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 2021.06.20 20:29:09
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 H 15Jun2001
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 H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06
0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06
1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06
1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (will be added to EATOM!!)
POSCAR: No title
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 0.064 0.131 0.601- 13 2.34 100 2.37 4 2.40 5 2.41
2 0.188 0.125 0.403- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.338- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.191 0.134 0.668- 8 2.33 33 2.36 16 2.38 1 2.40
5 0.063 0.001 0.537- 6 2.39 102 2.40 25 2.40 1 2.41
6 0.188 0.000 0.468- 37 2.31 26 2.35 2 2.35 5 2.39
7 0.063 0.000 0.272- 3 2.36 27 2.36
8 0.130 0.004 0.705- 104 2.31 4 2.33 28 2.33
9 0.064 0.375 0.605- 21 2.37 13 2.38 108 2.38 12 2.39
10 0.188 0.375 0.403- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.338- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.194 0.366 0.669- 24 2.32 16 2.38 41 2.39 9 2.39
13 0.063 0.254 0.534- 1 2.34 14 2.36 110 2.36 9 2.38
14 0.188 0.250 0.468- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.272- 3 2.36 11 2.36
16 0.229 0.249 0.739- 48 2.36 12 2.38 4 2.38
17 0.063 0.624 0.602- 21 2.36 29 2.36 116 2.37 20 2.37
18 0.188 0.625 0.403- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.338- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.623 0.665- 32 2.32 24 2.33 17 2.37 49 2.41
21 0.063 0.498 0.537- 17 2.36 9 2.37 22 2.39 118 2.40
22 0.188 0.500 0.468- 53 2.33 18 2.35 10 2.35 21 2.39
23 0.063 0.500 0.272- 11 2.36 19 2.36
24 0.258 0.496 0.701- 12 2.32 20 2.33 56 2.33
25 0.062 0.869 0.599- 29 2.33 124 2.36 28 2.36 5 2.40
26 0.188 0.875 0.403- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.338- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.187 0.875 0.665- 8 2.33 32 2.34 25 2.36 57 2.38
29 0.062 0.746 0.533- 25 2.33 126 2.35 30 2.35 17 2.36
30 0.188 0.750 0.468- 29 2.35 26 2.35 18 2.35 61 2.36
31 0.063 0.750 0.272- 19 2.36 27 2.36
32 0.258 0.749 0.702- 20 2.32 64 2.33 28 2.34
33 0.312 0.120 0.599- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.403- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.338- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.439 0.125 0.663- 40 2.35 48 2.35 65 2.36 33 2.37
37 0.312 0.001 0.531- 6 2.31 33 2.32 38 2.32 57 2.33
38 0.438 0.000 0.468- 37 2.32 34 2.35 58 2.35 69 2.39
39 0.313 0.000 0.272- 35 2.36 59 2.36
40 0.500 0.997 0.705- 60 2.34 72 2.34 36 2.35
41 0.313 0.374 0.595- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.403- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.338- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.433 0.384 0.667- 48 2.32 56 2.38 73 2.38 41 2.39
45 0.312 0.246 0.534- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.468- 34 2.35 42 2.35 45 2.36 77 2.36
47 0.313 0.250 0.272- 35 2.36 43 2.36
48 0.375 0.253 0.703- 44 2.32 36 2.35 16 2.36
49 0.316 0.626 0.594- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.403- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.338- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.430 0.624 0.669- 49 2.35 64 2.39 56 2.39 81 2.39
53 0.313 0.500 0.531- 54 2.32 22 2.33 49 2.34 41 2.35
54 0.438 0.500 0.468- 53 2.32 50 2.35 42 2.35 85 2.39
55 0.313 0.500 0.272- 43 2.36 51 2.36
56 0.401 0.502 0.737- 24 2.33 44 2.38 52 2.39
57 0.314 0.882 0.599- 37 2.33 60 2.36 28 2.38 61 2.38
58 0.438 0.875 0.403- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.338- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.436 0.868 0.667- 40 2.34 57 2.36 64 2.37 89 2.40
61 0.313 0.754 0.534- 49 2.34 62 2.35 30 2.36 57 2.38
62 0.438 0.750 0.468- 61 2.35 58 2.35 50 2.35 93 2.37
63 0.313 0.750 0.272- 51 2.36 59 2.36
64 0.402 0.748 0.735- 32 2.33 60 2.37 52 2.39
65 0.564 0.132 0.598- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.403- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.338- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.684 0.117 0.668- 80 2.33 65 2.36 72 2.38 97 2.40
69 0.562 0.000 0.536- 38 2.39 70 2.39 65 2.39 89 2.40
70 0.688 0.000 0.468- 101 2.33 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.272- 67 2.36 91 2.36
72 0.645 0.001 0.738- 40 2.34 92 2.38 68 2.38
73 0.563 0.377 0.604- 85 2.37 77 2.38 44 2.38 76 2.38
74 0.688 0.375 0.403- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.338- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.384 0.666- 80 2.32 105 2.37 73 2.38 88 2.39
77 0.563 0.256 0.534- 65 2.33 78 2.36 46 2.36 73 2.38
78 0.688 0.250 0.468- 66 2.35 74 2.35 77 2.36 109 2.37
79 0.563 0.250 0.272- 67 2.36 75 2.36
80 0.744 0.249 0.701- 112 2.31 76 2.32 68 2.33
81 0.561 0.624 0.606- 85 2.38 93 2.38 84 2.39 52 2.39
82 0.688 0.625 0.403- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.338- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.692 0.616 0.667- 96 2.33 113 2.37 81 2.39 88 2.40
85 0.562 0.501 0.537- 73 2.37 81 2.38 54 2.39 86 2.40
86 0.688 0.500 0.468- 117 2.32 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.272- 75 2.36 83 2.36
88 0.724 0.500 0.739- 120 2.35 76 2.39 84 2.40
89 0.562 0.870 0.600- 93 2.35 92 2.36 60 2.40 69 2.40
90 0.688 0.875 0.403- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.338- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.683 0.884 0.669- 96 2.33 89 2.36 72 2.38 121 2.40
93 0.563 0.746 0.535- 89 2.35 62 2.37 94 2.37 81 2.38
94 0.688 0.750 0.468- 82 2.35 90 2.35 125 2.36 93 2.37
95 0.563 0.750 0.272- 83 2.36 91 2.36
96 0.733 0.751 0.708- 128 2.29 84 2.33 92 2.33
97 0.813 0.119 0.603- 101 2.36 100 2.38 68 2.40 109 2.40
98 0.938 0.125 0.403- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.338- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.940 0.123 0.669- 112 2.36 104 2.36 1 2.37 97 2.38
101 0.813 0.000 0.532- 102 2.33 70 2.33 97 2.36 121 2.37
102 0.938 0.000 0.468- 101 2.33 98 2.35 122 2.35 5 2.40
103 0.813 0.000 0.272- 99 2.36 123 2.36
104 0.983 0.002 0.730- 8 2.31 124 2.35 100 2.36
105 0.811 0.374 0.594- 117 2.34 109 2.35 76 2.37 108 2.39
106 0.938 0.375 0.403- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.338- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.933 0.369 0.665- 120 2.33 112 2.33 9 2.38 105 2.39
109 0.813 0.244 0.534- 105 2.35 110 2.36 78 2.37 97 2.40
110 0.938 0.250 0.468- 98 2.35 106 2.35 109 2.36 13 2.36
111 0.813 0.250 0.272- 99 2.36 107 2.36
112 0.891 0.247 0.725- 80 2.31 108 2.33 100 2.36
113 0.810 0.627 0.594- 125 2.34 117 2.35 84 2.37 116 2.39
114 0.938 0.625 0.403- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.338- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.933 0.625 0.664- 128 2.32 120 2.34 17 2.37 113 2.39
117 0.812 0.501 0.531- 86 2.32 118 2.32 105 2.34 113 2.35
118 0.938 0.500 0.468- 117 2.32 114 2.35 106 2.35 21 2.40
119 0.813 0.500 0.272- 107 2.36 115 2.36
120 0.867 0.497 0.700- 108 2.33 116 2.34 88 2.35
121 0.812 0.880 0.604- 101 2.37 124 2.40 125 2.40 92 2.40
122 0.938 0.875 0.403- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.338- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.941 0.881 0.668- 128 2.33 104 2.35 25 2.36 121 2.40
125 0.812 0.756 0.534- 113 2.34 94 2.36 126 2.36 121 2.40
126 0.938 0.750 0.468- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.813 0.750 0.272- 115 2.36 123 2.36
128 0.882 0.753 0.709- 96 2.29 116 2.32 124 2.33
129 0.752 0.755 0.898- 132 1.47 133 1.49 130 1.50 131 1.51
130 0.775 0.661 0.905- 129 1.50
131 0.663 0.763 0.869- 129 1.51
132 0.817 0.800 0.857- 129 1.47
133 0.753 0.793 0.964- 129 1.49
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)
0.063527020 0.131145280 0.601321520
0.187555240 0.125132170 0.403406470
0.062555240 0.125132170 0.337612420
0.190703180 0.133890900 0.668114120
0.062618400 0.000679680 0.537046670
0.187555240 0.000132170 0.468439080
0.062555240 0.000132170 0.271769610
0.129784860 0.004241020 0.705176800
0.064129860 0.374692050 0.604976540
0.187555240 0.375132170 0.403406470
0.062555240 0.375132170 0.337612420
0.193609560 0.366246700 0.668583290
0.062729370 0.253533260 0.534165600
0.187555240 0.250132170 0.468439080
0.062555240 0.250132170 0.271769610
0.229307230 0.249441850 0.738709260
0.063097450 0.623728520 0.602179020
0.187555240 0.625132170 0.403406470
0.062555240 0.625132170 0.337612420
0.192100280 0.622852030 0.664917280
0.062838810 0.498375460 0.536765150
0.187555240 0.500132170 0.468439080
0.062555240 0.500132170 0.271769610
0.257553070 0.495590440 0.701456660
0.062426370 0.868651780 0.598690220
0.187555240 0.875132170 0.403406470
0.062555240 0.875132170 0.337612420
0.187431910 0.874907560 0.664603380
0.062458110 0.745838510 0.533187270
0.187555240 0.750132170 0.468439080
0.062555240 0.750132170 0.271769610
0.257796820 0.749486150 0.701660370
0.311611320 0.119757330 0.599162390
0.437555240 0.125132170 0.403406470
0.312555240 0.125132170 0.337612420
0.438630920 0.124856420 0.663490310
0.312392420 0.001016270 0.530581260
0.437555240 0.000132170 0.468439080
0.312555240 0.000132170 0.271769610
0.499856190 0.996586750 0.704608670
0.312741090 0.374390330 0.595020010
0.437555240 0.375132170 0.403406470
0.312555240 0.375132170 0.337612420
0.433124030 0.383965280 0.667130150
0.312145190 0.246414900 0.533595020
0.437555240 0.250132170 0.468439080
0.312555240 0.250132170 0.271769610
0.374568830 0.253014960 0.702539700
0.316138530 0.626296140 0.594029000
0.437555240 0.625132170 0.403406470
0.312555240 0.625132170 0.337612420
0.430240300 0.623779950 0.668946780
0.312777140 0.500073250 0.531102790
0.437555240 0.500132170 0.468439080
0.312555240 0.500132170 0.271769610
0.401476110 0.501939230 0.737062910
0.313758890 0.881506760 0.599102300
0.437555240 0.875132170 0.403406470
0.312555240 0.875132170 0.337612420
0.435630950 0.868010610 0.667313010
0.312869290 0.754452510 0.533536570
0.437555240 0.750132170 0.468439080
0.312555240 0.750132170 0.271769610
0.402419840 0.748069120 0.734762080
0.564031820 0.131547830 0.598067700
0.687555240 0.125132170 0.403406470
0.562555240 0.125132170 0.337612420
0.683663740 0.117045630 0.668031150
0.562462250 0.000327460 0.536386020
0.687555240 0.000132170 0.468439080
0.562555240 0.000132170 0.271769610
0.645134950 0.000992300 0.738335120
0.562653400 0.377345410 0.604414170
0.687555240 0.375132170 0.403406470
0.562555240 0.375132170 0.337612420
0.692912760 0.383549610 0.666355590
0.562822050 0.255677650 0.533990140
0.687555240 0.250132170 0.468439080
0.562555240 0.250132170 0.271769610
0.743640850 0.248965580 0.700826750
0.560611950 0.624275700 0.606055540
0.687555240 0.625132170 0.403406470
0.562555240 0.625132170 0.337612420
0.692211520 0.616482220 0.666571300
0.562076950 0.501375900 0.536839810
0.687555240 0.500132170 0.468439080
0.562555240 0.500132170 0.271769610
0.724080860 0.499757050 0.739289490
0.561968610 0.870131030 0.599975080
0.687555240 0.875132170 0.403406470
0.562555240 0.875132170 0.337612420
0.683468130 0.883984340 0.668840770
0.562531480 0.745703780 0.534842760
0.687555240 0.750132170 0.468439080
0.562555240 0.750132170 0.271769610
0.733385360 0.750884170 0.707974330
0.812641280 0.119024960 0.603098140
0.937555240 0.125132170 0.403406470
0.812555240 0.125132170 0.337612420
0.939604520 0.123238130 0.668600890
0.812840570 0.000202320 0.531696150
0.937555240 0.000132170 0.468439080
0.812555240 0.000132170 0.271769610
0.983364280 0.001592160 0.729801850
0.811304400 0.374437940 0.593648190
0.937555240 0.375132170 0.403406470
0.812555240 0.375132170 0.337612420
0.932804030 0.368662620 0.665436140
0.812877640 0.244494510 0.534344280
0.937555240 0.250132170 0.468439080
0.812555240 0.250132170 0.271769610
0.890699850 0.247074330 0.724913820
0.809929410 0.626996730 0.593711450
0.937555240 0.625132170 0.403406470
0.812555240 0.625132170 0.337612420
0.933224720 0.625049010 0.663760650
0.812403600 0.500527520 0.530764350
0.937555240 0.500132170 0.468439080
0.812555240 0.500132170 0.271769610
0.867426680 0.497099770 0.700021090
0.812014830 0.880388810 0.603635260
0.937555240 0.875132170 0.403406470
0.812555240 0.875132170 0.337612420
0.941477210 0.881360460 0.667658700
0.812389860 0.756039010 0.534162630
0.937555240 0.750132170 0.468439080
0.812555240 0.750132170 0.271769610
0.882244820 0.753204240 0.708521250
0.752393980 0.755480520 0.898046850
0.775465460 0.661149480 0.905338370
0.662889810 0.762635740 0.868759600
0.816816120 0.799559250 0.857035910
0.753290380 0.793367940 0.963745520
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
130 130
131 131
132 132
133 133
----------------------------------------------------------------------------------------
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 = 133
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 302400
max r-space proj IRMAX = 1686 max aug-charges IRDMAX= 2253
dimension x,y,z NGX = 60 NGY = 60 NGZ = 84
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 168
support grid NGXF= 120 NGYF= 120 NGZF= 168
ions per type = 129 4
NGX,Y,Z is equivalent to a cutoff of 6.49, 6.49, 6.69 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 12.99, 13.39 a.u.
SYSTEM = No title
POSCAR = No title
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 = 250.0 eV 18.37 Ry 4.29 a.u. 19.80 19.80 26.90*2*pi/ulx,y,z
ENINI = 250.0 initial cutoff
ENAUG = 400.0 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 = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 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 = 28.09 1.00
Ionic Valenz
ZVAL = 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00
NELECT = 520.0000 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 = 0.0000 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. = 37.01 249.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.773885 1.462431 8.148512 0.598899
Thomas-Fermi vector in A = 1.875825
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
--------------------------------------------------------------------------------------------------------
Static calculation
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 68
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 : 250.00
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)
0.06352702 0.13114528 0.60132152
0.18755524 0.12513217 0.40340647
0.06255524 0.12513217 0.33761242
0.19070318 0.13389090 0.66811412
0.06261840 0.00067968 0.53704667
0.18755524 0.00013217 0.46843908
0.06255524 0.00013217 0.27176961
0.12978486 0.00424102 0.70517680
0.06412986 0.37469205 0.60497654
0.18755524 0.37513217 0.40340647
0.06255524 0.37513217 0.33761242
0.19360956 0.36624670 0.66858329
0.06272937 0.25353326 0.53416560
0.18755524 0.25013217 0.46843908
0.06255524 0.25013217 0.27176961
0.22930723 0.24944185 0.73870926
0.06309745 0.62372852 0.60217902
0.18755524 0.62513217 0.40340647
0.06255524 0.62513217 0.33761242
0.19210028 0.62285203 0.66491728
0.06283881 0.49837546 0.53676515
0.18755524 0.50013217 0.46843908
0.06255524 0.50013217 0.27176961
0.25755307 0.49559044 0.70145666
0.06242637 0.86865178 0.59869022
0.18755524 0.87513217 0.40340647
0.06255524 0.87513217 0.33761242
0.18743191 0.87490756 0.66460338
0.06245811 0.74583851 0.53318727
0.18755524 0.75013217 0.46843908
0.06255524 0.75013217 0.27176961
0.25779682 0.74948615 0.70166037
0.31161132 0.11975733 0.59916239
0.43755524 0.12513217 0.40340647
0.31255524 0.12513217 0.33761242
0.43863092 0.12485642 0.66349031
0.31239242 0.00101627 0.53058126
0.43755524 0.00013217 0.46843908
0.31255524 0.00013217 0.27176961
0.49985619 0.99658675 0.70460867
0.31274109 0.37439033 0.59502001
0.43755524 0.37513217 0.40340647
0.31255524 0.37513217 0.33761242
0.43312403 0.38396528 0.66713015
0.31214519 0.24641490 0.53359502
0.43755524 0.25013217 0.46843908
0.31255524 0.25013217 0.27176961
0.37456883 0.25301496 0.70253970
0.31613853 0.62629614 0.59402900
0.43755524 0.62513217 0.40340647
0.31255524 0.62513217 0.33761242
0.43024030 0.62377995 0.66894678
0.31277714 0.50007325 0.53110279
0.43755524 0.50013217 0.46843908
0.31255524 0.50013217 0.27176961
0.40147611 0.50193923 0.73706291
0.31375889 0.88150676 0.59910230
0.43755524 0.87513217 0.40340647
0.31255524 0.87513217 0.33761242
0.43563095 0.86801061 0.66731301
0.31286929 0.75445251 0.53353657
0.43755524 0.75013217 0.46843908
0.31255524 0.75013217 0.27176961
0.40241984 0.74806912 0.73476208
0.56403182 0.13154783 0.59806770
0.68755524 0.12513217 0.40340647
0.56255524 0.12513217 0.33761242
0.68366374 0.11704563 0.66803115
0.56246225 0.00032746 0.53638602
0.68755524 0.00013217 0.46843908
0.56255524 0.00013217 0.27176961
0.64513495 0.00099230 0.73833512
0.56265340 0.37734541 0.60441417
0.68755524 0.37513217 0.40340647
0.56255524 0.37513217 0.33761242
0.69291276 0.38354961 0.66635559
0.56282205 0.25567765 0.53399014
0.68755524 0.25013217 0.46843908
0.56255524 0.25013217 0.27176961
0.74364085 0.24896558 0.70082675
0.56061195 0.62427570 0.60605554
0.68755524 0.62513217 0.40340647
0.56255524 0.62513217 0.33761242
0.69221152 0.61648222 0.66657130
0.56207695 0.50137590 0.53683981
0.68755524 0.50013217 0.46843908
0.56255524 0.50013217 0.27176961
0.72408086 0.49975705 0.73928949
0.56196861 0.87013103 0.59997508
0.68755524 0.87513217 0.40340647
0.56255524 0.87513217 0.33761242
0.68346813 0.88398434 0.66884077
0.56253148 0.74570378 0.53484276
0.68755524 0.75013217 0.46843908
0.56255524 0.75013217 0.27176961
0.73338536 0.75088417 0.70797433
0.81264128 0.11902496 0.60309814
0.93755524 0.12513217 0.40340647
0.81255524 0.12513217 0.33761242
0.93960452 0.12323813 0.66860089
0.81284057 0.00020232 0.53169615
0.93755524 0.00013217 0.46843908
0.81255524 0.00013217 0.27176961
0.98336428 0.00159216 0.72980185
0.81130440 0.37443794 0.59364819
0.93755524 0.37513217 0.40340647
0.81255524 0.37513217 0.33761242
0.93280403 0.36866262 0.66543614
0.81287764 0.24449451 0.53434428
0.93755524 0.25013217 0.46843908
0.81255524 0.25013217 0.27176961
0.89069985 0.24707433 0.72491382
0.80992941 0.62699673 0.59371145
0.93755524 0.62513217 0.40340647
0.81255524 0.62513217 0.33761242
0.93322472 0.62504901 0.66376065
0.81240360 0.50052752 0.53076435
0.93755524 0.50013217 0.46843908
0.81255524 0.50013217 0.27176961
0.86742668 0.49709977 0.70002109
0.81201483 0.88038881 0.60363526
0.93755524 0.87513217 0.40340647
0.81255524 0.87513217 0.33761242
0.94147721 0.88136046 0.66765870
0.81238986 0.75603901 0.53416263
0.93755524 0.75013217 0.46843908
0.81255524 0.75013217 0.27176961
0.88224482 0.75320424 0.70852125
0.75239398 0.75548052 0.89804685
0.77546546 0.66114948 0.90533837
0.66288981 0.76263574 0.86875960
0.81681612 0.79955925 0.85703591
0.75329038 0.79336794 0.96374552
position of ions in cartesian coordinates (Angst):
0.97584364 2.01453314 12.54472144
2.88105105 1.92216527 8.41583350
0.96091605 1.92216527 7.04324330
2.92940680 2.05670883 13.93814332
0.96188625 0.01044062 11.20382467
2.88105105 0.00203027 9.77253861
0.96091605 0.00203027 5.66963586
1.99363562 0.06514665 14.71134199
0.98510391 5.75567456 12.62097218
2.88105105 5.76243527 8.41583350
0.96091605 5.76243527 7.04324330
2.97405194 5.62594486 13.94793111
0.96359087 3.89454469 11.14372001
2.88105105 3.84230027 9.77253861
0.96091605 3.84230027 5.66963586
3.52240670 3.83169621 15.41089349
0.96924498 9.58114369 12.56261054
2.88105105 9.60270527 8.41583350
0.96091605 9.60270527 7.04324330
2.95086777 9.56767986 13.87145110
0.96527199 7.65558531 11.19795162
2.88105105 7.68257027 9.77253861
0.96091605 7.68257027 5.66963586
3.95629331 7.61280440 14.63373272
0.95893646 13.34342948 12.48982747
2.88105105 13.44297527 8.41583350
0.96091605 13.44297527 7.04324330
2.87915656 13.43952502 13.86490255
0.95942402 11.45688502 11.12331017
2.88105105 11.52284027 9.77253861
0.96091605 11.52284027 5.66963586
3.96003758 11.51291671 14.63798251
4.78668642 1.83960193 12.49967785
6.72132105 1.92216527 8.41583350
4.80118605 1.92216527 7.04324330
6.73784465 1.91792946 13.84168177
4.79868496 0.01561100 11.06894380
6.72132105 0.00203027 9.77253861
4.80118605 0.00203027 5.66963586
7.67833092 15.30864879 14.69948970
4.80404090 5.75103981 12.41325985
6.72132105 5.76243527 8.41583350
4.80118605 5.76243527 7.04324330
6.65325287 5.89812138 13.91761582
4.79488724 3.78519899 11.13181662
6.72132105 3.84230027 9.77253861
4.80118605 3.84230027 5.66963586
5.75378176 3.88658304 14.65632702
4.85622925 9.62058511 12.39258548
6.72132105 9.60270527 8.41583350
4.80118605 9.60270527 7.04324330
6.60895567 9.58193371 13.95551421
4.80459467 7.68166520 11.07982392
6.72132105 7.68257027 9.77253861
4.80118605 7.68257027 5.66963586
6.16710664 7.71032867 15.37654746
4.81967541 13.54089586 12.49842425
6.72132105 13.44297527 8.41583350
4.80118605 13.44297527 7.04324330
6.69176187 13.33358042 13.92143063
4.80601019 11.58920536 11.13059724
6.72132105 11.52284027 9.77253861
4.80118605 11.52284027 5.66963586
6.18160336 11.49114960 15.32854773
8.66413791 2.02071674 12.47684051
10.56159105 1.92216527 8.41583350
8.64145605 1.92216527 7.04324330
10.50181340 1.79794729 13.93641241
8.64002762 0.00503014 11.19004224
10.56159105 0.00203027 9.77253861
8.64145605 0.00203027 5.66963586
9.90996958 0.01524280 15.40308821
8.64296389 5.79643303 12.60924006
10.56159105 5.76243527 8.41583350
8.64145605 5.76243527 7.04324330
10.64388834 5.89173624 13.90145701
8.64555454 3.92748484 11.14005958
10.56159105 3.84230027 9.77253861
8.64145605 3.84230027 5.66963586
11.42312659 3.82438019 14.62059159
8.61160501 9.58954897 12.64348219
10.56159105 9.60270527 8.41583350
8.64145605 9.60270527 7.04324330
10.63311654 9.46983270 13.90595713
8.63410900 7.70167531 11.19950917
10.56159105 7.68257027 9.77253861
8.64145605 7.68257027 5.66963586
11.12266402 7.67680803 15.42299820
8.63244478 13.36615236 12.51663212
10.56159105 13.44297527 8.41583350
8.64145605 13.44297527 7.04324330
10.49880862 13.57895417 13.95330264
8.64109107 11.45481542 11.15784687
10.56159105 11.52284027 9.77253861
8.64145605 11.52284027 5.66963586
11.26559119 11.53439181 14.76970383
12.48304771 1.82835193 12.58178515
14.40186105 1.92216527 8.41583350
12.48172605 1.92216527 7.04324330
14.43334020 1.89307077 13.94829828
12.48610902 0.00310785 11.09220255
14.40186105 0.00203027 9.77253861
12.48172605 0.00203027 5.66963586
15.10553737 0.02445730 15.22506781
12.46251179 5.75177115 12.38464105
14.40186105 5.76243527 8.41583350
12.48172605 5.76243527 7.04324330
14.32887733 5.66305600 13.88227552
12.48667846 3.75569973 11.14744762
14.40186105 3.84230027 9.77253861
12.48172605 3.84230027 5.66963586
13.68211165 3.79532855 15.12309412
12.44139046 9.63134693 12.38596077
14.40186105 9.60270527 8.41583350
12.48172605 9.60270527 7.04324330
14.33533958 9.60142785 13.84732158
12.47939669 7.68864328 11.07276341
14.40186105 7.68257027 9.77253861
12.48172605 7.68257027 5.66963586
13.32461063 7.63598933 14.60378398
12.47342476 13.52372294 12.59299050
14.40186105 13.44297527 8.41583350
12.48172605 13.44297527 7.04324330
14.46210674 13.53864853 13.92864239
12.47918563 11.61357572 11.14365805
14.40186105 11.52284027 9.77253861
12.48172605 11.52284027 5.66963586
13.55223326 11.57003059 14.78111364
11.55758412 11.60499671 18.73498154
11.91198697 10.15597005 18.88709665
10.18270340 11.71490861 18.12399327
12.54717776 12.28209360 17.87941459
11.57135379 12.18698840 20.10558194
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44177
maximum and minimum number of plane-waves per node : 44177 44177
maximum number of plane-waves: 44177
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 170307. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12496. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0002: real time 0.0002
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 53
(NGX =120 NGY =120 NGZ =168)
gives a total of 80613 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 520.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1604
Maximum index for augmentation-charges 521 (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 0.0248: real time 0.0248
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.5197: real time 0.5195
SETDIJ: cpu time 0.0521: real time 0.0521
EDDAV: cpu time 2.3483: real time 2.7076
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 2.9236: real time 3.2828
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1529362E+04 (-0.1224824E+05)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38213.87999512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.35430445
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.00899792
eigenvalues EBANDS = -423.24968290
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1529.36197415 eV
energy without entropy = 1529.37097207 energy(sigma->0) = 1529.36497346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 4.1205: real time 4.4525
DOS: cpu time 0.0022: real time 0.0022
--------------------------------------------
LOOP: cpu time 4.1232: real time 4.4552
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2024600E+04 (-0.1942216E+04)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38213.87999512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.35430445
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.00027555
eigenvalues EBANDS = -2447.85843109
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.23805166 eV
energy without entropy = -495.23777612 energy(sigma->0) = -495.23795981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 8.9019: real time 9.3204
DOS: cpu time 0.0148: real time 0.0148
--------------------------------------------
LOOP: cpu time 8.9177: real time 9.3364
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1707034E+03 (-0.1658143E+03)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38213.87999512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.35430445
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.15156689
eigenvalues EBANDS = -2618.41052151
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -665.94143344 eV
energy without entropy = -665.78986654 energy(sigma->0) = -665.89091114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 14.9186: real time 15.0204
DOS: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 14.9198: real time 15.0218
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.8291162E+01 (-0.8233057E+01)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38213.87999512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.35430445
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.17145154
eigenvalues EBANDS = -2626.68179850
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.23259507 eV
energy without entropy = -674.06114353 energy(sigma->0) = -674.17544456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 13.7171: real time 13.9747
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1798: real time 0.2543
MIXING: cpu time 0.0251: real time 0.0251
--------------------------------------------
LOOP: cpu time 13.9239: real time 14.2560
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2068009E+00 (-0.2061231E+00)
number of electron 520.0000015 magnetization
augmentation part -30.8529378 magnetization
Broyden mixing:
rms(total) = 0.41022E+01 rms(broyden)= 0.41019E+01
rms(prec ) = 0.42860E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38213.87999512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.35430445
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.17321657
eigenvalues EBANDS = -2626.88683440
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.43939600 eV
energy without entropy = -674.26617943 energy(sigma->0) = -674.38165715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.6213: real time 0.6237
SETDIJ: cpu time 0.0437: real time 0.0437
EDDAV: cpu time 12.4362: real time 13.0529
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1615: real time 0.1729
MIXING: cpu time 0.0242: real time 0.0242
--------------------------------------------
LOOP: cpu time 13.2889: real time 13.9203
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1349440E+02 (-0.2027336E+01)
number of electron 520.0000016 magnetization
augmentation part -30.4646383 magnetization
Broyden mixing:
rms(total) = 0.24411E+01 rms(broyden)= 0.24411E+01
rms(prec ) = 0.25149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3353
2.3353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38465.89099575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.93949173
PAW double counting = 25087.69993632 -22824.47252928
entropy T*S EENTRO = -0.09091316
eigenvalues EBANDS = -2369.60811473
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -660.94499807 eV
energy without entropy = -660.85408491 energy(sigma->0) = -660.91469369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.6184: real time 0.6186
SETDIJ: cpu time 0.0659: real time 0.0659
EDDAV: cpu time 12.1184: real time 12.5832
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1158: real time 0.2439
MIXING: cpu time 0.0222: real time 0.0222
--------------------------------------------
LOOP: cpu time 12.9421: real time 13.5353
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.3684482E+01 (-0.1746981E+01)
number of electron 520.0000011 magnetization
augmentation part -30.0510635 magnetization
Broyden mixing:
rms(total) = 0.51868E+00 rms(broyden)= 0.51863E+00
rms(prec ) = 0.60853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6013
0.7566 2.4460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38663.50663451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.48433292
PAW double counting = 53066.90440871 -50810.78559064
entropy T*S EENTRO = 0.03211843
eigenvalues EBANDS = -2182.77759559
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.26051625 eV
energy without entropy = -657.29263468 energy(sigma->0) = -657.27122239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.6620: real time 0.6624
SETDIJ: cpu time 0.0439: real time 0.0439
EDDAV: cpu time 12.5362: real time 12.9601
DOS: cpu time 0.0014: real time 0.0014
CHARGE: cpu time 0.2580: real time 0.3100
MIXING: cpu time 0.0405: real time 0.0404
--------------------------------------------
LOOP: cpu time 13.5433: real time 14.0195
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1608224E+00 (-0.3967163E+00)
number of electron 520.0000006 magnetization
augmentation part -30.0561336 magnetization
Broyden mixing:
rms(total) = 0.37107E+00 rms(broyden)= 0.37099E+00
rms(prec ) = 0.54357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
2.4557 0.6575 0.6575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38683.44807167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.98310643
PAW double counting = 57218.77003784 -54962.71388376
entropy T*S EENTRO = 0.02554447
eigenvalues EBANDS = -2165.42896931
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.42133860 eV
energy without entropy = -657.44688307 energy(sigma->0) = -657.42985343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.7960: real time 0.7959
SETDIJ: cpu time 0.1469: real time 0.1467
EDDAV: cpu time 12.6758: real time 13.2632
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1808: real time 0.2401
MIXING: cpu time 0.0582: real time 0.0582
--------------------------------------------
LOOP: cpu time 13.8595: real time 14.5060
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.2939515E+00 (-0.2348684E+00)
number of electron 520.0000007 magnetization
augmentation part -30.0634836 magnetization
Broyden mixing:
rms(total) = 0.22879E+00 rms(broyden)= 0.22873E+00
rms(prec ) = 0.30625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1643
2.4446 0.9246 0.9246 0.3633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38686.77305897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.56292232
PAW double counting = 57888.08279676 -55631.82914724
entropy T*S EENTRO = 0.00600178
eigenvalues EBANDS = -2162.40816735
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.12738707 eV
energy without entropy = -657.13338886 energy(sigma->0) = -657.12938767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.9666: real time 0.9677
SETDIJ: cpu time 0.1196: real time 0.1196
EDDAV: cpu time 12.9465: real time 13.3042
DOS: cpu time 0.0633: real time 0.0634
CHARGE: cpu time 0.1538: real time 0.2745
MIXING: cpu time 0.0328: real time 0.0328
--------------------------------------------
LOOP: cpu time 14.2839: real time 14.7637
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.4113624E-01 (-0.8440813E-01)
number of electron 520.0000008 magnetization
augmentation part -30.0734764 magnetization
Broyden mixing:
rms(total) = 0.15379E+00 rms(broyden)= 0.15377E+00
rms(prec ) = 0.19998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
2.3963 1.2333 1.2333 0.5445 0.3016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38690.41170782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.40523940
PAW double counting = 58033.57913673 -55777.07237928
entropy T*S EENTRO = 0.00146927
eigenvalues EBANDS = -2159.13464060
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.08625083 eV
energy without entropy = -657.08772010 energy(sigma->0) = -657.08674059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.7341: real time 0.7354
SETDIJ: cpu time 0.0489: real time 0.0489
EDDAV: cpu time 12.5669: real time 12.9738
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.2184: real time 0.2388
MIXING: cpu time 0.0439: real time 0.0439
--------------------------------------------
LOOP: cpu time 13.6140: real time 14.0426
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1730468E-01 (-0.2705949E-01)
number of electron 520.0000007 magnetization
augmentation part -30.0856745 magnetization
Broyden mixing:
rms(total) = 0.87313E-01 rms(broyden)= 0.87299E-01
rms(prec ) = 0.11992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1130
2.3156 1.4215 1.4215 0.7652 0.4531 0.3010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38698.23084780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.28228875
PAW double counting = 57961.97831594 -55705.15524764
entropy T*S EENTRO = -0.01363446
eigenvalues EBANDS = -2151.72235371
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.06894615 eV
energy without entropy = -657.05531169 energy(sigma->0) = -657.06440133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.8821: real time 0.8850
SETDIJ: cpu time 0.0443: real time 0.0442
EDDAV: cpu time 12.6128: real time 12.8666
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.2468: real time 0.2641
MIXING: cpu time 0.0654: real time 0.0654
--------------------------------------------
LOOP: cpu time 13.8549: real time 14.1289
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1781487E-03 (-0.1156465E-01)
number of electron 520.0000007 magnetization
augmentation part -30.0892159 magnetization
Broyden mixing:
rms(total) = 0.65531E-01 rms(broyden)= 0.65515E-01
rms(prec ) = 0.99590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0733
2.0322 2.0322 1.3712 0.9251 0.5041 0.3486 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38703.88043345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.19325022
PAW double counting = 57831.39751752 -55574.44905459
entropy T*S EENTRO = -0.00630665
eigenvalues EBANDS = -2146.29470718
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.06912430 eV
energy without entropy = -657.06281766 energy(sigma->0) = -657.06702209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 1.2235: real time 1.2238
SETDIJ: cpu time 0.0503: real time 0.0503
EDDAV: cpu time 12.1618: real time 12.2635
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1915: real time 0.2034
MIXING: cpu time 0.0525: real time 0.0525
--------------------------------------------
LOOP: cpu time 13.6816: real time 13.7965
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.4622449E-02 (-0.5139771E-02)
number of electron 520.0000007 magnetization
augmentation part -30.0921797 magnetization
Broyden mixing:
rms(total) = 0.39302E-01 rms(broyden)= 0.39293E-01
rms(prec ) = 0.56838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0524
2.1990 2.1990 1.2558 1.0400 0.6308 0.4883 0.3220 0.2843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38709.46342465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.07928239
PAW double counting = 57682.69278282 -55425.65242337
entropy T*S EENTRO = -0.01210486
eigenvalues EBANDS = -2140.90715967
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.06450185 eV
energy without entropy = -657.05239700 energy(sigma->0) = -657.06046690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.9320: real time 0.9324
SETDIJ: cpu time 0.0621: real time 0.0621
EDDAV: cpu time 12.6062: real time 12.9234
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1636: real time 0.1748
MIXING: cpu time 0.0371: real time 0.0370
--------------------------------------------
LOOP: cpu time 13.8032: real time 14.1317
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1669390E-02 (-0.1758040E-02)
number of electron 520.0000007 magnetization
augmentation part -30.0942597 magnetization
Broyden mixing:
rms(total) = 0.27381E-01 rms(broyden)= 0.27378E-01
rms(prec ) = 0.36935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0874
2.3945 2.3945 1.2881 1.2881 0.8914 0.4876 0.4534 0.3079 0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38713.71138078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.97121106
PAW double counting = 57594.81689524 -55337.73369686
entropy T*S EENTRO = -0.01408036
eigenvalues EBANDS = -2136.80646890
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.06283246 eV
energy without entropy = -657.04875210 energy(sigma->0) = -657.05813901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.7671: real time 0.7672
SETDIJ: cpu time 0.0492: real time 0.0491
EDDAV: cpu time 11.9915: real time 12.2673
DOS: cpu time 0.0111: real time 0.0111
CHARGE: cpu time 0.1998: real time 0.2709
MIXING: cpu time 0.0344: real time 0.0344
--------------------------------------------
LOOP: cpu time 13.0540: real time 13.4009
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2660271E-03 (-0.7830758E-03)
number of electron 520.0000007 magnetization
augmentation part -30.0942069 magnetization
Broyden mixing:
rms(total) = 0.17795E-01 rms(broyden)= 0.17793E-01
rms(prec ) = 0.26176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
2.6660 2.6660 1.4646 1.4646 0.9710 0.5711 0.5711 0.4142 0.3043 0.2843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38719.46094254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.82550660
PAW double counting = 57465.54143667 -55208.42642059
entropy T*S EENTRO = -0.01252093
eigenvalues EBANDS = -2131.23625476
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.06309849 eV
energy without entropy = -657.05057756 energy(sigma->0) = -657.05892485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.6428: real time 0.6431
SETDIJ: cpu time 0.0481: real time 0.0481
EDDAV: cpu time 11.9145: real time 12.0279
DOS: cpu time 0.0009: real time 0.0008
CHARGE: cpu time 0.1778: real time 0.1900
MIXING: cpu time 0.0363: real time 0.0363
--------------------------------------------
LOOP: cpu time 12.8216: real time 12.9474
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2768872E-03 (-0.5158860E-03)
number of electron 520.0000007 magnetization
augmentation part -30.0931636 magnetization
Broyden mixing:
rms(total) = 0.99932E-02 rms(broyden)= 0.99914E-02
rms(prec ) = 0.16934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1486
2.9709 2.6439 1.5954 1.5954 0.9228 0.9228 0.5351 0.4693 0.3909 0.3053
0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38724.92872053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.68942889
PAW double counting = 57372.57431147 -55115.44512472
entropy T*S EENTRO = -0.01294466
eigenvalues EBANDS = -2125.91857831
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.06337538 eV
energy without entropy = -657.05043071 energy(sigma->0) = -657.05906049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.6344: real time 0.6345
SETDIJ: cpu time 0.0428: real time 0.0428
EDDAV: cpu time 11.7243: real time 12.0460
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1667: real time 0.2282
MIXING: cpu time 0.0461: real time 0.0462
--------------------------------------------
LOOP: cpu time 12.6162: real time 13.0006
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9164564E-03 (-0.1741030E-03)
number of electron 520.0000007 magnetization
augmentation part -30.0918273 magnetization
Broyden mixing:
rms(total) = 0.58395E-02 rms(broyden)= 0.58387E-02
rms(prec ) = 0.10274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1399
3.1832 2.5607 1.6417 1.6417 0.9895 0.9895 0.6809 0.5566 0.4646 0.3819
0.3056 0.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38729.24999908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.59415708
PAW double counting = 57342.26230267 -55085.13524311
entropy T*S EENTRO = -0.01344698
eigenvalues EBANDS = -2121.69085851
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.06429183 eV
energy without entropy = -657.05084485 energy(sigma->0) = -657.05980951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.6336: real time 0.6342
SETDIJ: cpu time 0.0435: real time 0.0435
EDDAV: cpu time 12.8950: real time 13.0758
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1301: real time 0.3027
MIXING: cpu time 0.0362: real time 0.0362
--------------------------------------------
LOOP: cpu time 13.7400: real time 14.0941
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1061673E-02 (-0.5039066E-04)
number of electron 520.0000007 magnetization
augmentation part -30.0914367 magnetization
Broyden mixing:
rms(total) = 0.47832E-02 rms(broyden)= 0.47827E-02
rms(prec ) = 0.84556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
3.6519 2.4943 1.9268 1.4957 1.2010 1.2010 0.7835 0.5731 0.4739 0.4739
0.3829 0.2828 0.3055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38731.31339478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.56573354
PAW double counting = 57328.47795252 -55071.35066649
entropy T*S EENTRO = -0.01289365
eigenvalues EBANDS = -2119.65772782
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.06535351 eV
energy without entropy = -657.05245985 energy(sigma->0) = -657.06105562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.6239: real time 0.6237
SETDIJ: cpu time 0.0462: real time 0.0463
EDDAV: cpu time 11.6237: real time 11.7163
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1912: real time 0.2066
MIXING: cpu time 0.0417: real time 0.0430
--------------------------------------------
LOOP: cpu time 12.5284: real time 12.6375
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1741430E-02 (-0.3600516E-04)
number of electron 520.0000007 magnetization
augmentation part -30.0909108 magnetization
Broyden mixing:
rms(total) = 0.33773E-02 rms(broyden)= 0.33770E-02
rms(prec ) = 0.56975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
3.8291 2.3043 2.3043 1.5784 1.2655 1.2655 0.8469 0.8469 0.5647 0.2828
0.3055 0.3832 0.4652 0.4652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38734.28760595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.53466752
PAW double counting = 57297.84421175 -55040.71314593
entropy T*S EENTRO = -0.01348600
eigenvalues EBANDS = -2116.71951154
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.06709494 eV
energy without entropy = -657.05360894 energy(sigma->0) = -657.06259960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.7492: real time 0.7527
SETDIJ: cpu time 0.0757: real time 0.0759
EDDAV: cpu time 11.9165: real time 12.1386
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1817: real time 0.3278
MIXING: cpu time 0.0870: real time 0.0871
--------------------------------------------
LOOP: cpu time 13.0122: real time 13.3843
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1322020E-02 (-0.1680844E-04)
number of electron 520.0000007 magnetization
augmentation part -30.0907208 magnetization
Broyden mixing:
rms(total) = 0.27068E-02 rms(broyden)= 0.27065E-02
rms(prec ) = 0.44824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1962
3.9988 2.4546 2.4546 1.6647 1.4694 1.0597 1.0597 0.7976 0.2828 0.3055
0.5845 0.4979 0.4979 0.3811 0.4346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38735.63842567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52918771
PAW double counting = 57307.23274366 -55050.10134961
entropy T*S EENTRO = -0.01316224
eigenvalues EBANDS = -2115.37614565
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.06841696 eV
energy without entropy = -657.05525472 energy(sigma->0) = -657.06402954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.6500: real time 0.6522
SETDIJ: cpu time 0.0452: real time 0.0452
EDDAV: cpu time 10.6424: real time 10.9448
DOS: cpu time 0.0119: real time 0.0119
CHARGE: cpu time 0.1585: real time 0.3059
MIXING: cpu time 0.0641: real time 0.0642
--------------------------------------------
LOOP: cpu time 11.5731: real time 12.0253
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1141311E-02 (-0.1187033E-04)
number of electron 520.0000007 magnetization
augmentation part -30.0906455 magnetization
Broyden mixing:
rms(total) = 0.18492E-02 rms(broyden)= 0.18490E-02
rms(prec ) = 0.30511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
4.6510 2.6204 2.6204 1.6652 1.6652 1.1851 1.1851 0.8474 0.8474 0.5663
0.2828 0.3055 0.4725 0.4725 0.3790 0.3952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38736.64939277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52917061
PAW double counting = 57317.58437688 -55060.45291790
entropy T*S EENTRO = -0.01340426
eigenvalues EBANDS = -2114.36615988
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.06955827 eV
energy without entropy = -657.05615401 energy(sigma->0) = -657.06509018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.7605: real time 0.7625
SETDIJ: cpu time 0.0541: real time 0.0542
EDDAV: cpu time 10.4267: real time 10.6666
DOS: cpu time 0.0009: real time 0.0036
CHARGE: cpu time 0.1196: real time 0.2339
MIXING: cpu time 0.0619: real time 0.1052
--------------------------------------------
LOOP: cpu time 11.4249: real time 11.8273
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1132698E-02 (-0.1158738E-04)
number of electron 520.0000007 magnetization
augmentation part -30.0905857 magnetization
Broyden mixing:
rms(total) = 0.13709E-02 rms(broyden)= 0.13707E-02
rms(prec ) = 0.20076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3058
5.4553 2.9852 2.4566 1.7770 1.7770 1.2764 1.2764 0.8741 0.8741 0.5974
0.5511 0.2828 0.3055 0.4881 0.4624 0.3834 0.3755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38737.78716492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52960754
PAW double counting = 57317.37640008 -55060.24398903
entropy T*S EENTRO = -0.01329186
eigenvalues EBANDS = -2113.23014795
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.07069097 eV
energy without entropy = -657.05739910 energy(sigma->0) = -657.06626035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 1.0605: real time 1.1632
SETDIJ: cpu time 0.0463: real time 0.0463
EDDAV: cpu time 9.7484: real time 10.2735
DOS: cpu time 0.0128: real time 0.0128
CHARGE: cpu time 0.1464: real time 0.2337
MIXING: cpu time 0.0404: real time 0.0404
--------------------------------------------
LOOP: cpu time 11.0566: real time 11.7716
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.4746649E-03 (-0.4398368E-05)
number of electron 520.0000007 magnetization
augmentation part -30.0905933 magnetization
Broyden mixing:
rms(total) = 0.76166E-03 rms(broyden)= 0.76149E-03
rms(prec ) = 0.11365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
6.4258 3.2653 2.3242 2.2278 1.6978 1.2962 1.2962 0.9609 0.9609 0.8013
0.5771 0.2828 0.3055 0.4730 0.4730 0.4675 0.3841 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38738.27396462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.53032617
PAW double counting = 57317.01300350 -55059.88024270
entropy T*S EENTRO = -0.01322506
eigenvalues EBANDS = -2112.74352084
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.07116563 eV
energy without entropy = -657.05794057 energy(sigma->0) = -657.06675728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.9014: real time 0.9021
SETDIJ: cpu time 0.0483: real time 0.0484
EDDAV: cpu time 9.3454: real time 9.4560
DOS: cpu time 0.0013: real time 0.0013
CHARGE: cpu time 0.3135: real time 0.4407
MIXING: cpu time 0.0732: real time 0.0735
--------------------------------------------
LOOP: cpu time 10.6846: real time 10.9233
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3175403E-03 (-0.1635533E-05)
number of electron 520.0000007 magnetization
augmentation part -30.0906442 magnetization
Broyden mixing:
rms(total) = 0.47322E-03 rms(broyden)= 0.47317E-03
rms(prec ) = 0.71774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3730
6.9650 3.2988 2.3020 2.3020 1.7595 1.4308 1.1109 1.1109 0.8836 0.8836
0.7122 0.5677 0.2828 0.3055 0.4942 0.4593 0.4593 0.3852 0.3724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38738.50640560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.53108019
PAW double counting = 57318.77347566 -55061.64080278
entropy T*S EENTRO = -0.01343641
eigenvalues EBANDS = -2112.51034411
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.07148317 eV
energy without entropy = -657.05804676 energy(sigma->0) = -657.06700437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 1.1291: real time 1.1323
SETDIJ: cpu time 0.0446: real time 0.0446
EDDAV: cpu time 8.3028: real time 8.4911
DOS: cpu time 0.0007: real time 0.0008
CHARGE: cpu time 0.1321: real time 0.2558
MIXING: cpu time 0.0429: real time 0.0433
--------------------------------------------
LOOP: cpu time 9.6537: real time 9.9694
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1279058E-03 (-0.4555313E-06)
number of electron 520.0000007 magnetization
augmentation part -30.0906548 magnetization
Broyden mixing:
rms(total) = 0.34340E-03 rms(broyden)= 0.34337E-03
rms(prec ) = 0.51009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4014
7.3718 3.2847 2.3705 2.1809 2.1809 1.3794 1.3298 1.3298 1.0086 0.8616
0.8616 0.5824 0.2828 0.3055 0.5357 0.4784 0.4784 0.4473 0.3850 0.3722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38738.59370874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.53072437
PAW double counting = 57318.22216008 -55061.08961057
entropy T*S EENTRO = -0.01327323
eigenvalues EBANDS = -2112.42356451
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.07161108 eV
energy without entropy = -657.05833785 energy(sigma->0) = -657.06718667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.6074: real time 0.6531
SETDIJ: cpu time 0.0426: real time 0.0684
EDDAV: cpu time 8.2580: real time 8.5911
DOS: cpu time 0.0028: real time 0.0057
CHARGE: cpu time 0.2657: real time 0.3536
MIXING: cpu time 0.0717: real time 0.0717
--------------------------------------------
LOOP: cpu time 9.2496: real time 9.7450
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1181868E-03 (-0.5010723E-06)
number of electron 520.0000007 magnetization
augmentation part -30.0906615 magnetization
Broyden mixing:
rms(total) = 0.20470E-03 rms(broyden)= 0.20468E-03
rms(prec ) = 0.32102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4491
7.7962 3.6125 2.5462 2.3623 2.3623 1.4896 1.4896 1.2098 1.0191 1.0191
0.8400 0.8400 0.5809 0.2828 0.3055 0.5324 0.4713 0.4713 0.4435 0.3844
0.3722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38738.65261885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.53004877
PAW double counting = 57316.69647059 -55059.56404612
entropy T*S EENTRO = -0.01336268
eigenvalues EBANDS = -2112.36523370
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.07172926 eV
energy without entropy = -657.05836658 energy(sigma->0) = -657.06727504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.9376: real time 1.1354
SETDIJ: cpu time 0.0522: real time 0.0522
EDDAV: cpu time 8.8417: real time 9.0547
DOS: cpu time 0.0070: real time 0.0070
CHARGE: cpu time 0.2224: real time 0.3376
MIXING: cpu time 0.1020: real time 0.1022
--------------------------------------------
LOOP: cpu time 10.1649: real time 10.6920
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7187555E-04 (-0.4120412E-06)
number of electron 520.0000007 magnetization
augmentation part -30.0906626 magnetization
Broyden mixing:
rms(total) = 0.15252E-03 rms(broyden)= 0.15250E-03
rms(prec ) = 0.23460E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4474
7.9518 3.8851 2.6468 2.3947 2.3947 1.5814 1.5814 1.1303 1.1303 1.0265
0.8760 0.8760 0.2828 0.3055 0.5817 0.5327 0.5327 0.4701 0.4701 0.4354
0.3846 0.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38738.68292123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52999962
PAW double counting = 57316.72795201 -55059.59570215
entropy T*S EENTRO = -0.01328262
eigenvalues EBANDS = -2112.33495779
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.07180114 eV
energy without entropy = -657.05851852 energy(sigma->0) = -657.06737360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 1.2616: real time 1.2666
SETDIJ: cpu time 0.0473: real time 0.0475
EDDAV: cpu time 8.0654: real time 8.3968
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.3073: real time 0.3227
MIXING: cpu time 0.0822: real time 0.0822
--------------------------------------------
LOOP: cpu time 9.7663: real time 10.1182
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2396043E-04 (-0.1756585E-06)
number of electron 520.0000007 magnetization
augmentation part -30.0906678 magnetization
Broyden mixing:
rms(total) = 0.10223E-03 rms(broyden)= 0.10222E-03
rms(prec ) = 0.14539E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4556
8.1058 3.9281 2.8987 2.4610 2.2572 1.6821 1.6821 1.2449 1.2449 1.1243
0.8807 0.8807 0.7597 0.5952 0.2828 0.3055 0.5439 0.3721 0.3846 0.4783
0.4783 0.4443 0.4443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38738.69338893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.53003441
PAW double counting = 57316.69185191 -55059.55962568
entropy T*S EENTRO = -0.01334239
eigenvalues EBANDS = -2112.32439585
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.07182510 eV
energy without entropy = -657.05848271 energy(sigma->0) = -657.06737764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 1.1267: real time 1.1259
SETDIJ: cpu time 0.0608: real time 0.0607
EDDAV: cpu time 7.4087: real time 8.0007
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 8.5978: real time 9.1890
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.8726405E-05 (-0.6921836E-07)
number of electron 520.0000007 magnetization
augmentation part -30.0906678 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.07500814
-Hartree energ DENC = -38738.70177025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52992353
PAW double counting = 57316.30896758 -55059.17667118
entropy T*S EENTRO = -0.01332200
eigenvalues EBANDS = -2112.31622469
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.07183383 eV
energy without entropy = -657.05851182 energy(sigma->0) = -657.06739316
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -88.5832 2 -88.3190 3 -88.0625 4 -88.6324 5 -88.5944
6 -88.3198 7 -88.4035 8 -88.9835 9 -88.7651 10 -88.3141
11 -88.0391 12 -88.6731 13 -88.3591 14 -88.2889 15 -88.4434
16 -88.3386 17 -88.8315 18 -88.3285 19 -88.0231 20 -88.7427
21 -88.5836 22 -88.3322 23 -88.3532 24 -89.0950 25 -88.5796
26 -88.3196 27 -88.0364 28 -88.6885 29 -88.4011 30 -88.3244
31 -88.3864 32 -89.2345 33 -88.5424 34 -88.3132 35 -88.0497
36 -88.6354 37 -88.2527 38 -88.3197 39 -88.3591 40 -89.1070
41 -88.5450 42 -88.3093 43 -88.0585 44 -88.6146 45 -88.4154
46 -88.3225 47 -88.3839 48 -89.1742 49 -88.5077 50 -88.3125
51 -88.0616 52 -88.5103 53 -88.2847 54 -88.2777 55 -88.4554
56 -88.1714 57 -88.5791 58 -88.3050 59 -88.0493 60 -88.6371
61 -88.4101 62 -88.2958 63 -88.3777 64 -88.3088 65 -88.5162
66 -88.3294 67 -88.0301 68 -88.6084 69 -88.5658 70 -88.3367
71 -88.3705 72 -88.3365 73 -88.6522 74 -88.2931 75 -88.0285
76 -88.5729 77 -88.3938 78 -88.3151 79 -88.4101 80 -88.8986
81 -88.5833 82 -88.3149 83 -88.0543 84 -88.5917 85 -88.4611
86 -88.2711 87 -88.3678 88 -88.2621 89 -88.5670 90 -88.3196
91 -88.0454 92 -88.6547 93 -88.4011 94 -88.3147 95 -88.4518
96 -88.7296 97 -88.6323 98 -88.3260 99 -88.0701 100 -88.6231
101 -88.2726 102 -88.3330 103 -88.3862 104 -88.3342 105 -88.5045
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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 0.2552: real time 0.2879
FORLOC: cpu time 0.9658: real time 1.0273
FORNL : cpu time 1.5119: real time 1.8438
STRESS: cpu time 5.7309: real time 5.8964
FORCOR: cpu time 1.4909: real time 1.4943
FORHAR: cpu time 1.2234: real time 1.2260
MIXING: cpu time 0.0559: real time 0.0559
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 115.70993 115.70993 115.70993
Ewald 34459.21173 35447.81136-44256.06421 28.14837 3.28826 13.82653
Hartree 37565.96190 37963.38010-36790.62476 20.85254 1.90006 7.49788
E(xc) -1623.37483 -1624.94567 -1623.08758 -0.07330 0.00961 -0.03842
Local -78362.20910-79838.86678 74723.31908 -50.61430 -5.16155 -21.67736
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augment -761.06015 -777.78794 -759.49439 -0.25671 -0.00209 -0.07218
Kinetic 3572.22189 3636.55432 3625.86245 1.44894 0.18360 -2.05688
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.5669281 29.4156567 -8.6572791 1.2031685 0.2135304 -1.1161525
in kB -8.3213034 9.5739544 -2.8176966 0.3915969 0.0694980 -0.3632757
external PRESSURE = -0.5216819 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 250.00
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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-----------------------------------------------------------------------------------------------
0.313E+01 0.673E+00 -.595E+02 -.643E-12 -.123E-12 0.519E-12 -.307E+01 -.724E+00 0.595E+02 -.900E-04 0.102E-03 0.187E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97584 2.01453 12.54472 0.010451 0.004736 -0.016344
2.88105 1.92217 8.41583 -0.085194 0.033604 -0.004160
0.96092 1.92217 7.04324 -0.054532 -0.077354 -0.073030
2.92941 2.05671 13.93814 -0.001524 0.001844 -0.016533
0.96189 0.01044 11.20382 0.006608 0.001417 -0.009327
2.88105 0.00203 9.77254 -0.420956 0.008702 -0.038734
0.96092 0.00203 5.66964 0.037581 -0.002696 0.053472
1.99364 0.06515 14.71134 -0.047101 0.003795 -0.030188
0.98510 5.75567 12.62097 0.008603 -0.003907 -0.002256
2.88105 5.76244 8.41583 0.001706 -0.010525 0.002148
0.96092 5.76244 7.04324 -0.021770 -0.017500 -0.010825
2.97405 5.62594 13.94793 0.000159 -0.000487 0.005357
0.96359 3.89454 11.14372 0.004084 0.004216 -0.010517
2.88105 3.84230 9.77254 -0.044976 -0.003649 -0.049050
0.96092 3.84230 5.66964 0.049325 0.040904 0.118152
3.52241 3.83170 15.41089 -0.000133 0.001222 -0.001611
0.96924 9.58114 12.56261 -0.005708 -0.003773 0.009221
2.88105 9.60271 8.41583 -0.014130 0.023846 0.008204
0.96092 9.60271 7.04324 -0.020140 0.033124 -0.011309
2.95087 9.56768 13.87145 0.000300 0.001245 -0.001041
0.96527 7.65559 11.19795 0.000727 -0.000977 0.000749
2.88105 7.68257 9.77254 -0.292137 -0.056267 -0.029850
0.96092 7.68257 5.66964 -0.009764 0.001040 -0.071630
3.95629 7.61280 14.63373 0.000197 0.000332 -0.003576
0.95894 13.34343 12.48983 -0.002857 0.002887 -0.010481
2.88105 13.44298 8.41583 -0.104105 -0.021973 -0.004289
0.96092 13.44298 7.04324 -0.042328 0.032416 -0.057771
2.87916 13.43953 13.86490 0.000650 0.000744 -0.009138
0.95942 11.45689 11.12331 0.000821 -0.001693 0.001301
2.88105 11.52284 9.77254 0.032813 0.005232 -0.070571
0.96092 11.52284 5.66964 0.071785 -0.027027 0.079491
3.96004 11.51292 14.63798 0.001061 0.000668 -0.000750
4.78669 1.83960 12.49968 -0.002137 0.001190 -0.007530
6.72132 1.92217 8.41583 0.094604 0.011801 -0.000995
4.80119 1.92217 7.04324 -0.002056 -0.001267 0.005728
6.73784 1.91793 13.84168 -0.003399 -0.001222 -0.009502
4.79868 0.01561 11.06894 -0.001582 0.000335 0.001394
6.72132 0.00203 9.77254 0.345712 -0.006008 -0.066460
4.80119 0.00203 5.66964 0.020062 -0.001614 -0.030286
7.67833 15.30865 14.69949 0.005149 0.006142 -0.000835
4.80404 5.75104 12.41326 -0.005257 -0.000793 0.000497
6.72132 5.76244 8.41583 0.011607 -0.012536 -0.006392
4.80119 5.76244 7.04324 -0.012354 -0.009610 -0.073097
6.65325 5.89812 13.91762 0.002075 -0.001043 0.000075
4.79489 3.78520 11.13182 0.001981 -0.000651 -0.002717
6.72132 3.84230 9.77254 -0.005479 0.039807 0.027323
4.80119 3.84230 5.66964 0.033486 0.010785 0.018751
5.75378 3.88658 14.65633 0.000828 0.000278 -0.007526
4.85623 9.62059 12.39259 -0.000996 0.001736 -0.003197
6.72132 9.60271 8.41583 -0.004921 -0.032376 -0.006802
4.80119 9.60271 7.04324 0.012319 0.011353 -0.063726
6.60896 9.58193 13.95551 0.001901 -0.003191 -0.001834
4.80459 7.68167 11.07982 0.000031 0.000518 0.001441
6.72132 7.68257 9.77254 0.333752 0.021318 -0.067917
4.80119 7.68257 5.66964 0.012511 -0.004200 0.118843
6.16711 7.71033 15.37655 -0.001780 -0.003853 0.001121
4.81968 13.54090 12.49842 0.000252 -0.001373 -0.003592
6.72132 13.44298 8.41583 0.093628 -0.032286 0.006875
4.80119 13.44298 7.04324 0.020077 0.007050 0.013194
6.69176 13.33358 13.92143 0.004042 0.008452 -0.004435
4.80601 11.58921 11.13060 0.003959 0.000083 -0.002096
6.72132 11.52284 9.77254 0.072761 0.006449 0.010599
4.80119 11.52284 5.66964 -0.032018 -0.010744 0.011719
6.18160 11.49115 15.32855 -0.008224 0.002735 -0.015922
8.66414 2.02072 12.47684 -0.000749 0.003642 -0.001978
10.56159 1.92217 8.41583 -0.102391 0.002671 -0.044548
8.64146 1.92217 7.04324 0.034165 -0.030214 -0.081395
10.50181 1.79795 13.93641 -0.005349 -0.007177 -0.007052
8.64003 0.00503 11.19004 0.000355 0.008777 -0.002200
10.56159 0.00203 9.77254 -0.205428 -0.020976 0.114983
8.64146 0.00203 5.66964 -0.024539 0.002638 0.060660
9.90997 0.01524 15.40309 0.002663 0.000159 0.009031
8.64296 5.79643 12.60924 -0.001497 -0.004932 0.000399
10.56159 5.76244 8.41583 0.007943 0.017110 0.015668
8.64146 5.76244 7.04324 0.020388 -0.011890 -0.025036
10.64389 5.89174 13.90146 -0.001305 0.001299 -0.009707
8.64555 3.92748 11.14006 0.002791 -0.000021 0.001224
10.56159 3.84230 9.77254 0.100988 0.030387 0.089258
8.64146 3.84230 5.66964 -0.047882 0.007856 0.101631
11.42313 3.82438 14.62059 0.007987 0.000228 -0.014311
8.61161 9.58955 12.64348 0.008235 -0.001939 -0.002298
10.56159 9.60271 8.41583 0.002784 -0.053013 -0.001649
8.64146 9.60271 7.04324 -0.002618 0.016414 -0.019519
10.63312 9.46983 13.90596 -0.003580 0.000652 -0.008183
8.63411 7.70168 11.19951 0.001336 -0.007161 0.006445
10.56159 7.68257 9.77254 -0.373675 0.013427 -0.042222
8.64146 7.68257 5.66964 0.003992 -0.021666 -0.025675
11.12266 7.67681 15.42300 0.000615 0.003176 -0.008737
8.63244 13.36615 12.51663 0.006796 0.004130 -0.002679
10.56159 13.44298 8.41583 -0.115123 -0.063411 -0.062098
8.64146 13.44298 7.04324 0.018949 0.080367 -0.068524
10.49881 13.57895 13.95330 -0.012390 0.009907 -0.000817
8.64109 11.45482 11.15785 -0.000763 0.000147 -0.004641
10.56159 11.52284 9.77254 0.008608 0.079872 0.119816
8.64146 11.52284 5.66964 0.023196 -0.015537 0.108091
11.26559 11.53439 14.76970 -0.020364 0.005803 -0.057838
12.48305 1.82835 12.58179 -0.013299 -0.007209 -0.007447
14.40186 1.92217 8.41583 0.100967 0.062589 -0.047336
12.48173 1.92217 7.04324 -0.010248 -0.016091 0.055662
14.43334 1.89307 13.94830 0.006469 -0.023125 0.015741
12.48611 0.00311 11.09220 -0.006368 -0.002690 -0.009825
14.40186 0.00203 9.77254 0.257599 0.005399 0.151415
12.48173 0.00203 5.66964 -0.011505 -0.004903 -0.016244
15.10554 0.02446 15.22507 -0.013937 -0.007071 0.079270
12.46251 5.75177 12.38464 -0.002899 -0.006213 -0.004398
14.40186 5.76244 8.41583 -0.006437 0.031484 0.009500
12.48173 5.76244 7.04324 -0.014685 0.000027 -0.044703
14.32888 5.66306 13.88228 -0.007577 -0.000907 -0.001285
12.48668 3.75570 11.14745 -0.007390 -0.005450 -0.003285
14.40186 3.84230 9.77254 -0.002276 -0.076651 0.102336
12.48173 3.84230 5.66964 0.008504 0.051095 -0.029832
13.68211 3.79533 15.12309 0.002275 -0.007056 0.011889
12.44139 9.63135 12.38596 -0.006137 -0.008738 -0.014288
14.40186 9.60271 8.41583 0.003817 -0.007278 0.021747
12.48173 9.60271 7.04324 0.024074 0.005903 -0.040487
14.33534 9.60143 13.84732 -0.001003 -0.016246 -0.011408
12.47940 7.68864 11.07276 -0.001313 -0.008643 -0.004881
14.40186 7.68257 9.77254 0.302159 -0.039417 -0.006053
12.48173 7.68257 5.66964 0.001014 -0.000477 0.090870
13.32461 7.63599 14.60378 -0.006410 0.008191 -0.001541
12.47342 13.52372 12.59299 -0.006833 0.002769 -0.007722
14.40186 13.44298 8.41583 0.117665 -0.019242 -0.034025
12.48173 13.44298 7.04324 0.022303 0.015661 0.057472
14.46211 13.53865 13.92864 0.012490 0.025805 0.010147
12.47919 11.61358 11.14366 -0.003020 -0.004105 -0.012656
14.40186 11.52284 9.77254 -0.111424 0.028833 0.021221
12.48173 11.52284 5.66964 -0.021893 -0.047407 -0.040808
13.55223 11.57003 14.78111 0.007794 0.008111 -0.080791
11.55758 11.60500 18.73498 -0.388920 -0.403139 0.321522
11.91199 10.15597 18.88710 0.009202 0.008980 -0.143007
10.18270 11.71491 18.12399 0.163706 0.033814 0.028898
12.54718 12.28209 17.87941 0.277167 0.218176 -0.231000
11.57135 12.18699 20.10558 -0.057811 0.173085 0.091423
-----------------------------------------------------------------------------------
total drift: 0.063653 -0.050899 0.018916
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.0718338264 eV
energy without entropy= -657.0585118246 energy(sigma->0) = -657.06739316
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.6686: real time 1.6697
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 350.6469: real time 362.5453
4ORBIT: cpu time 0.0001: real time 0.0001
volume of typ 1: 15.0 %
volume of typ 2: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.733 0.891 0.066 1.690
2 0.730 0.912 0.064 1.706
3 0.729 0.922 0.061 1.712
4 0.730 0.902 0.063 1.695
5 0.726 0.890 0.055 1.672
6 0.726 0.930 0.062 1.718
7 0.827 0.719 0.030 1.577
8 0.777 0.834 0.051 1.662
9 0.721 0.902 0.058 1.682
10 0.730 0.912 0.064 1.706
11 0.729 0.922 0.061 1.712
12 0.731 0.900 0.063 1.695
13 0.726 0.929 0.060 1.715
14 0.725 0.932 0.062 1.719
15 0.828 0.718 0.030 1.576
16 0.797 0.807 0.045 1.649
17 0.721 0.911 0.061 1.692
18 0.730 0.912 0.064 1.706
19 0.729 0.923 0.061 1.713
20 0.731 0.925 0.059 1.715
21 0.725 0.908 0.059 1.691
22 0.727 0.929 0.062 1.717
23 0.828 0.719 0.031 1.578
24 0.780 0.820 0.057 1.657
25 0.732 0.906 0.067 1.705
26 0.729 0.913 0.064 1.706
27 0.729 0.922 0.061 1.712
28 0.727 0.925 0.061 1.713
29 0.724 0.939 0.062 1.725
30 0.725 0.931 0.062 1.718
31 0.827 0.719 0.030 1.577
32 0.782 0.813 0.056 1.651
33 0.730 0.916 0.068 1.713
34 0.730 0.912 0.064 1.707
35 0.728 0.922 0.061 1.712
36 0.726 0.927 0.060 1.714
37 0.728 0.961 0.067 1.756
38 0.726 0.931 0.062 1.719
39 0.829 0.719 0.030 1.578
40 0.783 0.813 0.051 1.647
41 0.738 0.901 0.071 1.710
42 0.730 0.912 0.064 1.706
43 0.728 0.922 0.061 1.712
44 0.731 0.902 0.064 1.698
45 0.728 0.924 0.062 1.714
46 0.726 0.927 0.061 1.715
47 0.828 0.719 0.030 1.578
48 0.784 0.809 0.053 1.645
49 0.744 0.899 0.073 1.715
50 0.729 0.913 0.064 1.706
51 0.728 0.922 0.061 1.712
52 0.728 0.890 0.064 1.682
53 0.728 0.948 0.065 1.742
54 0.726 0.932 0.062 1.720
55 0.828 0.718 0.030 1.576
56 0.797 0.813 0.046 1.656
57 0.732 0.910 0.067 1.709
58 0.729 0.913 0.064 1.707
59 0.728 0.922 0.061 1.712
60 0.730 0.902 0.063 1.696
61 0.726 0.927 0.062 1.716
62 0.726 0.929 0.062 1.716
63 0.829 0.719 0.030 1.578
64 0.790 0.819 0.046 1.655
65 0.730 0.912 0.067 1.709
66 0.731 0.910 0.064 1.706
67 0.729 0.921 0.062 1.712
68 0.730 0.901 0.064 1.696
69 0.725 0.898 0.057 1.680
70 0.727 0.926 0.061 1.714
71 0.827 0.720 0.030 1.577
72 0.791 0.813 0.045 1.650
73 0.722 0.906 0.059 1.686
74 0.730 0.912 0.064 1.706
75 0.729 0.922 0.062 1.712
76 0.730 0.905 0.064 1.699
77 0.725 0.931 0.061 1.716
78 0.726 0.926 0.062 1.714
79 0.827 0.719 0.030 1.576
80 0.774 0.840 0.053 1.667
81 0.723 0.903 0.057 1.683
82 0.731 0.911 0.064 1.706
83 0.728 0.923 0.061 1.712
84 0.730 0.899 0.064 1.694
85 0.725 0.907 0.058 1.690
86 0.726 0.930 0.062 1.717
87 0.828 0.719 0.030 1.578
88 0.806 0.795 0.046 1.646
89 0.732 0.900 0.065 1.697
90 0.731 0.912 0.064 1.706
91 0.729 0.922 0.061 1.712
92 0.730 0.895 0.065 1.690
93 0.726 0.921 0.059 1.706
94 0.726 0.925 0.061 1.713
95 0.829 0.717 0.030 1.576
96 0.765 0.862 0.050 1.678
97 0.735 0.883 0.066 1.684
98 0.731 0.911 0.064 1.706
99 0.728 0.922 0.061 1.712
100 0.729 0.895 0.064 1.689
101 0.737 0.933 0.061 1.731
102 0.726 0.926 0.062 1.714
103 0.829 0.719 0.030 1.578
104 0.771 0.852 0.046 1.669
105 0.741 0.898 0.073 1.712
106 0.730 0.912 0.064 1.706
107 0.729 0.922 0.061 1.712
108 0.732 0.912 0.063 1.706
109 0.728 0.913 0.061 1.702
110 0.726 0.927 0.061 1.714
111 0.829 0.719 0.030 1.578
112 0.769 0.853 0.047 1.669
113 0.746 0.893 0.073 1.712
114 0.730 0.912 0.064 1.706
115 0.729 0.922 0.061 1.712
116 0.730 0.926 0.061 1.716
117 0.729 0.954 0.065 1.749
118 0.726 0.928 0.062 1.716
119 0.827 0.719 0.030 1.576
120 0.785 0.805 0.056 1.646
121 0.736 0.876 0.065 1.678
122 0.730 0.912 0.064 1.706
123 0.728 0.922 0.061 1.712
124 0.730 0.903 0.065 1.698
125 0.727 0.918 0.062 1.706
126 0.725 0.930 0.062 1.717
127 0.829 0.719 0.030 1.578
128 0.764 0.861 0.051 1.677
129 0.702 1.022 0.101 1.825
130 0.140 0.001 0.000 0.140
131 0.138 0.001 0.000 0.139
132 0.143 0.001 0.000 0.143
133 0.141 0.001 0.000 0.141
--------------------------------------------------
tot 97.01 113.65 7.42 218.09
total amount of memory used by VASP MPI-rank0 170307. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12496. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 479.955
User time (sec): 427.925
System time (sec): 52.030
Elapsed time (sec): 502.373
Maximum memory used (kb): 630016.
Average memory used (kb): 0.
Minor page faults: 222625
Major page faults: 0
Voluntary context switches: 11744