.900E-04 0.781E-04 0.203E-03
0.203E+02 -.306E+01 -.130E+03 -.202E+02 0.204E+01 0.130E+03 -.866E-01 0.102E+01 0.159E+00 0.668E-03 0.137E-02 0.330E-02
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0.260E+02 -.287E+02 -.251E+03 -.269E+02 0.300E+02 0.250E+03 0.796E+00 -.122E+01 0.691E+00 0.122E-02 0.830E-03 0.167E-02
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0.257E+01 0.836E-01 0.317E+03 -.262E+01 -.461E-02 -.319E+03 0.725E-01 -.806E-01 0.183E+01 0.297E-02 -.241E-02 0.517E-03
0.616E+02 -.320E+02 -.382E+03 -.627E+02 0.324E+02 0.383E+03 0.112E+01 -.407E+00 -.382E+00 0.383E-03 0.119E-03 -.384E-03
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0.152E-02 -.193E+01 0.241E+03 0.618E-01 0.185E+01 -.241E+03 -.182E-01 0.486E-01 0.732E+00 -.982E-03 0.494E-02 0.254E-02
-.792E+01 -.434E+01 -.246E+03 0.808E+01 0.438E+01 0.246E+03 -.180E+00 -.374E-01 0.230E+00 0.740E-03 0.513E-03 0.229E-02
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-.233E-02 -.184E+01 0.318E+03 0.642E-01 0.185E+01 -.320E+03 -.578E-01 -.128E-01 0.219E+01 0.967E-03 0.369E-02 0.550E-03
0.786E+01 -.844E+01 -.303E+03 -.654E+01 0.894E+01 0.302E+03 -.131E+01 -.479E+00 0.834E+00 -.223E-03 0.107E-02 0.197E-02
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0.111E+00 0.120E+02 -.249E+02 -.971E-01 -.102E+02 0.257E+02 -.207E-01 -.182E+01 -.820E+00 -.798E-03 -.243E-05 0.131E-02
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0.131E+01 0.896E+01 0.282E+01 -.104E+01 -.112E+02 -.281E+01 -.283E+00 0.229E+01 -.820E-01 -.548E-04 -.821E-03 0.356E-02
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0.439E-01 0.155E+01 0.318E+03 0.650E-01 -.157E+01 -.320E+03 -.667E-01 0.118E-01 0.178E+01 -.179E-02 -.365E-02 0.129E-03
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0.386E+00 -.640E+02 -.145E+03 -.550E+00 0.655E+02 0.144E+03 0.182E+00 -.144E+01 0.139E+01 -.548E-03 0.288E-03 0.322E-02
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-.158E-01 -.289E+01 0.247E+03 0.439E-01 0.296E+01 -.247E+03 0.559E-03 -.677E-01 0.872E+00 0.144E-02 0.263E-03 0.358E-02
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0.112E+01 -.424E+02 0.579E+02 -.115E+01 0.424E+02 -.581E+02 0.348E-01 0.195E-01 0.216E+00 -.571E-04 0.301E-03 0.429E-02
-.227E+02 0.521E+01 0.806E+02 0.230E+02 -.466E+01 -.817E+02 0.206E+00 -.489E+00 0.835E+00 -.279E-04 -.653E-03 0.373E-02
-.556E-01 0.233E+00 0.320E+03 0.669E-01 -.206E+00 -.322E+03 0.190E-02 -.507E-01 0.218E+01 0.152E-02 -.365E-02 0.562E-03
-.633E+02 -.327E+02 -.386E+03 0.642E+02 0.324E+02 0.388E+03 -.894E+00 0.239E+00 -.116E+01 -.126E-03 0.112E-02 -.477E-03
-.441E+01 0.779E+01 -.476E+03 0.432E+01 -.529E+01 0.468E+03 0.781E-01 -.248E+01 0.750E+01 0.125E-02 -.245E-02 0.116E-01
-----------------------------------------------------------------------------------------------
0.153E+02 0.384E+01 -.666E+02 0.213E-12 0.568E-13 0.284E-12 -.152E+02 -.384E+01 0.664E+02 0.149E-05 0.705E-02 0.236E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96876 1.97555 12.50492 0.002715 0.027478 0.005195
2.88020 1.92013 8.39306 -0.131328 -0.001506 -0.002414
0.96007 1.92013 7.02047 0.003110 -0.001509 -0.115512
2.84719 1.75410 13.92339 0.023358 0.009192 -0.001755
0.95785 -0.01553 11.17401 0.012146 -0.010919 0.022373
2.88020 0.00000 9.74976 -0.367510 -0.034139 -0.053155
0.96007 0.00000 5.64686 0.028780 -0.008698 0.102878
2.29998 -0.05087 15.38740 0.008279 0.016409 -0.017381
0.93573 5.71695 12.58997 0.008994 0.010992 -0.000686
2.88020 5.76040 8.39306 -0.041067 -0.016201 0.044901
0.96007 5.76040 7.02047 -0.016364 -0.036695 0.022621
2.95305 5.68160 13.86079 0.017109 -0.009706 0.002600
0.96191 3.86110 11.11706 0.006164 0.014789 0.002548
2.88020 3.84027 9.74976 0.012798 -0.023845 0.001950
0.96007 3.84027 5.64686 0.042976 0.006255 0.058479
3.94260 3.70178 14.59412 -0.002805 0.012602 0.006299
0.96687 9.54388 12.59440 0.002059 -0.001459 0.009897
2.88020 9.60067 8.39306 -0.014117 0.007160 0.067871
0.96007 9.60067 7.02047 -0.042344 0.049575 0.080675
2.98064 9.56969 13.85453 0.001272 0.022107 0.003737
0.95013 7.63332 11.18944 -0.000984 -0.005236 0.000705
2.88020 7.68054 9.74976 -0.319437 -0.024212 0.055246
0.96007 7.68054 5.64686 0.018603 -0.007912 -0.118049
4.02229 7.61413 14.58708 -0.019102 -0.006159 -0.019709
0.97248 13.33365 12.48766 -0.004174 -0.005356 0.003128
2.88020 13.44094 8.39306 -0.147303 0.009220 0.026829
0.96007 13.44094 7.02047 -0.026800 0.072509 -0.094748
2.84715 13.51562 13.91857 0.011269 0.010132 -0.008273
0.95045 11.43860 11.13585 0.004343 -0.013699 -0.003537
2.88020 11.52081 9.74976 -0.043906 -0.105753 0.046645
0.96007 11.52081 5.64686 0.023805 -0.013930 0.029053
3.93257 11.55855 14.60156 0.009857 0.007457 0.007100
4.79855 1.79902 12.50546 0.005409 0.016988 -0.001782
6.72047 1.92013 8.39306 0.126200 0.015412 -0.000531
4.80034 1.92013 7.02047 0.025544 -0.018879 -0.009895
6.71962 1.96064 13.87221 -0.024908 0.005492 0.006485
4.79510 -0.01608 11.05098 -0.008992 0.005635 -0.001692
6.72047 0.00000 9.74976 0.310389 -0.047721 0.039595
4.80034 0.00000 5.64686 0.010027 -0.008596 0.001063
7.69061 -0.04470 14.61224 -0.007962 0.003791 -0.001211
4.85639 5.72155 12.37534 -0.012937 0.006303 -0.000514
6.72047 5.76040 8.39306 0.045297 0.000319 0.027546
4.80034 5.76040 7.02047 -0.017050 -0.003279 -0.061151
6.62627 5.69915 13.93506 0.003401 0.003559 0.003752
4.79592 3.74320 11.11899 0.004235 0.002135 -0.006491
6.72047 3.84027 9.74976 -0.047597 -0.056070 0.045033
4.80034 3.84027 5.64686 0.001826 0.021858 0.010980
6.16736 3.78679 15.29092 0.004398 0.011921 0.002040
4.85497 9.60138 12.35780 -0.001162 0.004763 -0.013536
6.72047 9.60067 8.39306 0.015582 -0.014530 0.052621
4.80034 9.60067 7.02047 -0.018505 0.000750 -0.022347
6.60100 9.57602 13.93805 -0.001967 0.011689 0.010292
4.80781 7.66000 11.06185 0.011901 0.000931 -0.006740
6.72047 7.68054 9.74976 0.387817 0.002815 0.020540
4.80034 7.68054 5.64686 0.039876 -0.003797 0.086992
6.22727 7.63332 15.26421 0.019798 0.015472 0.015540
4.79378 13.52875 12.50217 0.013773 -0.023254 -0.003886
6.72047 13.44094 8.39306 0.144660 -0.014333 0.009771
4.80034 13.44094 7.02047 0.023924 0.013458 0.012418
6.70375 13.31816 13.87835 -0.021884 0.002384 0.003316
4.79854 11.58777 11.12230 -0.001184 0.006894 -0.002793
6.72047 11.52081 9.74976 0.045414 -0.082482 0.086729
4.80034 11.52081 5.64686 -0.000562 -0.035278 -0.025542
6.15279 11.49199 15.29792 0.010082 0.000355 0.000152
8.65450 1.97516 12.48287 0.001780 0.011651 0.006465
10.56074 1.92013 8.39306 -0.157035 0.000878 -0.043303
8.64061 1.92013 7.02047 -0.048020 0.008807 -0.112266
10.49738 1.71383 13.94073 -0.012464 0.008383 0.004546
8.64202 -0.03369 11.18153 0.001040 0.004940 -0.008575
10.56074 0.00000 9.74976 -0.477662 0.006717 -0.043031
8.64061 0.00000 5.64686 0.014964 -0.004578 0.082372
9.90644 -0.08839 15.36686 -0.005852 0.024394 0.002487
8.61615 5.71367 12.59991 0.009403 0.017746 0.003768
10.56074 5.76040 8.39306 0.057382 -0.035516 0.013748
8.64061 5.76040 7.02047 0.029021 -0.027840 0.028109
10.68765 5.63701 13.77769 -0.002124 0.010910 -0.004432
8.64569 3.87121 11.11567 -0.006131 -0.017484 -0.001222
10.56074 3.84027 9.74976 -0.082160 -0.111703 -0.050826
8.64061 3.84027 5.64686 0.011564 -0.018330 0.044464
11.60421 3.65057 14.61608 -0.022507 0.024784 0.007690
8.60493 9.53998 12.63026 0.011718 -0.004988 0.002263
10.56074 9.60067 8.39306 0.200955 -0.007773 0.058245
8.64061 9.60067 7.02047 0.005672 0.041961 0.083996
10.48954 9.48503 14.18636 -0.005351 -0.004162 -0.016831
8.64228 7.63596 11.20380 0.000407 0.023035 -0.008437
10.56074 7.68054 9.74976 -0.577727 0.023261 0.244328
8.64061 7.68054 5.64686 -0.016629 -0.010524 -0.096573
11.28430 7.48123 15.21408 -0.000856 0.005315 -0.013835
8.64583 13.31368 12.49192 -0.004367 0.005891 0.003573
10.56074 13.44094 8.39306 -0.173732 -0.001908 -0.078902
8.64061 13.44094 7.02047 -0.042262 0.084952 -0.097822
10.53118 13.48768 13.92009 -0.008461 0.006520 -0.003300
8.65417 11.41441 11.14130 0.000165 0.031450 0.009257
10.56074 11.52081 9.74976 -0.515506 -0.015751 -0.199295
8.64061 11.52081 5.64686 0.021318 -0.004047 0.031045
11.25572 11.53513 15.16192 -0.005744 0.014912 0.005606
12.47920 1.80079 12.57794 0.011598 -0.002522 0.039877
14.40101 1.92013 8.39306 0.145867 0.038487 -0.063702
12.48088 1.92013 7.02047 0.043891 -0.026408 0.034231
14.41232 1.94478 13.92614 -0.017670 0.009004 -0.007252
12.47770 0.11310 11.02542 0.004551 0.008985 -0.007982
14.40101 0.00000 9.74976 0.408341 0.045125 -0.002681
12.48088 0.00000 5.64686 0.004791 -0.004585 -0.048355
0.05864 -0.02800 14.68991 0.004466 0.020088 -0.051638
12.52479 5.49237 12.29953 -0.019266 -0.029312 0.006361
14.40101 5.76040 8.39306 -0.051180 -0.017866 0.007180
12.48088 5.76040 7.02047 -0.011561 0.012967 -0.019772
14.28220 5.53159 13.86777 -0.002386 0.029915 0.006043
12.48159 3.59165 11.07230 -0.007356 0.028580 0.013898
14.40101 3.84027 9.74976 0.088589 -0.202697 -0.056936
12.48088 3.84027 5.64686 -0.022253 0.012771 -0.019245
13.84016 3.73747 15.39392 -0.018284 0.024643 0.013384
12.51208 8.13179 13.20280 0.006028 0.006371 0.044845
14.40101 9.60067 8.39306 -0.166184 -0.024714 0.063846
12.48088 9.60067 7.02047 -0.018782 -0.006127 -0.020665
14.51166 9.49340 14.21282 0.002710 -0.002052 -0.015986
12.48811 7.39367 11.01220 -0.007153 0.044696 -0.070046
14.40101 7.68054 9.74976 0.546365 0.066172 0.126916
12.48088 7.68054 5.64686 0.040214 -0.006245 0.054172
13.74707 7.47248 15.18086 0.005658 -0.009838 -0.020749
12.45942 13.78249 12.55320 0.016820 0.029940 0.000642
14.40101 13.44094 8.39306 0.179119 -0.014220 -0.114486
12.48088 13.44094 7.02047 0.029899 0.005872 0.066936
14.39556 13.38779 13.86887 -0.003027 0.029359 -0.019765
12.47982 12.11368 10.87291 0.001155 -0.001001 0.002772
14.40101 11.52081 9.74976 0.479379 0.062211 -0.227683
12.48088 11.52081 5.64686 0.014563 -0.027515 -0.049984
13.71927 11.52246 15.23588 -0.016106 -0.008588 0.028572
12.51411 10.72969 12.91451 -0.018837 0.022953 0.011678
-----------------------------------------------------------------------------------
total drift: 0.025490 0.008980 0.024274
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.8920844272 eV
energy without entropy= -640.8910661870 energy(sigma->0) = -640.89174501
d Force = 0.6511324E-03[-0.892E-05, 0.131E-02] d Energy = 0.6403589E-03 0.108E-04
d Force =-0.2412629E+01[-0.241E+01,-0.241E+01] d Ewald =-0.2412629E+01 0.329E-06
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2499: real time 0.2498
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.1951: real time 0.1951
FEWALD: cpu time 0.0142: real time 0.0142
ORTHCH: cpu time 0.4446: real time 0.4501
LOOP+: cpu time 20.3176: real time 20.4541
----------------------------------------- Iteration 100( 1) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2175
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.2966: real time 2.3093
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1237
MIXING: cpu time 0.0067: real time 0.0066
--------------------------------------------
LOOP: cpu time 2.6672: real time 2.6872
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1106604E-02 (-0.3856341E-01)
number of electron 525.9999867 magnetization
augmentation part -22.6662886 magnetization
free energy = -0.640893192710E+03 energy without entropy= -0.640892365935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 2) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2177
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.6935: real time 2.7069
DOS: cpu time 0.0004: real time 0.0004
CHARGE: cpu time 0.1164: real time 0.1233
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 3.0641: real time 3.0844
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1217567E-02 (-0.1323872E-02)
number of electron 525.9999867 magnetization
augmentation part -22.6661359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9692
0.9692
free energy = -0.640894410277E+03 energy without entropy= -0.640893205171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 3) ---------------------------------------
POTLOK: cpu time 0.2174: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.8547: real time 2.8688
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1164: real time 0.1237
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 3.2254: real time 3.2466
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.1625808E-04 (-0.4919050E-04)
number of electron 525.9999867 magnetization
augmentation part -22.6661338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2450
1.2450 1.2450
free energy = -0.640894394019E+03 energy without entropy= -0.640893565949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 4) ---------------------------------------
POTLOK: cpu time 0.2177: real time 0.2176
SETDIJ: cpu time 0.0285: real time 0.0285
EDDAV: cpu time 2.7484: real time 2.7616
DOS: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 0.1163: real time 0.1233
MIXING: cpu time 0.0077: real time 0.0077
--------------------------------------------
LOOP: cpu time 3.1196: real time 3.1398
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.4238645E-04 (-0.3890936E-04)
number of electron 525.9999867 magnetization
augmentation part -22.6661720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
2.0364 1.1317 0.3922
free energy = -0.640894436405E+03 energy without entropy= -0.640892985780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 5) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0286: real time 0.0286
EDDAV: cpu time 2.6237: real time 2.6368
DOS: cpu time 0.0005: real time 0.0005
CHARGE: cpu time 0.1164: real time 0.1233
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 2.9951: real time 3.0150
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.5006142E-04 (-0.3618251E-04)
number of electron 525.9999867 magnetization
augmentation part -22.6662067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1432
2.4499 1.0437 0.7872 0.2919
free energy = -0.640894386344E+03 energy without entropy= -0.640893220705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 6) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0287: real time 0.0287
EDDAV: cpu time 2.1214: real time 2.1346
DOS: cpu time 0.0005: real time 0.0005
--------------------------------------------
LOOP: cpu time 2.3684: real time 2.3815
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.6334521E-05 (-0.6966989E-05)
number of electron 525.9999867 magnetization
augmentation part -22.6662067 magnetization
free energy = -0.640894380010E+03 energy without entropy= -0.640893420830E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 1.0894
(the norm of the test charge is 1.0000)
1 -88.5427 2 -88.2989 3 -88.0085 4 -88.5888 5 -88.5905
6 -88.2896 7 -88.3809 8 -88.2923 9 -88.7840 10 -88.2971
11 -88.0087 12 -88.6781 13 -88.4022 14 -88.2973 15 -88.3636
16 -88.9702 17 -89.0151 18 -88.3029 19 -88.0322 20 -88.6950
21 -88.6528 22 -88.3556 23 -88.3122 24 -89.1368 25 -88.6217
26 -88.3143 27 -88.0164 28 -88.6113 29 -88.5461 30 -88.3585
31 -88.3639 32 -88.9957 33 -88.4948 34 -88.2733 35 -88.0322
36 -88.4761 37 -88.1611 38 -88.3163 39 -88.3300 40 -88.9390
41 -88.4627 42 -88.2939 43 -88.0313 44 -88.4917 45 -88.3760
46 -88.2874 47 -88.3473 48 -88.1647 49 -88.4435 50 -88.2900
51 -88.0321 52 -88.5150 53 -88.2201 54 -88.3053 55 -88.4126
56 -88.1085 57 -88.4941 58 -88.2868 59 -88.0416 60 -88.4971
61 -88.3866 62 -88.3389 63 -88.3628 64 -88.1781 65 -88.5021
66 -88.3013 67 -87.9921 68 -88.6082 69 -88.5722 70 -88.3330
71 -88.3571 72 -88.1969 73 -88.6675 74 -88.3354 75 -88.0114
76 -88.7425 77 -88.3634 78 -88.3278 79 -88.3490 80 -89.0112
81 -88.8539 82 -88.3878 83 -88.0406 84 -89.4604 85 -88.5829
86 -88.4623 87 -88.3272 88 -89.0728 89 -88.5454 90 -88.3394
91 -88.0085 92 -88.7111 93 -88.4746 94 -88.4601 95 -88.3758
96 -88.9774 97 -88.4902 98 -88.2884 99 -88.0260 100 -88.5429
101 -88.2282 102 -88.3501 103 -88.3279 104 -89.0137 105 -88.3033
106 -88.3539 107 -88.0270 108 -88.7170 109 -88.3293 110 -88.3246
111 -88.3564 112 -88.2108 113 -89.3554 114 -88.3937 115 -88.0348
116 -89.4745 117 -88.5252 118 -88.4454 119 -88.3852 120 -89.0021
121 -88.6191 122 -88.3256 123 -88.0419 124 -88.7781 125 -88.8355
126 -88.4745 127 -88.3401 128 -89.0407 129-106.5726
E-fermi : 0.6260 XC(G=0): -5.7639 alpha+bet : -6.3099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.0350 2.00000
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209 -1.0797 2.00000
210 -1.0531 2.00000
211 -1.0169 2.00000
212 -1.0016 2.00000
213 -0.9453 2.00000
214 -0.9137 2.00000
215 -0.8964 2.00000
216 -0.8732 2.00000
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220 -0.7507 2.00000
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227 -0.4398 2.00000
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231 -0.2342 2.00000
232 -0.2090 2.00000
233 -0.1994 2.00000
234 -0.1713 2.00000
235 -0.1376 2.00000
236 -0.1158 2.00000
237 -0.0553 2.00002
238 -0.0148 2.00006
239 -0.0125 2.00006
240 0.0375 2.00026
241 0.0539 2.00040
242 0.0653 2.00054
243 0.1128 2.00172
244 0.1253 2.00228
245 0.1476 2.00370
246 0.1766 2.00665
247 0.1896 2.00851
248 0.2155 2.01345
249 0.3589 2.06767
250 0.3641 2.06895
251 0.3756 2.07070
252 0.3945 2.06940
253 0.4140 2.06061
254 0.4269 2.04932
255 0.4809 1.93681
256 0.4867 1.91720
257 0.4923 1.89679
258 0.4979 1.87489
259 0.5078 1.83191
260 0.5294 1.72104
261 0.5464 1.61831
262 0.5483 1.60560
263 0.5548 1.56231
264 0.5675 1.47257
265 0.7308 0.23425
266 0.7899 0.01025
267 0.8772 -0.07063
268 0.9740 -0.03369
269 1.1490 -0.00136
270 1.1889 -0.00051
271 1.3028 -0.00002
272 1.3250 -0.00001
273 1.3543 -0.00000
274 1.3668 -0.00000
275 1.3872 -0.00000
276 1.4586 -0.00000
277 1.4625 -0.00000
278 1.4723 -0.00000
279 1.5010 -0.00000
280 1.5283 -0.00000
281 1.5978 -0.00000
282 1.6126 -0.00000
283 1.7152 -0.00000
284 1.9107 -0.00000
285 1.9226 -0.00000
286 2.0754 -0.00000
287 2.0854 -0.00000
288 2.0984 -0.00000
289 2.1081 -0.00000
290 2.1492 -0.00000
291 2.2193 -0.00000
292 2.2626 -0.00000
293 2.2870 -0.00000
294 2.3139 -0.00000
295 2.3283 -0.00000
296 2.3854 -0.00000
297 2.3959 -0.00000
298 2.4741 -0.00000
299 2.5043 -0.00000
300 2.5791 -0.00000
301 2.5979 -0.00000
302 2.6274 -0.00000
303 2.6517 -0.00000
304 2.6711 -0.00000
305 2.7252 -0.00000
306 2.7491 -0.00000
307 2.7719 -0.00000
308 2.8101 -0.00000
309 2.8512 -0.00000
310 2.8814 -0.00000
311 2.9014 -0.00000
312 2.9074 -0.00000
313 2.9542 -0.00000
314 2.9923 -0.00000
315 3.0012 -0.00000
316 3.0463 -0.00000
317 3.0723 -0.00000
318 3.0772 -0.00000
319 3.0929 -0.00000
320 3.1202 -0.00000
321 3.1289 -0.00000
322 3.1566 -0.00000
323 3.1675 -0.00000
324 3.2098 -0.00000
325 3.2165 -0.00000
326 3.2346 -0.00000
327 3.2710 -0.00000
328 3.2968 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.035 26.561 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002
26.561 37.067 -0.002 -0.000 -0.001 -0.004 -0.000 -0.003
-0.002 -0.002 4.270 -0.000 0.000 7.962 -0.001 0.000
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-0.001 -0.001 0.000 -0.000 4.270 0.000 -0.000 7.962
-0.003 -0.004 7.962 -0.001 0.000 14.855 -0.001 0.001
-0.000 -0.000 -0.001 7.963 -0.000 -0.001 14.857 -0.000
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total augmentation occupancy for first ion, spin component: 1
5.857 -2.255 -0.030 0.021 0.026 0.015 -0.016 -0.009
-2.255 1.000 0.049 -0.021 -0.003 -0.018 0.014 0.001
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1165: real time 0.1237
FORLOC: cpu time 0.2397: real time 0.2397
FORNL : cpu time 0.4185: real time 0.4216
STRESS: cpu time 1.2793: real time 1.2839
FORCOR: cpu time 0.4580: real time 0.4579
FORHAR: cpu time 0.2786: real time 0.2785
MIXING: cpu time 0.0085: real time 0.0085
OFIELD: cpu time 0.0001: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 123.65178 123.65178 123.65178
Ewald 37501.19498 38831.14970-48000.84653 -10.23001 -118.66891 86.77582
Hartree 41102.87986 41735.18745-39890.91461 -8.03603 -68.81201 20.92146
E(xc) -1670.16806 -1671.61489 -1670.49718 -0.01974 -0.09171 -0.46220
Local -85154.40979-87209.22493 81340.95587 18.40575 187.74661 -117.80479
n-local 5045.80424 5147.60158 5020.05691 0.04861 -4.04459 16.59320
augment -575.46675 -593.68816 -577.65817 0.01028 0.88365 -1.74673
Kinetic 3599.26615 3680.58672 3648.54178 0.33531 4.76804 -5.28209
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.2475974 43.6492371 -6.7101594 0.5141662 1.7810676 -1.0053120
in kB -8.8683131 14.2065774 -2.1839648 0.1673464 0.5796865 -0.3272003
external PRESSURE = 1.0514332 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 245.34
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.801E+01 -.126E+02 -.136E+03 0.841E+01 0.132E+02 0.136E+03 -.393E+00 -.627E+00 -.125E-01 -.436E-03 -.201E-02 0.617E-02
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0.316E+02 0.440E+01 -.250E+03 -.295E+02 -.408E+01 0.249E+03 -.205E+01 -.300E+00 0.423E+00 0.442E-05 0.160E-02 -.395E-03
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-----------------------------------------------------------------------------------------------
0.153E+02 0.373E+01 -.666E+02 0.178E-12 -.107E-13 0.512E-12 -.152E+02 -.373E+01 0.663E+02 -.405E-02 0.114E-01 0.339E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96603 1.97759 12.50879 0.007704 0.026256 0.000185
2.88020 1.92013 8.39306 -0.131257 -0.002094 -0.002532
0.96007 1.92013 7.02047 0.003001 -0.001641 -0.114931
2.84753 1.75834 13.92387 0.020048 0.011058 -0.003553
0.95697 -0.01353 11.17733 0.019021 -0.009065 0.001070
2.88020 0.00000 9.74976 -0.382790 -0.030579 -0.041865
0.96007 0.00000 5.64686 0.028950 -0.007604 0.102510
2.30136 -0.04775 15.38508 -0.010541 0.013219 -0.012854
0.93543 5.71939 12.58756 0.010159 0.002223 0.004868
2.88020 5.76040 8.39306 -0.042411 -0.015260 0.045336
0.96007 5.76040 7.02047 -0.016801 -0.037984 0.023138
2.95250 5.68362 13.85878 0.008462 -0.003715 0.002088
0.96165 3.86084 11.11754 0.003659 0.021802 -0.000124
2.88020 3.84027 9.74976 0.007485 -0.025946 0.003007
0.96007 3.84027 5.64686 0.043494 0.007272 0.057995
3.94286 3.70657 14.59423 0.006228 -0.003548 0.012705
0.96566 9.54641 12.59216 0.006994 -0.003673 0.006685
2.88020 9.60067 8.39306 -0.013638 0.007428 0.067510
0.96007 9.60067 7.02047 -0.042092 0.048852 0.080312
2.97893 9.57153 13.85230 0.009953 0.019325 0.009582
0.94928 7.63510 11.18805 0.007807 -0.001365 0.003547
2.88020 7.68054 9.74976 -0.319688 -0.022333 0.050301
0.96007 7.68054 5.64686 0.018287 -0.007211 -0.118421
4.02108 7.61578 14.58509 -0.001381 0.001621 -0.012734
0.97074 13.33560 12.48890 -0.000013 -0.014532 0.002040
2.88020 13.44094 8.39306 -0.148698 0.009107 0.026629
0.96007 13.44094 7.02047 -0.026589 0.072218 -0.095154
2.84636 13.51598 13.91968 0.005885 0.014429 -0.010061
0.95053 11.44117 11.13485 0.002463 -0.009955 0.002940
2.88020 11.52081 9.74976 -0.042292 -0.101615 0.041901
0.96007 11.52081 5.64686 0.023959 -0.013281 0.030058
3.93151 11.55928 14.60269 0.006125 0.005790 0.004451
4.79824 1.80035 12.50633 0.005899 0.008773 -0.012619
6.72047 1.92013 8.39306 0.125327 0.014801 -0.000910
4.80034 1.92013 7.02047 0.025546 -0.018222 -0.009219
6.71862 1.96180 13.87385 -0.009281 0.006364 -0.004330
4.79420 -0.01598 11.05146 0.001827 0.003746 0.009729
6.72047 0.00000 9.74976 0.304871 -0.044811 0.046042
4.80034 0.00000 5.64686 0.010025 -0.007905 0.001547
7.69175 -0.04265 14.61322 -0.010317 0.004977 -0.000013
4.85576 5.72233 12.37432 -0.001129 -0.001877 0.001602
6.72047 5.76040 8.39306 0.045904 0.001205 0.027743
4.80034 5.76040 7.02047 -0.016848 -0.004620 -0.059533
6.62626 5.70061 13.93474 0.001995 0.011905 -0.002335
4.79598 3.74316 11.11803 0.004931 0.007808 0.002732
6.72047 3.84027 9.74976 -0.044208 -0.055655 0.043945
4.80034 3.84027 5.64686 0.001812 0.022381 0.009741
6.16871 3.78935 15.29169 -0.005427 0.010502 0.001901
4.85360 9.60178 12.35611 0.004497 0.006200 -0.008209
6.72047 9.60067 8.39306 0.014428 -0.013970 0.051816
4.80034 9.60067 7.02047 -0.018786 0.000138 -0.022374
6.60001 9.57701 13.93679 0.001391 0.004640 0.002747
4.80825 7.66013 11.06114 0.004993 0.004254 -0.004909
6.72047 7.68054 9.74976 0.392748 0.004723 0.012341
4.80034 7.68054 5.64686 0.040144 -0.003573 0.086117
6.22767 7.63524 15.26463 0.001895 0.009611 0.008105
4.79296 13.52761 12.50380 0.008077 -0.004309 -0.018840
6.72047 13.44094 8.39306 0.145057 -0.014432 0.009816
4.80034 13.44094 7.02047 0.024099 0.015127 0.011878
6.70235 13.32085 13.87909 -0.001992 -0.000267 0.002621
4.79833 11.58883 11.12203 0.001550 0.000286 -0.004837
6.72047 11.52081 9.74976 0.045987 -0.080131 0.086644
4.80034 11.52081 5.64686 -0.001030 -0.035320 -0.024820
6.15223 11.49219 15.29548 0.010866 0.006955 0.006914
8.65594 1.97724 12.48348 -0.018150 0.002783 0.016752
10.56074 1.92013 8.39306 -0.157234 0.000550 -0.043718
8.64061 1.92013 7.02047 -0.047868 0.009256 -0.111479
10.49700 1.71802 13.94364 -0.011041 0.008299 -0.003659
8.64267 -0.03147 11.18114 -0.005083 0.001396 -0.003380
10.56074 0.00000 9.74976 -0.473176 0.011725 -0.044751
8.64061 0.00000 5.64686 0.015130 -0.003837 0.082092
9.90823 -0.08492 15.36762 -0.017290 0.014416 0.007999
8.61689 5.71669 12.60022 0.003163 0.010118 -0.008816
10.56074 5.76040 8.39306 0.057194 -0.035544 0.013779
8.64061 5.76040 7.02047 0.029301 -0.029371 0.029012
10.68729 5.64194 13.77956 -0.010858 0.008675 -0.008071
8.64569 3.87171 11.11580 -0.004946 0.002920 0.003551
10.56074 3.84027 9.74976 -0.080967 -0.110862 -0.047167
8.64061 3.84027 5.64686 0.011229 -0.017551 0.043756
11.60326 3.65561 14.61693 -0.021563 0.027369 0.010543
8.60513 9.54112 12.62968 0.004574 0.005784 -0.000951
10.56074 9.60067 8.39306 0.199777 -0.008099 0.056427
8.64061 9.60067 7.02047 0.005819 0.041393 0.083296
10.48953 9.49055 14.18447 -0.003803 -0.002288 -0.006745
8.64305 7.63867 11.20208 -0.005648 0.007397 0.006647
10.56074 7.68054 9.74976 -0.578388 0.031724 0.229123
8.64061 7.68054 5.64686 -0.016492 -0.009977 -0.096685
11.28498 7.48793 15.21193 -0.001177 -0.004509 -0.000886
8.64466 13.31524 12.49092 -0.009783 0.013575 0.011219
10.56074 13.44094 8.39306 -0.172762 -0.002011 -0.079164
8.64061 13.44094 7.02047 -0.042536 0.085772 -0.098389
10.52969 13.49146 13.91895 0.001444 0.011778 -0.007432
8.65449 11.41623 11.14121 -0.004799 0.022863 0.009251
10.56074 11.52081 9.74976 -0.513593 -0.013895 -0.200994
8.64061 11.52081 5.64686 0.020765 -0.003800 0.032094
11.25566 11.54047 15.16134 -0.011926 0.007217 0.009686
12.47845 1.80263 12.58217 0.003458 0.011971 0.007946
14.40101 1.92013 8.39306 0.145606 0.038369 -0.062970
12.48088 1.92013 7.02047 0.043810 -0.025272 0.034506
14.40905 1.94855 13.93072 -0.001193 0.015342 -0.006938
12.47800 0.11817 11.02464 0.000201 0.008586 -0.000221
14.40101 0.00000 9.74976 0.416428 0.050222 0.003058
12.48088 0.00000 5.64686 0.004723 -0.004222 -0.048003
0.05777 -0.02428 14.68849 0.019458 0.019892 -0.036995
12.52282 5.49448 12.30107 -0.009324 0.031518 -0.011437
14.40101 5.76040 8.39306 -0.050999 -0.018103 0.007510
12.48088 5.76040 7.02047 -0.011527 0.012078 -0.018723
14.28265 5.53791 13.86677 -0.004578 0.016352 -0.008695
12.48099 3.59546 11.07448 -0.000650 -0.003239 0.008988
14.40101 3.84027 9.74976 0.080079 -0.201482 -0.048908
12.48088 3.84027 5.64686 -0.022172 0.012870 -0.020277
13.83888 3.74586 15.39326 -0.016418 0.009409 0.022793
12.51393 8.13863 13.20405 -0.002762 -0.006112 -0.018527
14.40101 9.60067 8.39306 -0.164914 -0.023745 0.062567
12.48088 9.60067 7.02047 -0.019195 -0.007266 -0.020536
14.51136 9.49782 14.20931 -0.001321 0.000524 -0.000018
12.48805 7.39955 11.01058 -0.007774 0.007557 -0.004103
14.40101 7.68054 9.74976 0.546921 0.069800 0.111325
12.48088 7.68054 5.64686 0.040332 -0.005898 0.053658
13.74782 7.47667 15.17777 0.011154 0.002091 0.004213
12.45900 13.78737 12.55196 0.007269 0.023321 -0.000365
14.40101 13.44094 8.39306 0.178559 -0.014475 -0.114284
12.48088 13.44094 7.02047 0.029983 0.006069 0.066598
14.39343 13.39196 13.86898 0.000869 0.017031 -0.014330
12.47947 12.11714 10.87178 0.007755 0.004159 -0.003449
14.40101 11.52081 9.74976 0.472277 0.065821 -0.229135
12.48088 11.52081 5.64686 0.014776 -0.027384 -0.049764
13.71879 11.52541 15.23852 -0.011720 -0.000814 0.017365
12.51345 10.73628 12.91453 -0.014770 0.023264 0.016550
-----------------------------------------------------------------------------------
total drift: 0.027861 0.007087 0.025467
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -640.8943800095 eV
energy without entropy= -640.8934208302 energy(sigma->0) = -640.89406028
d Force = 0.2317111E-02[ 0.132E-02, 0.331E-02] d Energy = 0.2295582E-02 0.215E-04
d Force =-0.2236914E+01[-0.223E+01,-0.224E+01] d Ewald =-0.2236916E+01 0.184E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2500: real time 0.2499
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002296 1 .order -0.002317 -0.003312 -0.001322
(g-gl).g = 0.195E-02 g.g = 0.198E-02 gl.gl = 0.221E-02
g(Force) = 0.198E-02 g(Stress)= 0.000E+00 ortho =-0.692E-05
gamma = 0.87994
trial = 1.67438
opt step = 2.78653 (harmonic = 2.78653) maximal distance =0.01396862
next E = -640.894841 (d E = -0.00276)
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 20.5359: real time 20.6653
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 14.9 %
volume of typ 2: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.731 0.902 0.066 1.699
2 0.731 0.911 0.064 1.706
3 0.729 0.923 0.061 1.713
4 0.731 0.895 0.063 1.689
5 0.727 0.893 0.056 1.676
6 0.726 0.930 0.062 1.718
7 0.827 0.719 0.030 1.577
8 0.792 0.810 0.045 1.647
9 0.722 0.903 0.059 1.683
10 0.730 0.913 0.064 1.707
11 0.728 0.923 0.061 1.713
12 0.732 0.920 0.059 1.711
13 0.726 0.929 0.061 1.716
14 0.726 0.928 0.062 1.716
15 0.827 0.720 0.030 1.577
16 0.778 0.823 0.055 1.656
17 0.724 0.889 0.058 1.671
18 0.729 0.913 0.064 1.706
19 0.729 0.922 0.062 1.713
20 0.730 0.925 0.059 1.715
21 0.725 0.902 0.058 1.685
22 0.727 0.922 0.061 1.710
23 0.830 0.718 0.031 1.579
24 0.780 0.816 0.059 1.655
25 0.730 0.904 0.066 1.700
26 0.730 0.912 0.064 1.706
27 0.729 0.922 0.061 1.713
28 0.731 0.896 0.063 1.690
29 0.727 0.922 0.060 1.708
30 0.727 0.922 0.061 1.710
31 0.828 0.719 0.030 1.577
32 0.778 0.823 0.055 1.656
33 0.731 0.903 0.068 1.702
34 0.732 0.911 0.064 1.707
35 0.728 0.922 0.061 1.711
36 0.729 0.905 0.063 1.698
37 0.730 0.958 0.066 1.754
38 0.727 0.925 0.062 1.714
39 0.828 0.720 0.030 1.578
40 0.781 0.817 0.052 1.649
41 0.745 0.894 0.073 1.712
42 0.730 0.913 0.064 1.706
43 0.728 0.922 0.061 1.712
44 0.730 0.887 0.064 1.681
45 0.729 0.919 0.062 1.709
46 0.726 0.927 0.061 1.714
47 0.828 0.720 0.030 1.578
48 0.789 0.820 0.045 1.653
49 0.745 0.900 0.073 1.719
50 0.729 0.914 0.064 1.707
51 0.729 0.922 0.061 1.712
52 0.730 0.887 0.065 1.682
53 0.727 0.953 0.065 1.745
54 0.727 0.926 0.062 1.714
55 0.828 0.718 0.030 1.576
56 0.788 0.830 0.046 1.664
57 0.731 0.905 0.067 1.704
58 0.731 0.912 0.064 1.707
59 0.728 0.922 0.061 1.712
60 0.730 0.904 0.063 1.697
61 0.727 0.922 0.062 1.711
62 0.727 0.920 0.061 1.708
63 0.829 0.718 0.031 1.578
64 0.787 0.823 0.045 1.655
65 0.731 0.904 0.066 1.701
66 0.730 0.913 0.064 1.707
67 0.729 0.922 0.061 1.713
68 0.733 0.894 0.065 1.693
69 0.727 0.892 0.056 1.675
70 0.726 0.932 0.063 1.721
71 0.827 0.720 0.030 1.577
72 0.787 0.823 0.045 1.655
73 0.723 0.903 0.058 1.684
74 0.729 0.913 0.064 1.706
75 0.729 0.922 0.062 1.713
76 0.733 0.904 0.061 1.699
77 0.725 0.931 0.061 1.718
78 0.727 0.929 0.063 1.718
79 0.827 0.720 0.030 1.577
80 0.780 0.817 0.055 1.651
81 0.727 0.883 0.055 1.666
82 0.730 0.911 0.064 1.705
83 0.729 0.921 0.062 1.712
84 0.753 0.832 0.063 1.647
85 0.725 0.898 0.056 1.679
86 0.727 0.923 0.062 1.712
87 0.829 0.718 0.031 1.578
88 0.798 0.798 0.056 1.653
89 0.730 0.902 0.066 1.699
90 0.730 0.912 0.065 1.707
91 0.729 0.922 0.061 1.713
92 0.734 0.880 0.062 1.676
93 0.727 0.920 0.059 1.706
94 0.726 0.934 0.066 1.726
95 0.828 0.718 0.030 1.577
96 0.791 0.802 0.048 1.640
97 0.731 0.922 0.073 1.726
98 0.730 0.914 0.064 1.707
99 0.728 0.923 0.061 1.713
100 0.730 0.904 0.063 1.697
101 0.730 0.972 0.075 1.778
102 0.727 0.931 0.063 1.720
103 0.830 0.718 0.031 1.579
104 0.781 0.817 0.051 1.649
105 0.739 0.947 0.084 1.770
106 0.729 0.912 0.065 1.705
107 0.729 0.923 0.061 1.713
108 0.737 0.881 0.064 1.681
109 0.730 0.946 0.071 1.747
110 0.726 0.930 0.062 1.718
111 0.829 0.719 0.030 1.578
112 0.802 0.800 0.045 1.646
113 0.758 0.860 0.091 1.709
114 0.729 0.911 0.064 1.705
115 0.729 0.923 0.061 1.713
116 0.751 0.838 0.065 1.654
117 0.733 0.952 0.071 1.756
118 0.726 0.930 0.063 1.719
119 0.828 0.719 0.030 1.577
120 0.795 0.813 0.057 1.665
121 0.735 0.920 0.072 1.727
122 0.730 0.913 0.065 1.708
123 0.729 0.922 0.062 1.713
124 0.730 0.903 0.061 1.694
125 0.752 0.916 0.069 1.738
126 0.726 0.935 0.065 1.726
127 0.830 0.718 0.031 1.578
128 0.795 0.792 0.048 1.635
129 1.049 1.098 9.944 12.092
--------------------------------------------------
tot 97.01 113.34 17.36 227.71
total amount of memory used by VASP MPI-rank0 165145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10459. kBytes
fftplans : 20721. kBytes
grid : 44121. kBytes
one-center: 2006. kBytes
wavefun : 57838. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 2773.923
User time (sec): 2148.198
System time (sec): 625.725
Elapsed time (sec): 2803.242
Maximum memory used (kb): 625364.
Average memory used (kb): 0.
Minor page faults: 553676
Major page faults: 0
Voluntary context switches: 192285