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 20:29:15
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 0.063 0.131 0.602- 13 2.36 100 2.38 4 2.39 5 2.41
2 0.188 0.125 0.405- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.339- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.190 0.133 0.669- 8 2.33 33 2.36 16 2.38 1 2.39
5 0.062 1.000 0.539- 102 2.40 6 2.40 25 2.40 1 2.41
6 0.188 0.000 0.470- 37 2.31 26 2.35 2 2.35 5 2.40
7 0.063 0.000 0.273- 3 2.36 27 2.36
8 0.134 0.003 0.710- 104 2.28 28 2.32 4 2.33
9 0.063 0.375 0.606- 21 2.38 13 2.38 108 2.39 12 2.40
10 0.188 0.375 0.405- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.339- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.193 0.367 0.669- 24 2.32 16 2.37 41 2.39 9 2.40
13 0.063 0.254 0.535- 14 2.36 1 2.36 110 2.36 9 2.38
14 0.188 0.250 0.470- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.273- 3 2.36 11 2.36
16 0.230 0.250 0.738- 48 2.35 12 2.37 4 2.38
17 0.059 0.626 0.607- 29 2.37 20 2.37 21 2.38 116 2.41
18 0.188 0.625 0.405- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.339- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.191 0.624 0.666- 32 2.32 24 2.32 17 2.37 49 2.42
21 0.062 0.500 0.540- 9 2.38 17 2.38 118 2.40 22 2.42
22 0.188 0.500 0.470- 53 2.32 18 2.35 10 2.35 21 2.42
23 0.063 0.500 0.273- 11 2.36 19 2.36
24 0.257 0.496 0.701- 12 2.32 20 2.32 56 2.33
25 0.060 0.868 0.601- 29 2.33 28 2.36 124 2.39 5 2.40
26 0.188 0.875 0.405- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.339- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.186 0.874 0.666- 8 2.32 32 2.34 25 2.36 57 2.38
29 0.062 0.745 0.535- 25 2.33 126 2.35 30 2.36 17 2.37
30 0.188 0.750 0.470- 18 2.35 26 2.35 61 2.35 29 2.36
31 0.063 0.750 0.273- 19 2.36 27 2.36
32 0.257 0.749 0.703- 20 2.32 64 2.32 28 2.34
33 0.312 0.119 0.601- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.405- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.339- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.439 0.125 0.664- 40 2.34 48 2.34 65 2.36 33 2.37
37 0.312 0.001 0.532- 6 2.31 38 2.32 33 2.32 57 2.33
38 0.438 0.000 0.470- 37 2.32 34 2.35 58 2.35 69 2.40
39 0.313 0.000 0.273- 35 2.36 59 2.36
40 0.500 0.996 0.705- 72 2.31 60 2.34 36 2.34
41 0.313 0.374 0.596- 53 2.34 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.405- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.339- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.433 0.384 0.668- 48 2.32 56 2.37 73 2.38 41 2.39
45 0.312 0.246 0.535- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.470- 34 2.35 42 2.35 77 2.36 45 2.36
47 0.313 0.250 0.273- 35 2.36 43 2.36
48 0.375 0.253 0.703- 44 2.32 36 2.34 16 2.35
49 0.316 0.626 0.595- 61 2.34 53 2.34 52 2.35 20 2.42
50 0.438 0.625 0.405- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.339- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.431 0.624 0.669- 49 2.35 64 2.38 56 2.39 81 2.39
53 0.313 0.500 0.532- 54 2.31 22 2.32 49 2.34 41 2.34
54 0.438 0.500 0.470- 53 2.31 50 2.35 42 2.35 85 2.41
55 0.313 0.500 0.273- 43 2.36 51 2.36
56 0.401 0.502 0.736- 24 2.33 44 2.37 52 2.39
57 0.313 0.881 0.600- 37 2.33 60 2.36 61 2.38 28 2.38
58 0.438 0.875 0.405- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.339- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.436 0.868 0.668- 40 2.34 64 2.36 57 2.36 89 2.40
61 0.313 0.755 0.535- 49 2.34 62 2.35 30 2.35 57 2.38
62 0.438 0.750 0.470- 61 2.35 58 2.35 50 2.35 93 2.37
63 0.313 0.750 0.273- 51 2.36 59 2.36
64 0.402 0.748 0.735- 32 2.32 60 2.36 52 2.38
65 0.564 0.132 0.599- 77 2.33 68 2.35 36 2.36 69 2.39
66 0.688 0.125 0.405- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.339- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.685 0.118 0.668- 80 2.34 65 2.35 72 2.36 97 2.40
69 0.563 0.999 0.538- 70 2.39 65 2.39 38 2.40 89 2.41
70 0.688 0.000 0.470- 101 2.33 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.273- 67 2.36 91 2.36
72 0.645 1.000 0.734- 40 2.31 68 2.36 92 2.37
73 0.563 0.378 0.605- 85 2.37 77 2.37 76 2.38 44 2.38
74 0.688 0.375 0.405- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.339- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.383 0.667- 80 2.33 88 2.37 105 2.37 73 2.38
77 0.563 0.256 0.535- 65 2.33 78 2.35 46 2.36 73 2.37
78 0.688 0.250 0.470- 77 2.35 74 2.35 66 2.35 109 2.36
79 0.563 0.250 0.273- 67 2.36 75 2.36
80 0.747 0.249 0.701- 112 2.32 76 2.33 68 2.34
81 0.564 0.626 0.610- 52 2.39 93 2.39 85 2.40 84 2.41
82 0.688 0.625 0.405- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.339- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.693 0.628 0.676- 113 2.37 88 2.38 81 2.41 96 2.43
85 0.563 0.503 0.539- 73 2.37 81 2.40 86 2.40 54 2.41
86 0.688 0.500 0.470- 117 2.34 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.273- 75 2.36 83 2.36
88 0.727 0.501 0.735- 120 2.32 76 2.37 84 2.38
89 0.565 0.869 0.603- 93 2.35 92 2.38 60 2.40 69 2.41
90 0.688 0.875 0.405- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.339- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.686 0.875 0.674- 72 2.37 89 2.38 121 2.39 96 2.42
93 0.563 0.746 0.537- 89 2.35 94 2.37 62 2.37 81 2.39
94 0.688 0.750 0.470- 82 2.35 90 2.35 93 2.37 125 2.37
95 0.563 0.750 0.273- 83 2.36 91 2.36
96 0.728 0.754 0.742- 128 2.40 92 2.42 84 2.43 129 2.51
97 0.813 0.119 0.602- 101 2.34 100 2.37 109 2.39 68 2.40
98 0.938 0.125 0.405- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.339- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.937 0.130 0.669- 104 2.34 112 2.36 97 2.37 1 2.38
101 0.812 0.998 0.534- 121 2.33 70 2.33 97 2.34 102 2.34
102 0.938 0.000 0.470- 101 2.34 98 2.35 122 2.35 5 2.40
103 0.813 0.000 0.273- 99 2.36 123 2.36
104 0.986 0.001 0.718- 8 2.28 124 2.34 100 2.34
105 0.812 0.375 0.594- 109 2.35 117 2.35 76 2.37 108 2.38
106 0.938 0.375 0.405- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.339- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.931 0.370 0.667- 120 2.33 112 2.36 105 2.38 9 2.39
109 0.813 0.245 0.535- 105 2.35 110 2.36 78 2.36 97 2.39
110 0.938 0.250 0.470- 98 2.35 106 2.35 109 2.36 13 2.36
111 0.813 0.250 0.273- 99 2.36 107 2.36
112 0.893 0.250 0.731- 80 2.32 108 2.36 100 2.36
113 0.810 0.631 0.602- 125 2.35 84 2.37 117 2.38 116 2.41
114 0.938 0.625 0.405- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.339- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.932 0.634 0.675- 120 2.32 128 2.38 113 2.41 17 2.41
117 0.812 0.505 0.535- 86 2.34 105 2.35 118 2.36 113 2.38
118 0.938 0.500 0.470- 106 2.35 114 2.35 117 2.36 21 2.40
119 0.813 0.500 0.273- 107 2.36 115 2.36
120 0.871 0.501 0.703- 88 2.32 116 2.32 108 2.33
121 0.810 0.880 0.605- 101 2.33 124 2.37 125 2.39 92 2.39
122 0.938 0.875 0.405- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.339- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.936 0.873 0.670- 104 2.34 128 2.36 121 2.37 25 2.39
125 0.813 0.756 0.537- 113 2.35 94 2.37 126 2.37 121 2.39
126 0.938 0.750 0.470- 114 2.35 122 2.35 29 2.35 125 2.37
127 0.813 0.750 0.273- 115 2.36 123 2.36
128 0.884 0.757 0.734- 132 1.53 124 2.36 116 2.38 96 2.40
129 0.719 0.745 0.862- 131 1.50 130 1.51 133 1.53 96 2.51
130 0.766 0.663 0.882- 129 1.51
131 0.625 0.738 0.881- 129 1.50
132 0.901 0.767 0.806- 128 1.53
133 0.758 0.814 0.906- 129 1.53
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)
0.062749350 0.130531120 0.602388630
0.187631190 0.125313900 0.404907580
0.062631190 0.125313900 0.339113530
0.189665280 0.133280040 0.668966320
0.062325350 0.999622810 0.538896120
0.187631190 0.000313900 0.469940190
0.062631190 0.000313900 0.273270720
0.134112330 0.003428720 0.709744510
0.062765750 0.375055610 0.606263070
0.187631190 0.375313900 0.404907580
0.062631190 0.375313900 0.339113530
0.193103040 0.366764680 0.668998930
0.062652330 0.253986510 0.535349020
0.187631190 0.250313900 0.469940190
0.062631190 0.250313900 0.273270720
0.229615660 0.249585160 0.738065660
0.058718640 0.625655670 0.606749690
0.187631190 0.625313900 0.404907580
0.062631190 0.625313900 0.339113530
0.190965820 0.623527890 0.665592050
0.062010810 0.500443270 0.539550590
0.187631190 0.500313900 0.469940190
0.062631190 0.500313900 0.273270720
0.256916280 0.496423810 0.701330160
0.059998870 0.868139920 0.601376380
0.187631190 0.875313900 0.404907580
0.062631190 0.875313900 0.339113530
0.186305730 0.874463630 0.665872920
0.062250000 0.745449440 0.535375810
0.187631190 0.750313900 0.469940190
0.062631190 0.750313900 0.273270720
0.257318840 0.749334110 0.702577080
0.311534030 0.119426410 0.600571410
0.437631190 0.125313900 0.404907580
0.312631190 0.125313900 0.339113530
0.439043740 0.124922990 0.664412590
0.312381640 0.000754670 0.531737780
0.437631190 0.000313900 0.469940190
0.312631190 0.000313900 0.273270720
0.499903500 0.996385630 0.704619800
0.312783600 0.374398010 0.595937020
0.437631190 0.375313900 0.404907580
0.312631190 0.375313900 0.339113530
0.433388480 0.383773930 0.667681580
0.312197090 0.246105780 0.534961100
0.437631190 0.250313900 0.469940190
0.312631190 0.250313900 0.273270720
0.374765890 0.253033460 0.702910680
0.315750330 0.626312830 0.595145420
0.437631190 0.625313900 0.404907580
0.312631190 0.625313900 0.339113530
0.431329620 0.624458970 0.669290560
0.312888630 0.500138360 0.532204170
0.437631190 0.500313900 0.469940190
0.312631190 0.500313900 0.273270720
0.401006430 0.502249570 0.736387700
0.313293870 0.881453800 0.600391260
0.437631190 0.875313900 0.404907580
0.312631190 0.875313900 0.339113530
0.436037500 0.867575470 0.667909100
0.312857380 0.754649260 0.534715500
0.437631190 0.750313900 0.469940190
0.312631190 0.750313900 0.273270720
0.402152750 0.748024670 0.734670840
0.564002350 0.131592910 0.598797150
0.687631190 0.125313900 0.404907580
0.562631190 0.125313900 0.339113530
0.684589120 0.118159860 0.667781200
0.563137490 0.999021100 0.538381630
0.687631190 0.000313900 0.469940190
0.562631190 0.000313900 0.273270720
0.645185240 0.999749290 0.733997620
0.562665270 0.377555340 0.605106230
0.687631190 0.375313900 0.404907580
0.562631190 0.375313900 0.339113530
0.692895490 0.383018600 0.666607550
0.562872680 0.255932920 0.534960680
0.687631190 0.250313900 0.469940190
0.562631190 0.250313900 0.273270720
0.747424160 0.249228000 0.701085400
0.564427770 0.626057540 0.610092890
0.687631190 0.625313900 0.404907580
0.562631190 0.625313900 0.339113530
0.693146170 0.628330020 0.675925560
0.563019500 0.503230980 0.539252700
0.687631190 0.500313900 0.469940190
0.562631190 0.500313900 0.273270720
0.727193110 0.500911760 0.735383230
0.564922820 0.869091200 0.603313870
0.687631190 0.875313900 0.404907580
0.562631190 0.875313900 0.339113530
0.686280760 0.874593520 0.674471690
0.562802860 0.745799510 0.536656840
0.687631190 0.750313900 0.469940190
0.562631190 0.750313900 0.273270720
0.727819320 0.753656310 0.742201970
0.812668980 0.118658290 0.602059510
0.937631190 0.125313900 0.404907580
0.812631190 0.125313900 0.339113530
0.936925140 0.129527560 0.668978690
0.812247110 0.997846550 0.533975450
0.937631190 0.000313900 0.469940190
0.812631190 0.000313900 0.273270720
0.986169760 0.001437520 0.718028750
0.811968270 0.375484880 0.594296360
0.937631190 0.375313900 0.404907580
0.812631190 0.375313900 0.339113530
0.931135360 0.370167260 0.666858140
0.812682100 0.245473890 0.535309860
0.937631190 0.250313900 0.469940190
0.812631190 0.250313900 0.273270720
0.892604340 0.250044130 0.731409840
0.810088940 0.630555380 0.601853580
0.937631190 0.625313900 0.404907580
0.812631190 0.625313900 0.339113530
0.931613470 0.633917050 0.674551010
0.812182580 0.505254330 0.534769150
0.937631190 0.500313900 0.469940190
0.812631190 0.500313900 0.273270720
0.871395120 0.500697520 0.702945750
0.809698850 0.880361740 0.604907100
0.937631190 0.875313900 0.404907580
0.812631190 0.875313900 0.339113530
0.935724490 0.873286770 0.670266310
0.812529000 0.755551650 0.536612060
0.937631190 0.750313900 0.469940190
0.812631190 0.750313900 0.273270720
0.883660450 0.757229280 0.733866470
0.719113760 0.744817760 0.862302580
0.766163760 0.662602850 0.881973790
0.625438240 0.738306240 0.881217710
0.901274870 0.766870160 0.805640020
0.757784660 0.814281560 0.906307730
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
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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)
0.06274935 0.13053112 0.60238863
0.18763119 0.12531390 0.40490758
0.06263119 0.12531390 0.33911353
0.18966528 0.13328004 0.66896632
0.06232535 0.99962281 0.53889612
0.18763119 0.00031390 0.46994019
0.06263119 0.00031390 0.27327072
0.13411233 0.00342872 0.70974451
0.06276575 0.37505561 0.60626307
0.18763119 0.37531390 0.40490758
0.06263119 0.37531390 0.33911353
0.19310304 0.36676468 0.66899893
0.06265233 0.25398651 0.53534902
0.18763119 0.25031390 0.46994019
0.06263119 0.25031390 0.27327072
0.22961566 0.24958516 0.73806566
0.05871864 0.62565567 0.60674969
0.18763119 0.62531390 0.40490758
0.06263119 0.62531390 0.33911353
0.19096582 0.62352789 0.66559205
0.06201081 0.50044327 0.53955059
0.18763119 0.50031390 0.46994019
0.06263119 0.50031390 0.27327072
0.25691628 0.49642381 0.70133016
0.05999887 0.86813992 0.60137638
0.18763119 0.87531390 0.40490758
0.06263119 0.87531390 0.33911353
0.18630573 0.87446363 0.66587292
0.06225000 0.74544944 0.53537581
0.18763119 0.75031390 0.46994019
0.06263119 0.75031390 0.27327072
0.25731884 0.74933411 0.70257708
0.31153403 0.11942641 0.60057141
0.43763119 0.12531390 0.40490758
0.31263119 0.12531390 0.33911353
0.43904374 0.12492299 0.66441259
0.31238164 0.00075467 0.53173778
0.43763119 0.00031390 0.46994019
0.31263119 0.00031390 0.27327072
0.49990350 0.99638563 0.70461980
0.31278360 0.37439801 0.59593702
0.43763119 0.37531390 0.40490758
0.31263119 0.37531390 0.33911353
0.43338848 0.38377393 0.66768158
0.31219709 0.24610578 0.53496110
0.43763119 0.25031390 0.46994019
0.31263119 0.25031390 0.27327072
0.37476589 0.25303346 0.70291068
0.31575033 0.62631283 0.59514542
0.43763119 0.62531390 0.40490758
0.31263119 0.62531390 0.33911353
0.43132962 0.62445897 0.66929056
0.31288863 0.50013836 0.53220417
0.43763119 0.50031390 0.46994019
0.31263119 0.50031390 0.27327072
0.40100643 0.50224957 0.73638770
0.31329387 0.88145380 0.60039126
0.43763119 0.87531390 0.40490758
0.31263119 0.87531390 0.33911353
0.43603750 0.86757547 0.66790910
0.31285738 0.75464926 0.53471550
0.43763119 0.75031390 0.46994019
0.31263119 0.75031390 0.27327072
0.40215275 0.74802467 0.73467084
0.56400235 0.13159291 0.59879715
0.68763119 0.12531390 0.40490758
0.56263119 0.12531390 0.33911353
0.68458912 0.11815986 0.66778120
0.56313749 0.99902110 0.53838163
0.68763119 0.00031390 0.46994019
0.56263119 0.00031390 0.27327072
0.64518524 0.99974929 0.73399762
0.56266527 0.37755534 0.60510623
0.68763119 0.37531390 0.40490758
0.56263119 0.37531390 0.33911353
0.69289549 0.38301860 0.66660755
0.56287268 0.25593292 0.53496068
0.68763119 0.25031390 0.46994019
0.56263119 0.25031390 0.27327072
0.74742416 0.24922800 0.70108540
0.56442777 0.62605754 0.61009289
0.68763119 0.62531390 0.40490758
0.56263119 0.62531390 0.33911353
0.69314617 0.62833002 0.67592556
0.56301950 0.50323098 0.53925270
0.68763119 0.50031390 0.46994019
0.56263119 0.50031390 0.27327072
0.72719311 0.50091176 0.73538323
0.56492282 0.86909120 0.60331387
0.68763119 0.87531390 0.40490758
0.56263119 0.87531390 0.33911353
0.68628076 0.87459352 0.67447169
0.56280286 0.74579951 0.53665684
0.68763119 0.75031390 0.46994019
0.56263119 0.75031390 0.27327072
0.72781932 0.75365631 0.74220197
0.81266898 0.11865829 0.60205951
0.93763119 0.12531390 0.40490758
0.81263119 0.12531390 0.33911353
0.93692514 0.12952756 0.66897869
0.81224711 0.99784655 0.53397545
0.93763119 0.00031390 0.46994019
0.81263119 0.00031390 0.27327072
0.98616976 0.00143752 0.71802875
0.81196827 0.37548488 0.59429636
0.93763119 0.37531390 0.40490758
0.81263119 0.37531390 0.33911353
0.93113536 0.37016726 0.66685814
0.81268210 0.24547389 0.53530986
0.93763119 0.25031390 0.46994019
0.81263119 0.25031390 0.27327072
0.89260434 0.25004413 0.73140984
0.81008894 0.63055538 0.60185358
0.93763119 0.62531390 0.40490758
0.81263119 0.62531390 0.33911353
0.93161347 0.63391705 0.67455101
0.81218258 0.50525433 0.53476915
0.93763119 0.50031390 0.46994019
0.81263119 0.50031390 0.27327072
0.87139512 0.50069752 0.70294575
0.80969885 0.88036174 0.60490710
0.93763119 0.87531390 0.40490758
0.81263119 0.87531390 0.33911353
0.93572449 0.87328677 0.67026631
0.81252900 0.75555165 0.53661206
0.93763119 0.75031390 0.46994019
0.81263119 0.75031390 0.27327072
0.88366045 0.75722928 0.73386647
0.71911376 0.74481776 0.86230258
0.76616376 0.66260285 0.88197379
0.62543824 0.73830624 0.88121771
0.90127487 0.76687016 0.80564002
0.75778466 0.81428156 0.90630773
position of ions in cartesian coordinates (Angst):
0.96389779 2.00509898 12.56698341
2.88221772 1.92495684 8.44714954
0.96208272 1.92495684 7.07455933
2.91346354 2.04732536 13.95592185
0.95738469 15.35528595 11.24240774
2.88221772 0.00482184 9.80385465
0.96208272 0.00482184 5.70095190
2.06011023 0.05266884 14.80663319
0.96414971 5.76125923 12.64781167
2.88221772 5.76522684 8.44714954
0.96208272 5.76522684 7.07455933
2.96627125 5.63390159 13.95660216
0.96240745 3.90150710 11.16840843
2.88221772 3.84509184 9.80385465
0.96208272 3.84509184 5.70095190
3.52714452 3.83389761 15.39746675
0.90198173 9.61074680 12.65796349
2.88221772 9.60549684 8.44714954
0.96208272 9.60549684 7.07455933
2.93344124 9.57806180 13.88552810
0.95255301 7.68734911 11.25606124
2.88221772 7.68536184 9.80385465
0.96208272 7.68536184 5.70095190
3.94651153 7.62560586 14.63109369
0.92164744 13.33556676 12.54586593
2.88221772 13.44576684 8.44714954
0.96208272 13.44576684 7.07455933
2.86185722 13.43270578 13.89138759
0.95622723 11.45090848 11.16896732
2.88221772 11.52563184 9.80385465
0.96208272 11.52563184 5.70095190
3.95269529 11.51058121 14.65710684
4.78549916 1.83451864 12.52907271
6.72248772 1.92495684 8.44714954
4.80235272 1.92495684 7.07455933
6.74418601 1.91895204 13.86092230
4.79851936 0.01159255 11.09307103
6.72248772 0.00482184 9.80385465
4.80235272 0.00482184 5.70095190
7.67905766 15.30555937 14.69972190
4.80469390 5.75115778 12.43239044
6.72248772 5.76522684 8.44714954
4.80235272 5.76522684 7.07455933
6.65731511 5.89518204 13.92911971
4.79568448 3.78045058 11.16031567
6.72248772 3.84509184 9.80385465
4.80235272 3.84509184 5.70095190
5.75680882 3.88686722 14.66406637
4.85026608 9.62084149 12.41587614
6.72248772 9.60549684 8.44714954
4.80235272 9.60549684 7.07455933
6.62568880 9.59236419 13.96268612
4.80630728 7.68266536 11.10280082
6.72248772 7.68536184 9.80385465
4.80235272 7.68536184 5.70095190
6.15989185 7.71509582 15.36246129
4.81253220 13.54008234 12.52531443
6.72248772 13.44576684 8.44714954
4.80235272 13.44576684 7.07455933
6.69800692 13.32689620 13.93386621
4.80582724 11.59222765 11.15519198
6.72248772 11.52563184 9.80385465
4.80235272 11.52563184 5.70095190
6.17750056 11.49046680 15.32664429
8.66368522 2.02140922 12.49205824
10.56275772 1.92495684 8.44714954
8.64262272 1.92495684 7.07455933
10.51602824 1.81506306 13.93119797
8.65040003 15.34604304 11.23167449
10.56275772 0.00482184 9.80385465
8.64262272 0.00482184 5.70095190
9.91074209 15.35722882 15.31259963
8.64314623 5.79965778 12.62367776
10.56275772 5.76522684 8.44714954
8.64262272 5.76522684 7.07455933
10.64362305 5.88357936 13.90671338
8.64633227 3.93140606 11.16030691
10.56275772 3.84509184 9.80385465
8.64262272 3.84509184 5.70095190
11.48124232 3.82841125 14.62598753
8.67022013 9.61691996 12.72770906
10.56275772 9.60549684 8.44714954
8.64262272 9.60549684 7.07455933
10.64747377 9.65182770 14.10110496
8.64858758 7.73017134 11.24984669
10.56275772 7.68536184 9.80385465
8.64262272 7.68536184 5.70095190
11.17047154 7.69454562 15.34150611
8.67782463 13.35017945 12.58628569
10.56275772 13.44576684 8.44714954
8.64262272 13.44576684 7.07455933
10.54201366 13.43470103 14.07077444
8.64525976 11.45628594 11.19569206
10.56275772 11.52563184 9.80385465
8.64262272 11.52563184 5.70095190
11.18009080 11.57697487 15.48375812
12.48347322 1.82271949 12.56011733
14.40302772 1.92495684 8.44714954
12.48289272 1.92495684 7.07455933
14.39218203 1.98968321 13.95617991
12.47699284 15.32800068 11.13975312
14.40302772 0.00482184 9.80385465
12.48289272 0.00482184 5.70095190
15.14863258 0.02208186 14.97945834
12.47270955 5.76785328 12.39816312
14.40302772 5.76522684 8.44714954
12.48289272 5.76522684 7.07455933
14.30324476 5.68616889 13.91194117
12.48367475 3.77074406 11.16759147
14.40302772 3.84509184 9.80385465
12.48289272 3.84509184 5.70095190
13.71136668 3.84094788 15.25861357
12.44384101 9.68601164 12.55582124
14.40302772 9.60549684 8.44714954
12.48289272 9.60549684 7.07455933
14.31058904 9.73765052 14.07242921
12.47600159 7.76125218 11.15631123
14.40302772 7.68536184 9.80385465
12.48289272 7.68536184 5.70095190
13.38557015 7.69125466 14.66479800
12.43784881 13.52330712 12.61952353
14.40302772 13.44576684 8.44714954
12.48289272 13.44576684 7.07455933
14.37373875 13.41462794 13.98304214
12.48132297 11.60608934 11.19475787
14.40302772 11.52563184 9.80385465
12.48289272 11.52563184 5.70095190
13.57397887 11.63185955 15.30986359
11.04636400 11.44120520 17.98928744
11.76910281 10.17829539 18.39966665
9.60740684 11.34118122 18.38389337
13.84455538 11.77995388 16.80719765
11.64039079 12.50824419 18.90731936
--------------------------------------------------------------------------------------------------------
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 170294. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12483. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0001: real time 0.0001
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 1597
Maximum index for augmentation-charges 520 (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 0.0412: real time 0.0412
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.7495: real time 0.7493
SETDIJ: cpu time 0.0729: real time 0.0729
EDDAV: cpu time 6.0628: real time 6.4019
DOS: cpu time 0.0192: real time 0.0192
--------------------------------------------
LOOP: cpu time 6.9069: real time 7.2458
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1529457E+04 (-0.1224744E+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 = 25668.66475103
-Hartree energ DENC = -38235.63670379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.47469948
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.00510023
eigenvalues EBANDS = -418.87116863
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1529.45702530 eV
energy without entropy = 1529.46212553 energy(sigma->0) = 1529.45872537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 11.8519: real time 12.0219
DOS: cpu time 0.0007: real time 0.0008
--------------------------------------------
LOOP: cpu time 11.8533: real time 12.0234
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2027498E+04 (-0.1942000E+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 = 25668.66475103
-Hartree energ DENC = -38235.63670379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.47469948
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.05271632
eigenvalues EBANDS = -2446.42655186
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.04054138 eV
energy without entropy = -498.09325770 energy(sigma->0) = -498.05811349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 13.6006: real time 13.7037
DOS: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 13.6146: real time 13.7176
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1687232E+03 (-0.1646304E+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 = 25668.66475103
-Hartree energ DENC = -38235.63670379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.47469948
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.24677514
eigenvalues EBANDS = -2614.85022665
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.76370763 eV
energy without entropy = -666.51693249 energy(sigma->0) = -666.68144925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 15.4178: real time 15.5817
DOS: cpu time 0.0069: real time 0.0071
--------------------------------------------
LOOP: cpu time 15.4255: real time 15.5896
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.8265481E+01 (-0.8193743E+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 = 25668.66475103
-Hartree energ DENC = -38235.63670379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.47469948
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.26132017
eigenvalues EBANDS = -2623.10116275
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -675.02918876 eV
energy without entropy = -674.76786860 energy(sigma->0) = -674.94208204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 13.3918: real time 13.5722
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1491: real time 0.2728
MIXING: cpu time 0.0219: real time 0.0219
--------------------------------------------
LOOP: cpu time 13.5642: real time 13.8684
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2099766E+00 (-0.2094424E+00)
number of electron 520.0000034 magnetization
augmentation part -30.7917139 magnetization
Broyden mixing:
rms(total) = 0.40932E+01 rms(broyden)= 0.40930E+01
rms(prec ) = 0.42729E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38235.63670379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.47469948
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.26241968
eigenvalues EBANDS = -2623.31003985
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -675.23916537 eV
energy without entropy = -674.97674570 energy(sigma->0) = -675.15169215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.6311: real time 0.7129
SETDIJ: cpu time 0.0440: real time 0.0440
EDDAV: cpu time 11.6256: real time 12.0366
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1520: real time 0.1625
MIXING: cpu time 0.0220: real time 0.0220
--------------------------------------------
LOOP: cpu time 12.4761: real time 12.9796
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1305713E+02 (-0.2002387E+01)
number of electron 520.0000025 magnetization
augmentation part -30.4007748 magnetization
Broyden mixing:
rms(total) = 0.24316E+01 rms(broyden)= 0.24315E+01
rms(prec ) = 0.25107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3369
2.3369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38484.88701604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1200.07527875
PAW double counting = 25072.33268821 -22809.06774654
entropy T*S EENTRO = -0.06582023
eigenvalues EBANDS = -2369.36571092
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -662.18203111 eV
energy without entropy = -662.11621089 energy(sigma->0) = -662.16009104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.6147: real time 0.6185
SETDIJ: cpu time 0.0460: real time 0.0461
EDDAV: cpu time 12.2791: real time 12.9036
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1782: real time 0.2010
MIXING: cpu time 0.0230: real time 0.0230
--------------------------------------------
LOOP: cpu time 13.1424: real time 13.7943
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.3096824E+01 (-0.1642511E+01)
number of electron 520.0000029 magnetization
augmentation part -30.0814566 magnetization
Broyden mixing:
rms(total) = 0.62967E+00 rms(broyden)= 0.62959E+00
rms(prec ) = 0.96531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5589
0.6777 2.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38671.97756254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.94455875
PAW double counting = 52623.54753935 -50367.24244589
entropy T*S EENTRO = -0.17672457
eigenvalues EBANDS = -2193.23830815
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.08520740 eV
energy without entropy = -658.90848283 energy(sigma->0) = -659.02629921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.6139: real time 0.6153
SETDIJ: cpu time 0.0439: real time 0.0439
EDDAV: cpu time 12.8650: real time 13.2938
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1639: real time 0.1759
MIXING: cpu time 0.0210: real time 0.0213
--------------------------------------------
LOOP: cpu time 13.7092: real time 14.1518
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.4844749E+00 (-0.8547827E+00)
number of electron 520.0000015 magnetization
augmentation part -30.0107967 magnetization
Broyden mixing:
rms(total) = 0.35368E+00 rms(broyden)= 0.35358E+00
rms(prec ) = 0.49959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
2.4746 0.8164 0.4510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38703.84596568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.52616808
PAW double counting = 56454.36145071 -54198.34240415
entropy T*S EENTRO = -0.01171798
eigenvalues EBANDS = -2163.18278050
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.60073254 eV
energy without entropy = -658.58901456 energy(sigma->0) = -658.59682655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.5966: real time 0.6082
SETDIJ: cpu time 0.0437: real time 0.0438
EDDAV: cpu time 12.5620: real time 12.7868
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1142: real time 0.1955
MIXING: cpu time 0.0689: real time 0.0689
--------------------------------------------
LOOP: cpu time 13.3869: real time 13.7044
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2601783E+00 (-0.1581465E+00)
number of electron 520.0000019 magnetization
augmentation part -30.0086481 magnetization
Broyden mixing:
rms(total) = 0.19724E+00 rms(broyden)= 0.19721E+00
rms(prec ) = 0.23860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
2.4568 0.9810 0.9810 0.4212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38704.90993192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.50227751
PAW double counting = 58129.46406853 -55873.20227409
entropy T*S EENTRO = -0.07718877
eigenvalues EBANDS = -2163.05980362
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.34055425 eV
energy without entropy = -658.26336548 energy(sigma->0) = -658.31482466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.6390: real time 0.6386
SETDIJ: cpu time 0.0444: real time 0.0444
EDDAV: cpu time 13.0757: real time 13.4548
DOS: cpu time 0.0047: real time 0.0048
CHARGE: cpu time 0.1617: real time 0.2252
MIXING: cpu time 0.0308: real time 0.0308
--------------------------------------------
LOOP: cpu time 13.9572: real time 14.3995
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1325037E-01 (-0.6444231E-01)
number of electron 520.0000019 magnetization
augmentation part -30.0203381 magnetization
Broyden mixing:
rms(total) = 0.16585E+00 rms(broyden)= 0.16583E+00
rms(prec ) = 0.23272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
2.3844 1.2374 1.2374 0.4428 0.3753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38710.62006175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.42426581
PAW double counting = 58210.57880646 -55954.05388859
entropy T*S EENTRO = -0.07106993
eigenvalues EBANDS = -2157.71017815
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.35380462 eV
energy without entropy = -658.28273469 energy(sigma->0) = -658.33011465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.6018: real time 0.6025
SETDIJ: cpu time 0.0431: real time 0.0431
EDDAV: cpu time 12.1893: real time 12.7433
DOS: cpu time 0.0545: real time 0.0546
CHARGE: cpu time 0.2087: real time 0.3261
MIXING: cpu time 0.0539: real time 0.0542
--------------------------------------------
LOOP: cpu time 13.1523: real time 13.8247
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.3158881E-01 (-0.3805692E-01)
number of electron 520.0000019 magnetization
augmentation part -30.0294282 magnetization
Broyden mixing:
rms(total) = 0.10452E+00 rms(broyden)= 0.10450E+00
rms(prec ) = 0.14295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0945
2.2814 1.4169 1.4169 0.7079 0.4317 0.3120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38719.23947705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.46918400
PAW double counting = 57951.92330489 -55695.09233271
entropy T*S EENTRO = -0.07658656
eigenvalues EBANDS = -2149.31479353
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.32221581 eV
energy without entropy = -658.24562926 energy(sigma->0) = -658.29668696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.6240: real time 0.6258
SETDIJ: cpu time 0.0449: real time 0.0449
EDDAV: cpu time 12.4119: real time 12.6928
DOS: cpu time 0.0183: real time 0.0183
CHARGE: cpu time 0.2618: real time 0.3320
MIXING: cpu time 0.0512: real time 0.0512
--------------------------------------------
LOOP: cpu time 13.4128: real time 13.7658
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.6798474E-02 (-0.1245968E-01)
number of electron 520.0000019 magnetization
augmentation part -30.0383520 magnetization
Broyden mixing:
rms(total) = 0.67691E-01 rms(broyden)= 0.67679E-01
rms(prec ) = 0.88485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0793
1.8195 1.8072 1.8072 0.9230 0.4581 0.4581 0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38725.25733871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.46116611
PAW double counting = 57694.82365535 -55437.80451145
entropy T*S EENTRO = -0.08479953
eigenvalues EBANDS = -2143.47811004
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.31541734 eV
energy without entropy = -658.23061780 energy(sigma->0) = -658.28715083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.8266: real time 0.8272
SETDIJ: cpu time 0.0445: real time 0.0445
EDDAV: cpu time 12.0333: real time 12.1391
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1532: real time 0.1653
MIXING: cpu time 0.0341: real time 0.0346
--------------------------------------------
LOOP: cpu time 13.0934: real time 13.2122
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2408315E-02 (-0.4710682E-02)
number of electron 520.0000020 magnetization
augmentation part -30.0425785 magnetization
Broyden mixing:
rms(total) = 0.44375E-01 rms(broyden)= 0.44370E-01
rms(prec ) = 0.57162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0944
2.2400 2.2400 1.3486 0.8955 0.8955 0.4718 0.3771 0.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38730.25790250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.35439567
PAW double counting = 57511.75942889 -55254.62428607
entropy T*S EENTRO = -0.08572601
eigenvalues EBANDS = -2138.69698081
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.31300902 eV
energy without entropy = -658.22728301 energy(sigma->0) = -658.28443369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.5439: real time 0.7668
SETDIJ: cpu time 0.0422: real time 0.0659
EDDAV: cpu time 12.4028: real time 12.7192
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1564: real time 0.1664
MIXING: cpu time 0.0283: real time 0.0283
--------------------------------------------
LOOP: cpu time 13.1753: real time 13.7482
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1073768E-02 (-0.2082295E-02)
number of electron 520.0000020 magnetization
augmentation part -30.0440634 magnetization
Broyden mixing:
rms(total) = 0.29968E-01 rms(broyden)= 0.29964E-01
rms(prec ) = 0.41164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
2.3746 2.3746 1.4472 1.1040 1.1040 0.4951 0.4951 0.3707 0.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38735.92015913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.18389542
PAW double counting = 57433.47160314 -55176.28856209
entropy T*S EENTRO = -0.08118763
eigenvalues EBANDS = -2133.25658727
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.31193526 eV
energy without entropy = -658.23074762 energy(sigma->0) = -658.28487271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.6532: real time 0.6540
SETDIJ: cpu time 0.0622: real time 0.0622
EDDAV: cpu time 12.7097: real time 12.9025
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.1693: real time 0.3141
MIXING: cpu time 0.0299: real time 0.0301
--------------------------------------------
LOOP: cpu time 13.6291: real time 13.9678
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1040124E-02 (-0.9777464E-03)
number of electron 520.0000020 magnetization
augmentation part -30.0432737 magnetization
Broyden mixing:
rms(total) = 0.19442E-01 rms(broyden)= 0.19439E-01
rms(prec ) = 0.29930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1149
2.4560 2.4560 1.6449 1.1639 1.1639 0.7015 0.5002 0.2847 0.4122 0.3662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38740.99444735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.02403779
PAW double counting = 57365.77685323 -55108.58430236
entropy T*S EENTRO = -0.08619042
eigenvalues EBANDS = -2128.34562359
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.31089513 eV
energy without entropy = -658.22470471 energy(sigma->0) = -658.28216499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.6258: real time 0.6271
SETDIJ: cpu time 0.0431: real time 0.0431
EDDAV: cpu time 12.6785: real time 13.1319
DOS: cpu time 0.0012: real time 0.0012
CHARGE: cpu time 0.1989: real time 0.2202
MIXING: cpu time 0.0393: real time 0.0394
--------------------------------------------
LOOP: cpu time 13.5879: real time 14.0642
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.4094454E-03 (-0.8232170E-03)
number of electron 520.0000020 magnetization
augmentation part -30.0422815 magnetization
Broyden mixing:
rms(total) = 0.16802E-01 rms(broyden)= 0.16799E-01
rms(prec ) = 0.28288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1030
2.5838 2.5838 1.8781 1.3065 0.9324 0.9324 0.5089 0.4459 0.3749 0.2846
0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38744.46598616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.93708481
PAW double counting = 57317.74582068 -55060.55696652
entropy T*S EENTRO = -0.08527371
eigenvalues EBANDS = -2124.95866721
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.31130458 eV
energy without entropy = -658.22603087 energy(sigma->0) = -658.28288001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.6618: real time 0.6621
SETDIJ: cpu time 0.0628: real time 0.0628
EDDAV: cpu time 12.4747: real time 12.6530
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1909: real time 0.3667
MIXING: cpu time 0.0344: real time 0.0345
--------------------------------------------
LOOP: cpu time 13.4261: real time 13.7805
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.6444938E-04 (-0.4135723E-03)
number of electron 520.0000020 magnetization
augmentation part -30.0412743 magnetization
Broyden mixing:
rms(total) = 0.88624E-02 rms(broyden)= 0.88599E-02
rms(prec ) = 0.14854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1090
2.7494 2.7494 1.8478 1.4593 0.9788 0.9788 0.6631 0.4922 0.4609 0.3703
0.2845 0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38748.38114559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.85353444
PAW double counting = 57256.16899629 -54998.98158354
entropy T*S EENTRO = -0.08508999
eigenvalues EBANDS = -2121.12586491
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.31136903 eV
energy without entropy = -658.22627903 energy(sigma->0) = -658.28300569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.6177: real time 0.6202
SETDIJ: cpu time 0.0439: real time 0.0439
EDDAV: cpu time 12.1843: real time 12.3292
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.1947: real time 0.2234
MIXING: cpu time 0.0652: real time 0.0652
--------------------------------------------
LOOP: cpu time 13.1109: real time 13.2870
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.6905143E-03 (-0.1396249E-03)
number of electron 520.0000020 magnetization
augmentation part -30.0406037 magnetization
Broyden mixing:
rms(total) = 0.66761E-02 rms(broyden)= 0.66753E-02
rms(prec ) = 0.10981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
3.3309 2.5570 1.7536 1.7536 1.1262 1.1262 0.8272 0.5212 0.4558 0.4543
0.3682 0.2849 0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38751.78135098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.79160752
PAW double counting = 57206.46348508 -54949.26789960
entropy T*S EENTRO = -0.08592560
eigenvalues EBANDS = -2117.79561406
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.31205954 eV
energy without entropy = -658.22613394 energy(sigma->0) = -658.28341767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.6935: real time 0.6941
SETDIJ: cpu time 0.1002: real time 0.1002
EDDAV: cpu time 12.4872: real time 12.5879
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1813: real time 0.1941
MIXING: cpu time 0.0891: real time 0.0891
--------------------------------------------
LOOP: cpu time 13.5530: real time 13.6672
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1179638E-02 (-0.6263114E-04)
number of electron 520.0000020 magnetization
augmentation part -30.0403207 magnetization
Broyden mixing:
rms(total) = 0.47484E-02 rms(broyden)= 0.47480E-02
rms(prec ) = 0.75745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1487
3.4080 2.4905 1.9759 1.9759 1.1407 1.1407 0.7929 0.7929 0.5459 0.4464
0.4464 0.3679 0.2850 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38754.73941949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.75397867
PAW double counting = 57177.95299669 -54920.74533320
entropy T*S EENTRO = -0.08555686
eigenvalues EBANDS = -2114.88880079
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.31323918 eV
energy without entropy = -658.22768232 energy(sigma->0) = -658.28472022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.7912: real time 0.7920
SETDIJ: cpu time 0.0754: real time 0.0753
EDDAV: cpu time 12.8055: real time 12.8927
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1458: real time 0.1577
MIXING: cpu time 0.0439: real time 0.0438
--------------------------------------------
LOOP: cpu time 13.8638: real time 13.9636
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1166624E-02 (-0.3578212E-04)
number of electron 520.0000020 magnetization
augmentation part -30.0400450 magnetization
Broyden mixing:
rms(total) = 0.35256E-02 rms(broyden)= 0.35251E-02
rms(prec ) = 0.60976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1582
3.5569 2.4456 2.4456 1.8363 1.3321 1.0159 1.0159 0.9166 0.5405 0.4696
0.4696 0.4037 0.3668 0.2850 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38756.20598722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.74366718
PAW double counting = 57185.83186166 -54928.62335200
entropy T*S EENTRO = -0.08551121
eigenvalues EBANDS = -2113.43460300
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.31440580 eV
energy without entropy = -658.22889459 energy(sigma->0) = -658.28590207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.6409: real time 0.7428
SETDIJ: cpu time 0.0463: real time 0.0464
EDDAV: cpu time 11.7098: real time 11.8603
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.2118: real time 0.2869
MIXING: cpu time 0.0611: real time 0.0612
--------------------------------------------
LOOP: cpu time 12.6713: real time 12.9989
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1524319E-02 (-0.2053166E-04)
number of electron 520.0000020 magnetization
augmentation part -30.0397109 magnetization
Broyden mixing:
rms(total) = 0.24229E-02 rms(broyden)= 0.24226E-02
rms(prec ) = 0.39285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
4.1303 2.4741 2.4741 1.6188 1.6188 1.1158 1.1158 0.8735 0.8735 0.5483
0.4512 0.4512 0.3677 0.3875 0.2850 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38757.99357357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.73198958
PAW double counting = 57192.99168148 -54935.78603562
entropy T*S EENTRO = -0.08584318
eigenvalues EBANDS = -2111.65702279
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.31593012 eV
energy without entropy = -658.23008694 energy(sigma->0) = -658.28731573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.6166: real time 0.6166
SETDIJ: cpu time 0.0457: real time 0.0459
EDDAV: cpu time 11.0685: real time 11.2591
DOS: cpu time 0.0065: real time 0.0065
CHARGE: cpu time 0.2412: real time 0.3237
MIXING: cpu time 0.0755: real time 0.0756
--------------------------------------------
LOOP: cpu time 12.0560: real time 12.3294
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1121269E-02 (-0.1319133E-04)
number of electron 520.0000020 magnetization
augmentation part -30.0394746 magnetization
Broyden mixing:
rms(total) = 0.22423E-02 rms(broyden)= 0.22422E-02
rms(prec ) = 0.30710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2056
4.5241 2.5046 2.0936 1.9043 1.9043 1.2094 1.2094 0.9182 0.9182 0.5501
0.5501 0.4528 0.4528 0.2850 0.2723 0.3687 0.3775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38759.41821974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.72604302
PAW double counting = 57182.79152969 -54925.58451666
entropy T*S EENTRO = -0.08573356
eigenvalues EBANDS = -2110.24092124
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.31705139 eV
energy without entropy = -658.23131783 energy(sigma->0) = -658.28847354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 1.1621: real time 1.2485
SETDIJ: cpu time 0.0444: real time 0.0653
EDDAV: cpu time 10.1879: real time 10.5777
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.2178: real time 0.2453
MIXING: cpu time 0.0739: real time 0.0738
--------------------------------------------
LOOP: cpu time 11.6892: real time 12.2141
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.6494627E-03 (-0.5637893E-05)
number of electron 520.0000020 magnetization
augmentation part -30.0394779 magnetization
Broyden mixing:
rms(total) = 0.14112E-02 rms(broyden)= 0.14110E-02
rms(prec ) = 0.19302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
5.2191 2.6890 2.6890 2.5198 1.5036 1.5036 1.0002 1.0002 1.0531 0.8520
0.5529 0.2850 0.2723 0.4709 0.4498 0.4498 0.3679 0.3784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38760.11710889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.72565240
PAW double counting = 57181.06803956 -54923.85909132
entropy T*S EENTRO = -0.08572991
eigenvalues EBANDS = -2109.54501103
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.31770085 eV
energy without entropy = -658.23197094 energy(sigma->0) = -658.28912421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 1.0858: real time 1.0850
SETDIJ: cpu time 0.0987: real time 0.0988
EDDAV: cpu time 8.9937: real time 9.2148
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1621: real time 0.1730
MIXING: cpu time 0.0465: real time 0.0465
--------------------------------------------
LOOP: cpu time 10.3886: real time 10.6200
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.6703652E-03 (-0.3693325E-05)
number of electron 520.0000020 magnetization
augmentation part -30.0396172 magnetization
Broyden mixing:
rms(total) = 0.79227E-03 rms(broyden)= 0.79222E-03
rms(prec ) = 0.10388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3542
6.4263 2.9885 2.5091 2.0281 2.0281 1.3478 1.3478 1.0625 1.0625 0.8472
0.8472 0.5601 0.2850 0.2723 0.4676 0.4514 0.4514 0.3679 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38760.59342582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.72825553
PAW double counting = 57191.80003092 -54934.58980482
entropy T*S EENTRO = -0.08573067
eigenvalues EBANDS = -2109.06803844
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.31837122 eV
energy without entropy = -658.23264055 energy(sigma->0) = -658.28979433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.8718: real time 0.8717
SETDIJ: cpu time 0.1148: real time 0.1148
EDDAV: cpu time 8.8685: real time 9.2071
DOS: cpu time 0.0016: real time 0.0016
CHARGE: cpu time 0.1752: real time 0.2006
MIXING: cpu time 0.0487: real time 0.0486
--------------------------------------------
LOOP: cpu time 10.0816: real time 10.4455
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2222484E-03 (-0.1504959E-05)
number of electron 520.0000020 magnetization
augmentation part -30.0395828 magnetization
Broyden mixing:
rms(total) = 0.59149E-03 rms(broyden)= 0.59145E-03
rms(prec ) = 0.74584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
6.8190 3.1382 2.4989 2.1746 2.1746 1.4664 1.4664 1.0328 1.0328 0.8475
0.8475 0.6796 0.5589 0.2850 0.2723 0.4789 0.4500 0.4500 0.3678 0.3784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38760.83477135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.72722758
PAW double counting = 57191.22674984 -54934.01804499
entropy T*S EENTRO = -0.08572537
eigenvalues EBANDS = -2108.82642717
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.31859347 eV
energy without entropy = -658.23286810 energy(sigma->0) = -658.29001834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.7205: real time 0.7207
SETDIJ: cpu time 0.0455: real time 0.0455
EDDAV: cpu time 7.9960: real time 8.3104
DOS: cpu time 0.0011: real time 0.0056
CHARGE: cpu time 0.1901: real time 0.3468
MIXING: cpu time 0.0612: real time 0.0614
--------------------------------------------
LOOP: cpu time 9.0154: real time 9.4915
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.9371563E-04 (-0.3864206E-06)
number of electron 520.0000020 magnetization
augmentation part -30.0395791 magnetization
Broyden mixing:
rms(total) = 0.36913E-03 rms(broyden)= 0.36911E-03
rms(prec ) = 0.51792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4139
7.4105 3.3210 2.4447 2.4447 2.4750 1.5124 1.5124 1.0175 1.0175 0.9741
0.9091 0.9091 0.2850 0.2723 0.5553 0.5093 0.4725 0.4519 0.4519 0.3679
0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38760.90585125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.72711785
PAW double counting = 57189.45317155 -54932.24502718
entropy T*S EENTRO = -0.08577264
eigenvalues EBANDS = -2108.75494296
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.31868718 eV
energy without entropy = -658.23291454 energy(sigma->0) = -658.29009630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 1.0208: real time 1.0255
SETDIJ: cpu time 0.0443: real time 0.0443
EDDAV: cpu time 8.0656: real time 8.5422
DOS: cpu time 0.0012: real time 0.0058
CHARGE: cpu time 0.1156: real time 0.1773
MIXING: cpu time 0.0572: real time 0.0570
--------------------------------------------
LOOP: cpu time 9.3061: real time 9.8536
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1182829E-03 (-0.5977888E-06)
number of electron 520.0000020 magnetization
augmentation part -30.0395870 magnetization
Broyden mixing:
rms(total) = 0.21322E-03 rms(broyden)= 0.21321E-03
rms(prec ) = 0.31556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4129
7.7303 3.4093 2.3745 2.3745 2.3503 1.5298 1.5298 1.4159 1.0694 1.0694
0.8758 0.8758 0.7685 0.2850 0.2723 0.5605 0.3679 0.3783 0.4899 0.4510
0.4510 0.4557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38760.97638528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.72751763
PAW double counting = 57187.61296961 -54930.40503551
entropy T*S EENTRO = -0.08575755
eigenvalues EBANDS = -2108.68393225
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.31880546 eV
energy without entropy = -658.23304791 energy(sigma->0) = -658.29021961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.9272: real time 0.9598
SETDIJ: cpu time 0.0479: real time 0.0479
EDDAV: cpu time 7.8894: real time 8.0575
DOS: cpu time 0.0219: real time 0.0220
CHARGE: cpu time 0.3516: real time 0.4160
MIXING: cpu time 0.1827: real time 0.1834
--------------------------------------------
LOOP: cpu time 9.4226: real time 9.6887
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3285323E-04 (-0.1459446E-06)
number of electron 520.0000020 magnetization
augmentation part -30.0396034 magnetization
Broyden mixing:
rms(total) = 0.19085E-03 rms(broyden)= 0.19085E-03
rms(prec ) = 0.24619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4034
7.8558 3.4097 2.4791 2.4791 1.9884 1.9884 1.5381 1.5381 1.0675 1.0675
0.8787 0.8787 0.8138 0.6125 0.2850 0.2723 0.5598 0.3679 0.3782 0.4722
0.4518 0.4518 0.4442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38760.99012230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.72782725
PAW double counting = 57187.51225352 -54930.30400943
entropy T*S EENTRO = -0.08576621
eigenvalues EBANDS = -2108.67021978
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.31883832 eV
energy without entropy = -658.23307211 energy(sigma->0) = -658.29024958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 1.6553: real time 1.6572
SETDIJ: cpu time 0.0689: real time 0.0688
EDDAV: cpu time 6.6593: real time 6.9550
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 0.3270: real time 0.4735
MIXING: cpu time 0.2539: real time 0.2547
--------------------------------------------
LOOP: cpu time 8.9678: real time 9.4124
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1621664E-04 (-0.8406507E-07)
number of electron 520.0000020 magnetization
augmentation part -30.0396137 magnetization
Broyden mixing:
rms(total) = 0.13259E-03 rms(broyden)= 0.13258E-03
rms(prec ) = 0.17898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4502
8.0275 3.5548 2.5120 2.5120 2.5156 2.3347 1.5627 1.5627 1.1394 1.0263
1.0263 0.9561 0.9561 0.9060 0.2850 0.2723 0.5606 0.5281 0.3679 0.3783
0.4780 0.4504 0.4504 0.4425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38760.99541361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.72785648
PAW double counting = 57187.65597521 -54930.44753437
entropy T*S EENTRO = -0.08577093
eigenvalues EBANDS = -2108.66510750
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.31885453 eV
energy without entropy = -658.23308360 energy(sigma->0) = -658.29026422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 1.6754: real time 1.6764
SETDIJ: cpu time 0.0748: real time 0.0748
EDDAV: cpu time 7.1605: real time 7.5599
DOS: cpu time 0.0201: real time 0.0201
CHARGE: cpu time 0.3768: real time 0.4871
MIXING: cpu time 0.1931: real time 0.1934
--------------------------------------------
LOOP: cpu time 9.5035: real time 10.0144
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2098173E-04 (-0.1680327E-06)
number of electron 520.0000020 magnetization
augmentation part -30.0396068 magnetization
Broyden mixing:
rms(total) = 0.76821E-04 rms(broyden)= 0.76815E-04
rms(prec ) = 0.11361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
8.1927 4.2266 3.0288 2.3659 2.3659 1.9921 1.6090 1.6090 1.5235 1.0490
1.0490 0.9186 0.9186 0.8880 0.2850 0.2723 0.5954 0.5545 0.5276 0.3679
0.3783 0.4712 0.4503 0.4503 0.4386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38761.00993676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.72750797
PAW double counting = 57187.45705488 -54930.24874235
entropy T*S EENTRO = -0.08576984
eigenvalues EBANDS = -2108.65082662
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.31887552 eV
energy without entropy = -658.23310567 energy(sigma->0) = -658.29028557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 1.7766: real time 1.7743
SETDIJ: cpu time 0.1205: real time 0.1204
EDDAV: cpu time 6.6532: real time 6.9086
DOS: cpu time 0.0012: real time 0.0012
--------------------------------------------
LOOP: cpu time 8.5532: real time 8.8066
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4406473E-05 (-0.7497186E-07)
number of electron 520.0000020 magnetization
augmentation part -30.0396068 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25668.66475103
-Hartree energ DENC = -38761.01663782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.72738484
PAW double counting = 57187.20778764 -54929.99954861
entropy T*S EENTRO = -0.08577100
eigenvalues EBANDS = -2108.64417844
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.31887992 eV
energy without entropy = -658.23310892 energy(sigma->0) = -658.29028959
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -88.5567 2 -88.3358 3 -88.0818 4 -88.6146 5 -88.5459
6 -88.3071 7 -88.4630 8 -88.7589 9 -88.7025 10 -88.3393
11 -88.0712 12 -88.6407 13 -88.3242 14 -88.3062 15 -88.4297
16 -88.3058 17 -88.8222 18 -88.3328 19 -88.0480 20 -88.7004
21 -88.5833 22 -88.3518 23 -88.3919 24 -89.0713 25 -88.5575
26 -88.3313 27 -88.0625 28 -88.6628 29 -88.3453 30 -88.3317
31 -88.4074 32 -89.1670 33 -88.5436 34 -88.3286 35 -88.0779
36 -88.6125 37 -88.2363 38 -88.3311 39 -88.4080 40 -89.0340
41 -88.5317 42 -88.3312 43 -88.0860 44 -88.5908 45 -88.4171
46 -88.3375 47 -88.3999 48 -89.1377 49 -88.5216 50 -88.3394
51 -88.0904 52 -88.4954 53 -88.2674 54 -88.2985 55 -88.5003
56 -88.1777 57 -88.5706 58 -88.3348 59 -88.0814 60 -88.6054
61 -88.3991 62 -88.3203 63 -88.4095 64 -88.2653 65 -88.4975
66 -88.3323 67 -88.0406 68 -88.5738 69 -88.5637 70 -88.3092
71 -88.4147 72 -88.3287 73 -88.6281 74 -88.3329 75 -88.0600
76 -88.5189 77 -88.3763 78 -88.3040 79 -88.4043 80 -88.9248
81 -88.6004 82 -88.3293 83 -88.0897 84 -88.5932 85 -88.4822
86 -88.2998 87 -88.4095 88 -88.1851 89 -88.5659 90 -88.3377
91 -88.0807 92 -88.6077 93 -88.3750 94 -88.3314 95 -88.4766
96 -88.6319 97 -88.5383 98 -88.3335 99 -88.0906 100 -88.5810
101 -88.2292 102 -88.3142 103 -88.4298 104 -88.5406 105 -88.4054
106 -88.3433 107 -88.0790 108 -88.5575 109 -88.3865 110 -88.3082
111 -88.4122 112 -88.2305 113 -88.4832 114 -88.3242 115 -88.0811
116 -88.6967 117 -88.3286 118 -88.3379 119 -88.4696 120 -88.9734
121 -88.4586 122 -88.3283 123 -88.0970 124 -88.5612 125 -88.3770
126 -88.3221 127 -88.4138 128 -88.6488 129 -88.4510 130 -35.5689
131 -35.5368 132 -35.8549 133 -35.6092
E-fermi : 0.5731 XC(G=0): -5.8173 alpha+bet : -6.3077
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -10.7583 2.00000
3 -10.5978 2.00000
4 -10.5871 2.00000
5 -10.4504 2.00000
6 -10.4201 2.00000
7 -10.2280 2.00000
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13 -9.8450 2.00000
14 -9.6978 2.00000
15 -9.5001 2.00000
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19 -9.2450 2.00000
20 -9.2026 2.00000
21 -9.1618 2.00000
22 -9.0469 2.00000
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24 -8.9644 2.00000
25 -8.9122 2.00000
26 -8.8005 2.00000
27 -8.7965 2.00000
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31 -8.6372 2.00000
32 -8.5796 2.00000
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36 -8.4258 2.00000
37 -8.4155 2.00000
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52 -7.7329 2.00000
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63 -6.9574 2.00000
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74 -6.2014 2.00000
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84 -5.6874 2.00000
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90 -5.5388 2.00000
91 -5.4872 2.00000
92 -5.4644 2.00000
93 -5.4112 2.00000
94 -5.3590 2.00000
95 -5.2857 2.00000
96 -5.2649 2.00000
97 -5.2403 2.00000
98 -5.2357 2.00000
99 -5.1968 2.00000
100 -5.0286 2.00000
101 -4.9926 2.00000
102 -4.9038 2.00000
103 -4.7551 2.00000
104 -4.6791 2.00000
105 -4.5109 2.00000
106 -4.4402 2.00000
107 -4.4127 2.00000
108 -4.3682 2.00000
109 -4.3275 2.00000
110 -4.3164 2.00000
111 -4.2022 2.00000
112 -4.1640 2.00000
113 -4.1270 2.00000
114 -4.0681 2.00000
115 -3.9854 2.00000
116 -3.9461 2.00000
117 -3.8309 2.00000
118 -3.8030 2.00000
119 -3.6363 2.00000
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128 -3.1840 2.00000
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130 -3.0972 2.00000
131 -3.0957 2.00000
132 -3.0544 2.00000
133 -3.0453 2.00000
134 -3.0133 2.00000
135 -3.0014 2.00000
136 -2.9759 2.00000
137 -2.9492 2.00000
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141 -2.8839 2.00000
142 -2.8453 2.00000
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145 -2.7377 2.00000
146 -2.6741 2.00000
147 -2.6384 2.00000
148 -2.6297 2.00000
149 -2.6192 2.00000
150 -2.6098 2.00000
151 -2.5798 2.00000
152 -2.5732 2.00000
153 -2.5511 2.00000
154 -2.5159 2.00000
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156 -2.4559 2.00000
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158 -2.3945 2.00000
159 -2.3777 2.00000
160 -2.3642 2.00000
161 -2.3394 2.00000
162 -2.3038 2.00000
163 -2.2819 2.00000
164 -2.2667 2.00000
165 -2.2482 2.00000
166 -2.1959 2.00000
167 -2.1766 2.00000
168 -2.1578 2.00000
169 -2.1277 2.00000
170 -2.0788 2.00000
171 -2.0525 2.00000
172 -2.0150 2.00000
173 -2.0066 2.00000
174 -1.9912 2.00000
175 -1.9718 2.00000
176 -1.9537 2.00000
177 -1.9108 2.00000
178 -1.8939 2.00000
179 -1.8602 2.00000
180 -1.8307 2.00000
181 -1.8131 2.00000
182 -1.7850 2.00000
183 -1.6936 2.00000
184 -1.6579 2.00000
185 -1.6227 2.00000
186 -1.5850 2.00000
187 -1.5646 2.00000
188 -1.5465 2.00000
189 -1.5329 2.00000
190 -1.5164 2.00000
191 -1.4547 2.00000
192 -1.4343 2.00000
193 -1.4154 2.00000
194 -1.3845 2.00000
195 -1.3640 2.00000
196 -1.3567 2.00000
197 -1.3288 2.00000
198 -1.3227 2.00000
199 -1.2894 2.00000
200 -1.2855 2.00000
201 -1.2548 2.00000
202 -1.2064 2.00000
203 -1.1940 2.00000
204 -1.1818 2.00000
205 -1.1483 2.00000
206 -1.0907 2.00000
207 -1.0658 2.00000
208 -1.0488 2.00000
209 -0.9828 2.00000
210 -0.9621 2.00000
211 -0.9456 2.00000
212 -0.9286 2.00000
213 -0.8633 2.00000
214 -0.8472 2.00000
215 -0.8043 2.00000
216 -0.7783 2.00000
217 -0.7459 2.00000
218 -0.6969 2.00000
219 -0.6528 2.00000
220 -0.6265 2.00000
221 -0.5451 2.00000
222 -0.5288 2.00000
223 -0.5033 2.00000
224 -0.4512 2.00000
225 -0.4490 2.00000
226 -0.4358 2.00000
227 -0.3085 2.00000
228 -0.2898 2.00000
229 -0.2773 2.00000
230 -0.1668 2.00000
231 -0.1494 2.00000
232 -0.1291 2.00001
233 -0.0746 2.00005
234 -0.0429 2.00012
235 -0.0238 2.00020
236 -0.0194 2.00023
237 0.0006 2.00039
238 0.0103 2.00051
239 0.0372 2.00100
240 0.0448 2.00120
241 0.0844 2.00297
242 0.1223 2.00647
243 0.1428 2.00951
244 0.1731 2.01600
245 0.2130 2.02881
246 0.2731 2.05529
247 0.3187 2.07027
248 0.3252 2.07085
249 0.3530 2.06531
250 0.3640 2.05846
251 0.4146 1.97625
252 0.4270 1.94035
253 0.4419 1.88718
254 0.4446 1.87654
255 0.4497 1.85493
256 0.4635 1.79051
257 0.4824 1.68724
258 0.4928 1.62307
259 0.5060 1.53387
260 0.5278 1.37248
261 0.5455 1.23169
262 0.5836 0.91120
263 0.7253 0.04132
264 0.7856 -0.06092
265 0.8912 -0.04702
266 1.0322 -0.00550
267 1.1170 -0.00082
268 1.2552 -0.00002
269 1.2741 -0.00001
270 1.3194 -0.00000
271 1.3292 -0.00000
272 1.3676 -0.00000
273 1.3929 -0.00000
274 1.4195 -0.00000
275 1.4492 -0.00000
276 1.4919 -0.00000
277 1.5196 -0.00000
278 1.5312 -0.00000
279 1.5931 -0.00000
280 1.7182 -0.00000
281 1.8488 -0.00000
282 1.8886 -0.00000
283 2.1788 -0.00000
284 2.2032 -0.00000
285 2.2370 -0.00000
286 2.2554 -0.00000
287 2.2819 -0.00000
288 2.3196 -0.00000
289 2.3292 -0.00000
290 2.3770 -0.00000
291 2.4088 -0.00000
292 2.4132 -0.00000
293 2.4663 -0.00000
294 2.4845 -0.00000
295 2.5288 -0.00000
296 2.6009 -0.00000
297 2.6273 -0.00000
298 2.6876 -0.00000
299 2.7092 -0.00000
300 2.7467 -0.00000
301 2.7723 -0.00000
302 2.8356 -0.00000
303 2.8738 -0.00000
304 2.9045 -0.00000
305 2.9191 -0.00000
306 2.9476 -0.00000
307 2.9528 -0.00000
308 2.9634 -0.00000
309 3.0026 -0.00000
310 3.0285 -0.00000
311 3.0312 -0.00000
312 3.0421 -0.00000
313 3.0493 -0.00000
314 3.0989 -0.00000
315 3.1151 -0.00000
316 3.1308 -0.00000
317 3.1527 -0.00000
318 3.1750 -0.00000
319 3.1942 -0.00000
320 3.2039 -0.00000
321 3.2222 -0.00000
322 3.2460 -0.00000
323 3.2665 -0.00000
324 3.2931 -0.00000
325 3.3294 -0.00000
326 3.3626 -0.00000
327 3.3955 -0.00000
328 3.4137 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.032 26.557 -0.002 0.001 0.001 -0.004 0.001 0.002
26.557 37.061 -0.003 0.001 0.001 -0.006 0.002 0.002
-0.002 -0.003 4.268 -0.000 -0.000 7.958 -0.001 -0.000
0.001 0.001 -0.000 4.269 0.000 -0.001 7.959 0.000
0.001 0.001 -0.000 0.000 4.269 -0.000 0.000 7.959
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0.001 0.002 -0.001 7.959 0.000 -0.001 14.851 0.000
0.002 0.002 -0.000 0.000 7.959 -0.000 0.000 14.850
total augmentation occupancy for first ion, spin component: 1
5.671 -2.158 0.071 0.005 -0.015 -0.020 -0.009 0.005
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0.071 -0.018 3.177 -0.061 0.017 -0.758 0.019 -0.004
0.005 -0.020 -0.061 3.042 -0.013 0.019 -0.735 0.003
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0.005 -0.000 -0.004 0.003 -0.731 0.001 -0.000 0.183
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.2564: real time 0.5157
FORLOC: cpu time 1.1452: real time 1.1887
FORNL : cpu time 1.5786: real time 1.8173
STRESS: cpu time 4.3877: real time 4.8461
FORCOR: cpu time 2.5988: real time 2.6053
FORHAR: cpu time 1.4855: real time 1.4866
MIXING: cpu time 0.2057: real time 0.2059
OFIELD: cpu time 0.0004: real time 0.0004
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 34459.93447 35399.13059-44190.51657 24.83261 10.24144 7.48066
Hartree 37587.80658 37948.11533-36774.90071 19.39983 3.79618 -3.74506
E(xc) -1622.78516 -1624.46635 -1622.56499 -0.06359 0.03355 -0.16613
Local -78382.89716-79771.18143 74640.40338 -45.95517 -13.35282 -6.24972
n-local 4999.69862 5098.75624 4956.44423 1.37792 0.46563 4.70967
augment -759.74795 -776.24359 -758.47270 -0.23777 0.07449 -0.52546
Kinetic 3575.46865 3638.07365 3614.74227 1.76197 -2.86583 -0.85547
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.8120071 27.8943713 -19.1551642 1.1158008 -1.6073570 0.6484918
in kB -8.7265409 9.0788195 -6.2344577 0.3631612 -0.5231487 0.2110655
external PRESSURE = -1.9607264 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.150E+01 -.819E+01 -.134E+03 0.117E+01 0.905E+01 0.133E+03 0.340E+00 -.844E+00 0.256E+00 -.515E-04 0.427E-04 -.877E-04
0.144E+01 -.261E+00 0.143E+03 -.152E+01 0.304E+00 -.143E+03 -.101E-01 -.281E-01 -.438E+00 0.113E-03 -.729E-05 0.112E-04
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0.401E+02 0.430E+00 -.240E+03 -.385E+02 -.124E+00 0.240E+03 -.167E+01 -.306E+00 0.815E-02 -.185E-03 0.980E-04 -.122E-03
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0.174E+01 0.618E+00 0.143E+03 -.177E+01 -.587E+00 -.143E+03 0.170E-01 -.659E-02 -.369E+00 0.363E-04 0.756E-05 -.107E-03
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0.432E+02 0.283E+01 -.242E+03 -.415E+02 -.289E+01 0.242E+03 -.166E+01 0.673E-01 0.175E+00 -.638E-04 -.348E-05 -.138E-03
-.979E+00 0.159E+00 -.527E+02 0.790E+00 -.393E+00 0.526E+02 0.203E+00 0.192E+00 0.598E-01 -.497E-04 0.205E-04 -.249E-04
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-----------------------------------------------------------------------------------------------
0.372E+01 -.244E+01 -.461E+02 0.108E-11 0.000E+00 -.109E-11 -.373E+01 0.246E+01 0.461E+02 -.435E-05 -.230E-04 -.709E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96390 2.00510 12.56698 0.009885 0.017508 -0.005634
2.88222 1.92496 8.44715 -0.084546 0.014362 -0.002999
0.96208 1.92496 7.07456 -0.020553 -0.016483 -0.092934
2.91346 2.04733 13.95592 -0.003223 0.012324 -0.011524
0.95738 15.35529 11.24241 0.003437 0.033926 -0.022323
2.88222 0.00482 9.80385 -0.495179 -0.027688 -0.000064
0.96208 0.00482 5.70095 -0.003045 0.000113 0.114874
2.06011 0.05267 14.80663 -0.018795 -0.005132 0.022953
0.96415 5.76126 12.64781 0.008156 0.003393 0.006346
2.88222 5.76523 8.44715 -0.020474 0.005463 0.015116
0.96208 5.76523 7.07456 -0.024708 -0.013571 -0.016414
2.96627 5.63390 13.95660 -0.014353 0.000422 0.004043
0.96241 3.90151 11.16841 0.004108 0.011071 0.034941
2.88222 3.84509 9.80385 -0.066828 -0.000608 -0.048970
0.96208 3.84509 5.70095 0.046817 0.012740 0.071467
3.52714 3.83390 15.39747 -0.002356 0.004850 0.008459
0.90198 9.61075 12.65796 -0.032663 0.006598 0.014272
2.88222 9.60550 8.44715 -0.009060 0.024893 0.013488
0.96208 9.60550 7.07456 -0.000422 0.019374 -0.035046
2.93344 9.57806 13.88553 0.023191 0.007628 0.019471
0.95255 7.68735 11.25606 0.013944 -0.042969 -0.044941
2.88222 7.68536 9.80385 -0.447645 0.020957 0.105804
0.96208 7.68536 5.70095 -0.010046 0.017027 -0.029053
3.94651 7.62561 14.63109 0.003833 -0.017696 0.013926
0.92165 13.33557 12.54587 -0.060751 0.012586 0.031070
2.88222 13.44577 8.44715 -0.106105 0.009411 -0.008216
0.96208 13.44577 7.07456 -0.004126 -0.034749 -0.078064
2.86186 13.43271 13.89139 0.004814 0.004959 0.012876
0.95623 11.45091 11.16897 0.031528 0.013411 -0.043836
2.88222 11.52563 9.80385 -0.075483 -0.045149 0.004425
0.96208 11.52563 5.70095 0.021100 -0.001107 0.072898
3.95270 11.51058 14.65711 0.014185 0.016532 0.040780
4.78550 1.83452 12.52907 -0.002177 0.004119 0.007857
6.72249 1.92496 8.44715 0.112463 -0.013828 0.001160
4.80235 1.92496 7.07456 0.003736 0.003110 0.020305
6.74419 1.91895 13.86092 -0.006421 0.003783 0.001790
4.79852 0.01159 11.09307 -0.003064 -0.002029 0.030597
6.72249 0.00482 9.80385 0.433302 -0.052715 0.013029
4.80235 0.00482 5.70095 0.020741 -0.001029 0.003891
7.67906 15.30556 14.69972 -0.014533 0.015512 0.014282
4.80469 5.75116 12.43239 -0.015728 -0.001782 0.011395
6.72249 5.76523 8.44715 0.036165 0.007541 0.006262
4.80235 5.76523 7.07456 -0.021935 -0.013540 -0.058517
6.65732 5.89518 13.92912 -0.001294 0.002955 0.008176
4.79568 3.78045 11.16032 -0.001074 -0.001733 0.013829
6.72249 3.84509 9.80385 -0.035301 0.032809 -0.016008
4.80235 3.84509 5.70095 0.022916 0.023735 -0.018186
5.75681 3.88687 14.66407 0.001585 0.001730 0.009569
4.85027 9.62084 12.41588 0.004405 0.002339 0.008759
6.72249 9.60550 8.44715 -0.006016 -0.047199 -0.027514
4.80235 9.60550 7.07456 -0.012906 0.020464 -0.075464
6.62569 9.59236 13.96269 -0.035351 0.001709 0.019956
4.80631 7.68267 11.10280 -0.001059 0.004212 0.019762
6.72249 7.68536 9.80385 0.467725 0.087380 0.042118
4.80235 7.68536 5.70095 0.031873 -0.005886 0.159851
6.15989 7.71510 15.36246 -0.014840 -0.004071 0.006820
4.81253 13.54008 12.52531 -0.007961 -0.005301 0.014182
6.72249 13.44577 8.44715 0.094681 -0.020072 -0.022231
4.80235 13.44577 7.07456 0.005922 -0.002344 0.006465
6.69801 13.32690 13.93387 -0.021867 -0.004588 0.016595
4.80583 11.59223 11.15519 0.000276 -0.002944 0.014649
6.72249 11.52563 9.80385 0.127700 -0.004632 0.077553
4.80235 11.52563 5.70095 -0.002959 -0.017024 0.009696
6.17750 11.49047 15.32664 -0.011210 -0.002389 0.040162
8.66369 2.02141 12.49206 -0.001168 -0.001596 0.004891
10.56276 1.92496 8.44715 -0.106501 -0.008300 0.011286
8.64262 1.92496 7.07456 -0.017926 -0.001291 -0.084594
10.51603 1.81506 13.93120 0.014251 0.029673 -0.006686
8.65040 15.34604 11.23167 -0.010651 0.024752 -0.016674
10.56276 0.00482 9.80385 -0.243181 -0.047746 0.074564
8.64262 0.00482 5.70095 -0.013192 0.025806 0.081756
9.91074 15.35723 15.31260 -0.012710 0.051353 0.018088
8.64315 5.79966 12.62368 0.011495 0.009026 0.013048
10.56276 5.76523 8.44715 0.035249 -0.010223 0.033252
8.64262 5.76523 7.07456 -0.007539 0.012416 -0.018896
10.64362 5.88358 13.90671 0.001497 -0.009510 0.003455
8.64633 3.93141 11.16031 -0.002248 0.004503 0.013982
10.56276 3.84509 9.80385 0.063953 0.026227 -0.039301
8.64262 3.84509 5.70095 0.002272 -0.019210 0.029431
11.48124 3.82841 14.62599 0.030273 0.030268 0.001356
8.67022 9.61692 12.72771 -0.050483 -0.004025 -0.034300
10.56276 9.60550 8.44715 -0.013330 -0.061610 -0.036110
8.64262 9.60550 7.07456 0.000300 0.039089 -0.032504
10.64747 9.65183 14.10110 0.046125 0.032837 0.036368
8.64859 7.73017 11.24985 -0.019972 -0.017802 -0.025591
10.56276 7.68536 9.80385 -0.246896 0.153667 0.184518
8.64262 7.68536 5.70095 0.008855 -0.036224 0.007241
11.17047 7.69455 15.34151 -0.004545 -0.080743 0.052082
8.67782 13.35018 12.58629 -0.034632 0.008244 0.000152
10.56276 13.44577 8.44715 -0.107448 -0.009025 -0.048953
8.64262 13.44577 7.07456 0.016780 0.021075 -0.080141
10.54201 13.43470 14.07077 -0.002374 -0.051516 0.100761
8.64526 11.45629 11.19569 -0.015722 0.005290 -0.030138
10.56276 11.52563 9.80385 0.029531 0.004274 0.228672
8.64262 11.52563 5.70095 0.008689 -0.000187 0.107338
11.18009 11.57697 15.48376 0.044415 0.001956 -0.081067
12.48347 1.82272 12.56012 -0.009857 0.001994 -0.020281
14.40303 1.92496 8.44715 0.071852 0.021091 -0.004311
12.48289 1.92496 7.07456 0.007793 -0.004046 0.002379
14.39218 1.98968 13.95618 -0.007969 0.043667 0.000591
12.47699 15.32800 11.13975 0.009169 0.041285 -0.063024
14.40303 0.00482 9.80385 0.206818 -0.062235 0.196520
12.48289 0.00482 5.70095 -0.014007 0.016008 0.023990
15.14863 0.02208 14.97946 -0.005917 -0.011338 -0.029960
12.47271 5.76785 12.39816 0.014060 0.012430 0.010378
14.40303 5.76523 8.44715 -0.028463 0.008924 0.028532
12.48289 5.76523 7.07456 -0.004795 0.014349 -0.075197
14.30324 5.68617 13.91194 0.006766 -0.038587 -0.030633
12.48367 3.77074 11.16759 -0.003680 0.018754 0.015415
14.40303 3.84509 9.80385 0.006104 -0.040314 0.006685
12.48289 3.84509 5.70095 -0.004997 0.025643 -0.002534
13.71137 3.84095 15.25861 0.020531 0.023314 0.120449
12.44384 9.68601 12.55582 0.032653 -0.059940 -0.070282
14.40303 9.60550 8.44715 0.020094 0.007048 0.015112
12.48289 9.60550 7.07456 0.012337 0.034765 -0.071182
14.31059 9.73765 14.07243 0.034367 -0.085083 -0.111433
12.47600 7.76125 11.15631 0.015817 -0.019734 -0.058984
14.40303 7.68536 9.80385 0.144575 0.094104 0.277151
12.48289 7.68536 5.70095 -0.000399 -0.016395 0.144030
13.38557 7.69125 14.66480 0.014843 0.050344 0.053176
12.43785 13.52331 12.61952 0.031573 0.022764 -0.048038
14.40303 13.44577 8.44715 0.098796 0.025156 -0.020829
12.48289 13.44577 7.07456 0.019787 -0.021643 0.020121
14.37374 13.41463 13.98304 0.056133 0.082568 -0.088457
12.48132 11.60609 11.19476 -0.018817 -0.016772 -0.040964
14.40303 11.52563 9.80385 -0.104907 -0.012669 0.112304
12.48289 11.52563 5.70095 -0.019202 -0.037454 -0.008935
13.57398 11.63186 15.30986 0.033076 -0.032191 0.217216
11.04636 11.44121 17.98929 -0.048599 -0.027734 -0.222558
11.76910 10.17830 18.39967 -0.135183 0.061696 -0.245579
9.60741 11.34118 18.38389 -0.099134 -0.087382 -0.034209
13.84456 11.77995 16.80720 0.467661 -0.196554 -0.325239
11.64039 12.50824 18.90732 -0.054482 -0.029964 -0.666686
-----------------------------------------------------------------------------------
total drift: -0.018732 0.023970 -0.025222
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.3188799223 eV
energy without entropy= -658.2331089244 energy(sigma->0) = -658.29028959
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.4750: real time 1.4760
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 386.9667: real time 398.9108
4ORBIT: cpu time 0.0001: real time 0.0000
volume of typ 1: 15.0 %
volume of typ 2: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.736 0.883 0.066 1.685
2 0.730 0.912 0.064 1.706
3 0.728 0.922 0.061 1.712
4 0.729 0.901 0.064 1.694
5 0.726 0.888 0.055 1.670
6 0.725 0.931 0.062 1.718
7 0.828 0.718 0.030 1.577
8 0.763 0.862 0.050 1.676
9 0.721 0.901 0.058 1.681
10 0.730 0.912 0.064 1.706
11 0.728 0.923 0.061 1.712
12 0.731 0.901 0.063 1.696
13 0.727 0.928 0.059 1.715
14 0.726 0.931 0.062 1.719
15 0.828 0.719 0.030 1.577
16 0.793 0.815 0.046 1.653
17 0.721 0.899 0.058 1.677
18 0.730 0.912 0.064 1.706
19 0.729 0.922 0.061 1.713
20 0.732 0.925 0.060 1.717
21 0.725 0.897 0.057 1.679
22 0.727 0.924 0.061 1.712
23 0.829 0.719 0.031 1.578
24 0.780 0.822 0.057 1.658
25 0.733 0.894 0.067 1.694
26 0.730 0.913 0.064 1.706
27 0.729 0.922 0.061 1.712
28 0.727 0.922 0.063 1.711
29 0.725 0.935 0.061 1.721
30 0.725 0.928 0.062 1.715
31 0.827 0.720 0.030 1.577
32 0.781 0.817 0.056 1.655
33 0.731 0.913 0.068 1.711
34 0.730 0.912 0.064 1.707
35 0.728 0.923 0.061 1.712
36 0.726 0.929 0.060 1.716
37 0.729 0.962 0.067 1.758
38 0.725 0.930 0.062 1.717
39 0.829 0.719 0.030 1.578
40 0.779 0.824 0.052 1.656
41 0.739 0.900 0.072 1.711
42 0.730 0.912 0.064 1.706
43 0.729 0.921 0.062 1.712
44 0.731 0.906 0.064 1.702
45 0.728 0.924 0.062 1.715
46 0.726 0.928 0.062 1.716
47 0.827 0.720 0.030 1.577
48 0.783 0.812 0.054 1.649
49 0.745 0.895 0.073 1.712
50 0.730 0.912 0.064 1.706
51 0.729 0.922 0.061 1.712
52 0.729 0.891 0.064 1.684
53 0.729 0.951 0.066 1.745
54 0.726 0.929 0.062 1.716
55 0.828 0.717 0.030 1.576
56 0.794 0.818 0.046 1.658
57 0.732 0.908 0.067 1.707
58 0.730 0.913 0.064 1.706
59 0.728 0.923 0.061 1.712
60 0.730 0.904 0.064 1.698
61 0.727 0.929 0.062 1.718
62 0.726 0.927 0.062 1.715
63 0.828 0.719 0.030 1.578
64 0.787 0.827 0.046 1.661
65 0.731 0.911 0.067 1.710
66 0.729 0.913 0.064 1.706
67 0.729 0.922 0.061 1.713
68 0.729 0.907 0.063 1.699
69 0.725 0.893 0.056 1.674
70 0.725 0.928 0.061 1.715
71 0.827 0.720 0.030 1.577
72 0.774 0.840 0.046 1.660
73 0.722 0.909 0.059 1.690
74 0.729 0.913 0.064 1.706
75 0.728 0.923 0.061 1.712
76 0.730 0.909 0.063 1.702
77 0.725 0.935 0.061 1.721
78 0.726 0.930 0.062 1.718
79 0.827 0.719 0.030 1.577
80 0.778 0.829 0.053 1.660
81 0.724 0.894 0.055 1.673
82 0.731 0.911 0.064 1.706
83 0.728 0.922 0.061 1.711
84 0.727 0.884 0.059 1.670
85 0.726 0.898 0.056 1.680
86 0.725 0.925 0.060 1.710
87 0.829 0.719 0.030 1.578
88 0.780 0.836 0.046 1.662
89 0.734 0.889 0.065 1.688
90 0.731 0.911 0.064 1.706
91 0.729 0.921 0.061 1.711
92 0.727 0.887 0.059 1.673
93 0.728 0.917 0.058 1.703
94 0.727 0.921 0.061 1.709
95 0.828 0.718 0.030 1.576
96 0.727 0.874 0.046 1.647
97 0.733 0.896 0.067 1.696
98 0.730 0.913 0.064 1.706
99 0.728 0.922 0.061 1.711
100 0.728 0.900 0.064 1.692
101 0.726 0.948 0.064 1.738
102 0.726 0.924 0.061 1.711
103 0.829 0.718 0.030 1.578
104 0.757 0.870 0.047 1.674
105 0.742 0.900 0.072 1.715
106 0.730 0.912 0.064 1.706
107 0.729 0.921 0.061 1.712
108 0.729 0.910 0.063 1.702
109 0.727 0.922 0.061 1.710
110 0.726 0.928 0.062 1.716
111 0.828 0.719 0.030 1.578
112 0.775 0.843 0.046 1.664
113 0.735 0.898 0.066 1.698
114 0.731 0.911 0.064 1.706
115 0.729 0.921 0.061 1.712
116 0.727 0.908 0.057 1.692
117 0.726 0.930 0.061 1.717
118 0.726 0.921 0.060 1.707
119 0.827 0.719 0.030 1.576
120 0.777 0.830 0.055 1.662
121 0.726 0.916 0.060 1.702
122 0.730 0.912 0.064 1.706
123 0.728 0.922 0.061 1.711
124 0.723 0.917 0.061 1.700
125 0.729 0.915 0.059 1.702
126 0.726 0.926 0.061 1.713
127 0.828 0.719 0.030 1.578
128 0.720 0.919 0.068 1.706
129 0.702 0.952 0.082 1.736
130 0.137 0.001 0.000 0.138
131 0.139 0.001 0.000 0.140
132 0.135 0.001 0.000 0.135
133 0.135 0.001 0.000 0.135
--------------------------------------------------
tot 96.78 113.75 7.37 217.90
total amount of memory used by VASP MPI-rank0 170294. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12483. 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): 558.313
User time (sec): 503.657
System time (sec): 54.656
Elapsed time (sec): 579.163
Maximum memory used (kb): 634408.
Average memory used (kb): 0.
Minor page faults: 231396
Major page faults: 0
Voluntary context switches: 13323