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 20:29:24
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 2.35 100 2.38 4 2.39 5 2.41
2 0.188 0.125 0.404- 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 0.134 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 2.41 1 2.41 25 2.41
6 0.188 0.000 0.470- 37 2.31 26 2.35 2 2.35 5 2.41
7 0.063 0.000 0.273- 3 2.36 27 2.36
8 0.134 0.004 0.709- 104 2.28 28 2.32 4 2.33
9 0.063 0.375 0.606- 13 2.38 21 2.38 108 2.39 12 2.40
10 0.188 0.375 0.404- 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- 1 2.35 14 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 0.229 0.250 0.738- 48 2.35 12 2.37 4 2.38
17 0.059 0.625 0.606- 29 2.37 20 2.38 21 2.38 116 2.41
18 0.188 0.625 0.404- 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 0.623 0.665- 32 2.32 24 2.33 17 2.38 49 2.41
21 0.062 0.500 0.539- 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 2.33 56 2.33
25 0.060 0.868 0.601- 29 2.34 28 2.36 124 2.39 5 2.41
26 0.188 0.875 0.404- 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 0.875 0.666- 8 2.32 32 2.34 25 2.36 57 2.38
29 0.062 0.745 0.535- 25 2.34 126 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 0.120 0.600- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.404- 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 0.531- 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 2.39
39 0.313 0.000 0.273- 35 2.36 59 2.36
40 0.500 0.997 0.705- 72 2.32 60 2.34 36 2.34
41 0.313 0.374 0.596- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.404- 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 2.41
50 0.438 0.625 0.404- 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 0.625 0.669- 49 2.35 64 2.38 56 2.39 81 2.39
53 0.313 0.500 0.532- 54 2.32 22 2.32 49 2.34 41 2.35
54 0.438 0.500 0.470- 53 2.32 50 2.35 42 2.35 85 2.40
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 28 2.38 61 2.38
58 0.438 0.875 0.404- 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 57 2.36 64 2.36 89 2.40
61 0.313 0.755 0.534- 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 2.36 36 2.36 69 2.40
66 0.688 0.125 0.404- 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 2.36 72 2.37 97 2.40
69 0.563 1.000 0.538- 70 2.39 38 2.39 65 2.40 89 2.41
70 0.688 0.000 0.470- 101 2.34 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 0.999 0.734- 40 2.32 68 2.37 92 2.38
73 0.563 0.377 0.605- 85 2.37 77 2.37 76 2.38 44 2.38
74 0.688 0.375 0.404- 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 2.38 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- 66 2.35 74 2.35 77 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 0.563 0.625 0.609- 52 2.39 85 2.39 93 2.39 84 2.39
82 0.688 0.625 0.404- 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 0.691 0.627 0.674- 113 2.37 88 2.38 81 2.39 96 2.40
85 0.563 0.503 0.538- 73 2.37 81 2.39 86 2.40 54 2.40
86 0.688 0.500 0.470- 117 2.35 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 0.502 0.734- 120 2.32 76 2.37 84 2.38
89 0.564 0.870 0.602- 93 2.35 92 2.37 60 2.40 69 2.41
90 0.688 0.875 0.404- 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 0.685 0.874 0.673- 89 2.37 72 2.38 121 2.39 96 2.40
93 0.563 0.746 0.536- 89 2.35 62 2.37 94 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 0.727 0.753 0.738- 128 2.38 92 2.40 84 2.40 129 2.60
97 0.813 0.119 0.602- 101 2.34 100 2.37 109 2.39 68 2.40
98 0.938 0.125 0.404- 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 0.129 0.669- 104 2.34 112 2.37 97 2.37 1 2.38
101 0.813 0.997 0.534- 97 2.34 121 2.34 70 2.34 102 2.35
102 0.938 0.000 0.470- 101 2.35 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 2.33 100 2.34
105 0.812 0.375 0.594- 109 2.35 117 2.35 108 2.37 76 2.38
106 0.938 0.375 0.404- 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 2.37 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 0.892 0.250 0.731- 80 2.32 108 2.36 100 2.37
113 0.810 0.631 0.601- 125 2.35 84 2.37 117 2.39 116 2.41
114 0.938 0.625 0.404- 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 0.635 0.674- 120 2.31 128 2.40 17 2.41 113 2.41
117 0.812 0.505 0.535- 86 2.35 105 2.35 118 2.35 113 2.39
118 0.938 0.500 0.470- 106 2.35 114 2.35 117 2.35 21 2.40
119 0.813 0.500 0.273- 107 2.36 115 2.36
120 0.872 0.502 0.702- 116 2.31 88 2.32 108 2.33
121 0.811 0.879 0.605- 101 2.34 124 2.38 92 2.39 125 2.39
122 0.938 0.875 0.404- 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 0.937 0.872 0.671- 104 2.33 121 2.38 128 2.39 25 2.39
125 0.813 0.755 0.536- 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 0.882 0.757 0.736- 132 1.57 96 2.38 124 2.39 116 2.40
129 0.733 0.747 0.862- 131 1.47 130 1.53 133 1.53 96 2.60
130 0.770 0.661 0.886- 129 1.53
131 0.638 0.747 0.872- 129 1.47
132 0.862 0.765 0.810- 128 1.57
133 0.765 0.813 0.912- 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)
0.063064930 0.130690520 0.602267020
0.187610470 0.125264330 0.404498190
0.062610470 0.125264330 0.338704140
0.189937050 0.133543820 0.668915120
0.062187210 0.999802270 0.538640850
0.187610470 0.000264330 0.469530800
0.062610470 0.000264330 0.272861330
0.133821240 0.003564340 0.709110240
0.063016310 0.374770310 0.606063030
0.187610470 0.375264330 0.404498190
0.062610470 0.375264330 0.338704140
0.193273900 0.366534280 0.668962090
0.062649630 0.253874800 0.535071570
0.187610470 0.250264330 0.469530800
0.062610470 0.250264330 0.272861330
0.229486210 0.249604670 0.738476170
0.058540460 0.625494280 0.606379200
0.187610470 0.625264330 0.404498190
0.062610470 0.625264330 0.338704140
0.190950050 0.623452460 0.665300770
0.061944660 0.499989040 0.539128920
0.187610470 0.500264330 0.469530800
0.062610470 0.500264330 0.272861330
0.257006240 0.496271840 0.701297610
0.059923680 0.868084570 0.601340960
0.187610470 0.875264330 0.404498190
0.062610470 0.875264330 0.338704140
0.186490900 0.874594760 0.665622250
0.062269690 0.745480830 0.535044300
0.187610470 0.750264330 0.469530800
0.062610470 0.750264330 0.272861330
0.257450600 0.749375810 0.702527420
0.311651590 0.119513400 0.600326790
0.437610470 0.125264330 0.404498190
0.312610470 0.125264330 0.338704140
0.439051670 0.125089000 0.664383180
0.312378000 0.000746780 0.531481490
0.437610470 0.000264330 0.469530800
0.312610470 0.000264330 0.272861330
0.499953360 0.996523050 0.704591650
0.312838980 0.374436500 0.595770120
0.437610470 0.375264330 0.404498190
0.312610470 0.375264330 0.338704140
0.433401130 0.383814520 0.667618290
0.312186020 0.246204500 0.534634980
0.437610470 0.250264330 0.469530800
0.312610470 0.250264330 0.272861330
0.374629260 0.253153510 0.702972030
0.315701400 0.626371560 0.594948350
0.437610470 0.625264330 0.404498190
0.312610470 0.625264330 0.338704140
0.431031290 0.624518620 0.669208270
0.312883070 0.500190030 0.531966890
0.437610470 0.500264330 0.469530800
0.312610470 0.500264330 0.272861330
0.401117880 0.502262020 0.736427730
0.313414610 0.881498490 0.600207880
0.437610470 0.875264330 0.404498190
0.312610470 0.875264330 0.338704140
0.435979560 0.867738350 0.667847690
0.312879760 0.754670450 0.534454730
0.437610470 0.750264330 0.469530800
0.312610470 0.750264330 0.272861330
0.402326450 0.748132190 0.734763730
0.564051030 0.131702730 0.598724950
0.687610470 0.125264330 0.404498190
0.562610470 0.125264330 0.338704140
0.684626900 0.117964440 0.667850350
0.562919810 0.999586670 0.537736120
0.687610470 0.000264330 0.469530800
0.562610470 0.000264330 0.272861330
0.645429300 0.998793800 0.733595770
0.562687420 0.377459780 0.604960080
0.687610470 0.375264330 0.404498190
0.562610470 0.375264330 0.338704140
0.692839340 0.383009230 0.666627720
0.562856290 0.255927650 0.534689750
0.687610470 0.250264330 0.469530800
0.562610470 0.250264330 0.272861330
0.747173860 0.249241440 0.701115260
0.563003590 0.625480020 0.608638920
0.687610470 0.625264330 0.404498190
0.562610470 0.625264330 0.338704140
0.691348340 0.627281150 0.673655420
0.562698890 0.502550630 0.538483720
0.687610470 0.500264330 0.469530800
0.562610470 0.500264330 0.272861330
0.727449300 0.501608450 0.734470560
0.563897510 0.869532130 0.602151920
0.687610470 0.875264330 0.404498190
0.562610470 0.875264330 0.338704140
0.685054080 0.874248180 0.672639060
0.562555730 0.745849650 0.535934930
0.687610470 0.750264330 0.469530800
0.562610470 0.750264330 0.272861330
0.727008340 0.752505390 0.737585340
0.812702120 0.118610890 0.602044960
0.937610470 0.125264330 0.404498190
0.812610470 0.125264330 0.338704140
0.937191600 0.129071820 0.668823980
0.812501490 0.997458840 0.534069370
0.937610470 0.000264330 0.469530800
0.812610470 0.000264330 0.272861330
0.986025430 0.000907650 0.717961040
0.812151590 0.374918530 0.594465230
0.937610470 0.375264330 0.404498190
0.812610470 0.375264330 0.338704140
0.931382080 0.370433770 0.666812970
0.812686820 0.245236740 0.535076960
0.937610470 0.250264330 0.469530800
0.812610470 0.250264330 0.272861330
0.892478770 0.249887040 0.731143200
0.810269610 0.630553500 0.601364130
0.937610470 0.625264330 0.404498190
0.812610470 0.625264330 0.338704140
0.932181130 0.634616960 0.674188940
0.812363240 0.504554800 0.534533540
0.937610470 0.500264330 0.469530800
0.812610470 0.500264330 0.272861330
0.871608520 0.501848590 0.701647310
0.810670430 0.879427820 0.605265110
0.937610470 0.875264330 0.404498190
0.812610470 0.875264330 0.338704140
0.936691430 0.872026620 0.671152450
0.812567300 0.755482990 0.536055530
0.937610470 0.750264330 0.469530800
0.812610470 0.750264330 0.272861330
0.882096250 0.756557700 0.736381130
0.733228600 0.747358870 0.862220230
0.770094520 0.660633270 0.885908760
0.638496120 0.747033850 0.871836700
0.862076760 0.765155310 0.810001920
0.765244720 0.812994360 0.912319930
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 328
number of dos NEDOS = 301 number of ions NIONS = 133
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 302400
max r-space proj IRMAX = 1686 max aug-charges IRDMAX= 2253
dimension x,y,z NGX = 60 NGY = 60 NGZ = 84
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 168
support grid NGXF= 120 NGYF= 120 NGZF= 168
ions per type = 129 4
NGX,Y,Z is equivalent to a cutoff of 6.49, 6.49, 6.69 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 12.99, 13.39 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 250.0 eV 18.37 Ry 4.29 a.u. 19.80 19.80 26.90*2*pi/ulx,y,z
ENINI = 250.0 initial cutoff
ENAUG = 400.0 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.539E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00
Ionic Valenz
ZVAL = 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00
NELECT = 520.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.76E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 37.01 249.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.773885 1.462431 8.148512 0.598899
Thomas-Fermi vector in A = 1.875825
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 68
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 250.00
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.06306493 0.13069052 0.60226702
0.18761047 0.12526433 0.40449819
0.06261047 0.12526433 0.33870414
0.18993705 0.13354382 0.66891512
0.06218721 0.99980227 0.53864085
0.18761047 0.00026433 0.46953080
0.06261047 0.00026433 0.27286133
0.13382124 0.00356434 0.70911024
0.06301631 0.37477031 0.60606303
0.18761047 0.37526433 0.40449819
0.06261047 0.37526433 0.33870414
0.19327390 0.36653428 0.66896209
0.06264963 0.25387480 0.53507157
0.18761047 0.25026433 0.46953080
0.06261047 0.25026433 0.27286133
0.22948621 0.24960467 0.73847617
0.05854046 0.62549428 0.60637920
0.18761047 0.62526433 0.40449819
0.06261047 0.62526433 0.33870414
0.19095005 0.62345246 0.66530077
0.06194466 0.49998904 0.53912892
0.18761047 0.50026433 0.46953080
0.06261047 0.50026433 0.27286133
0.25700624 0.49627184 0.70129761
0.05992368 0.86808457 0.60134096
0.18761047 0.87526433 0.40449819
0.06261047 0.87526433 0.33870414
0.18649090 0.87459476 0.66562225
0.06226969 0.74548083 0.53504430
0.18761047 0.75026433 0.46953080
0.06261047 0.75026433 0.27286133
0.25745060 0.74937581 0.70252742
0.31165159 0.11951340 0.60032679
0.43761047 0.12526433 0.40449819
0.31261047 0.12526433 0.33870414
0.43905167 0.12508900 0.66438318
0.31237800 0.00074678 0.53148149
0.43761047 0.00026433 0.46953080
0.31261047 0.00026433 0.27286133
0.49995336 0.99652305 0.70459165
0.31283898 0.37443650 0.59577012
0.43761047 0.37526433 0.40449819
0.31261047 0.37526433 0.33870414
0.43340113 0.38381452 0.66761829
0.31218602 0.24620450 0.53463498
0.43761047 0.25026433 0.46953080
0.31261047 0.25026433 0.27286133
0.37462926 0.25315351 0.70297203
0.31570140 0.62637156 0.59494835
0.43761047 0.62526433 0.40449819
0.31261047 0.62526433 0.33870414
0.43103129 0.62451862 0.66920827
0.31288307 0.50019003 0.53196689
0.43761047 0.50026433 0.46953080
0.31261047 0.50026433 0.27286133
0.40111788 0.50226202 0.73642773
0.31341461 0.88149849 0.60020788
0.43761047 0.87526433 0.40449819
0.31261047 0.87526433 0.33870414
0.43597956 0.86773835 0.66784769
0.31287976 0.75467045 0.53445473
0.43761047 0.75026433 0.46953080
0.31261047 0.75026433 0.27286133
0.40232645 0.74813219 0.73476373
0.56405103 0.13170273 0.59872495
0.68761047 0.12526433 0.40449819
0.56261047 0.12526433 0.33870414
0.68462690 0.11796444 0.66785035
0.56291981 0.99958667 0.53773612
0.68761047 0.00026433 0.46953080
0.56261047 0.00026433 0.27286133
0.64542930 0.99879380 0.73359577
0.56268742 0.37745978 0.60496008
0.68761047 0.37526433 0.40449819
0.56261047 0.37526433 0.33870414
0.69283934 0.38300923 0.66662772
0.56285629 0.25592765 0.53468975
0.68761047 0.25026433 0.46953080
0.56261047 0.25026433 0.27286133
0.74717386 0.24924144 0.70111526
0.56300359 0.62548002 0.60863892
0.68761047 0.62526433 0.40449819
0.56261047 0.62526433 0.33870414
0.69134834 0.62728115 0.67365542
0.56269889 0.50255063 0.53848372
0.68761047 0.50026433 0.46953080
0.56261047 0.50026433 0.27286133
0.72744930 0.50160845 0.73447056
0.56389751 0.86953213 0.60215192
0.68761047 0.87526433 0.40449819
0.56261047 0.87526433 0.33870414
0.68505408 0.87424818 0.67263906
0.56255573 0.74584965 0.53593493
0.68761047 0.75026433 0.46953080
0.56261047 0.75026433 0.27286133
0.72700834 0.75250539 0.73758534
0.81270212 0.11861089 0.60204496
0.93761047 0.12526433 0.40449819
0.81261047 0.12526433 0.33870414
0.93719160 0.12907182 0.66882398
0.81250149 0.99745884 0.53406937
0.93761047 0.00026433 0.46953080
0.81261047 0.00026433 0.27286133
0.98602543 0.00090765 0.71796104
0.81215159 0.37491853 0.59446523
0.93761047 0.37526433 0.40449819
0.81261047 0.37526433 0.33870414
0.93138208 0.37043377 0.66681297
0.81268682 0.24523674 0.53507696
0.93761047 0.25026433 0.46953080
0.81261047 0.25026433 0.27286133
0.89247877 0.24988704 0.73114320
0.81026961 0.63055350 0.60136413
0.93761047 0.62526433 0.40449819
0.81261047 0.62526433 0.33870414
0.93218113 0.63461696 0.67418894
0.81236324 0.50455480 0.53453354
0.93761047 0.50026433 0.46953080
0.81261047 0.50026433 0.27286133
0.87160852 0.50184859 0.70164731
0.81067043 0.87942782 0.60526511
0.93761047 0.87526433 0.40449819
0.81261047 0.87526433 0.33870414
0.93669143 0.87202662 0.67115245
0.81256730 0.75548299 0.53605553
0.93761047 0.75026433 0.46953080
0.81261047 0.75026433 0.27286133
0.88209625 0.75655770 0.73638113
0.73322860 0.74735887 0.86222023
0.77009452 0.66063327 0.88590876
0.63849612 0.74703385 0.87183670
0.86207676 0.76515531 0.81000192
0.76524472 0.81299436 0.91231993
position of ions in cartesian coordinates (Angst):
0.96874543 2.00754753 12.56444639
2.88189944 1.92419539 8.43860888
0.96176444 1.92419539 7.06601867
2.91763822 2.05137730 13.95485372
0.95526271 15.35804265 11.23708232
2.88189944 0.00406039 9.79531399
0.96176444 0.00406039 5.69241124
2.05563877 0.05475211 14.79340110
0.96799858 5.75687671 12.64363845
2.88189944 5.76446539 8.43860888
0.96176444 5.76446539 7.06601867
2.96889584 5.63036240 13.95583360
0.96236598 3.89979111 11.16262029
2.88189944 3.84433039 9.79531399
0.96176444 3.84433039 5.69241124
3.52515603 3.83419730 15.40603078
0.89924469 9.60826767 12.65023436
2.88189944 9.60473539 8.43860888
0.96176444 9.60473539 7.06601867
2.93319899 9.57690311 13.87945144
0.95153688 7.68037164 11.24726440
2.88189944 7.68460039 9.79531399
0.96176444 7.68460039 5.69241124
3.94789341 7.62327144 14.63041464
0.92049244 13.33471653 12.54512700
2.88189944 13.44500539 8.43860888
0.96176444 13.44500539 7.06601867
2.86470163 13.43472008 13.88615813
0.95652969 11.45139067 11.16205138
2.88189944 11.52487039 9.79531399
0.96176444 11.52487039 5.69241124
3.95471926 11.51122177 14.65607083
4.78730501 1.83585490 12.52396947
6.72216944 1.92419539 8.43860888
4.80203444 1.92419539 7.06601867
6.74430783 1.92150214 13.86030875
4.79846345 0.01147135 11.08772433
6.72216944 0.00406039 9.79531399
4.80203444 0.00406039 5.69241124
7.67982356 15.30767029 14.69913463
4.80554460 5.75174903 12.42890858
6.72216944 5.76446539 8.43860888
4.80203444 5.76446539 7.06601867
6.65750943 5.89580555 13.92779936
4.79551443 3.78196702 11.15351218
6.72216944 3.84433039 9.79531399
4.80203444 3.84433039 5.69241124
5.75471003 3.88871132 14.66534625
4.84951446 9.62174364 12.41176488
6.72216944 9.60473539 8.43860888
4.80203444 9.60473539 7.06601867
6.62110613 9.59328048 13.96096939
4.80622187 7.68345907 11.09785070
6.72216944 7.68460039 9.79531399
4.80203444 7.68460039 5.69241124
6.16160384 7.71528707 15.36329639
4.81438690 13.54076882 12.52148878
6.72216944 13.44500539 8.43860888
4.80203444 13.44500539 7.06601867
6.69711690 13.32939821 13.93258508
4.80617102 11.59255316 11.14975182
6.72216944 11.52487039 9.79531399
4.80203444 11.52487039 5.69241124
6.18016878 11.49211842 15.32858215
8.66443300 2.02309617 12.49055201
10.56243944 1.92419539 8.43860888
8.64230444 1.92419539 7.06601867
10.51660858 1.81206120 13.93264057
8.64705623 15.35473080 11.21820792
10.56243944 0.00406039 9.79531399
8.64230444 0.00406039 5.69241124
9.91449111 15.34255147 15.30421627
8.64348647 5.79818988 12.62062879
10.56243944 5.76446539 8.43860888
8.64230444 5.76446539 7.06601867
10.64276053 5.88343542 13.90713416
8.64608050 3.93132511 11.15465479
10.56243944 3.84433039 9.79531399
8.64230444 3.84433039 5.69241124
11.47739744 3.82861770 14.62661046
8.64834319 9.60804863 12.69737646
10.56243944 9.60473539 8.43860888
8.64230444 9.60473539 7.06601867
10.61985716 9.63571593 14.05374548
8.64366267 7.71972043 11.23380429
10.56243944 7.68460039 9.79531399
8.64230444 7.68460039 5.69241124
11.17440689 7.70524753 15.32246607
8.66207476 13.35695261 12.56204518
10.56243944 13.44500539 8.43860888
8.64230444 13.44500539 7.06601867
10.52317053 13.42939623 14.03254226
8.64146357 11.45705614 11.18063163
10.56243944 11.52487039 9.79531399
8.64230444 11.52487039 5.69241124
11.16763327 11.55929550 15.38744636
12.48398228 1.82199137 12.55981379
14.40270944 1.92419539 8.43860888
12.48257444 1.92419539 7.06601867
14.39627514 1.98268255 13.95295236
12.48090039 15.32204504 11.14171247
14.40270944 0.00406039 9.79531399
12.48257444 0.00406039 5.69241124
15.14641551 0.01394248 14.97804578
12.47552555 5.75915353 12.40168607
14.40270944 5.76446539 8.43860888
12.48257444 5.76446539 7.06601867
14.30703464 5.69026278 13.91099884
12.48374726 3.76710118 11.16273273
14.40270944 3.84433039 9.79531399
12.48257444 3.84433039 5.69241124
13.70943778 3.83853481 15.25305095
12.44661630 9.68598276 12.54561037
14.40270944 9.60473539 8.43860888
12.48257444 9.60473539 7.06601867
14.31930891 9.74840189 14.06487573
12.47877672 7.75050665 11.15139595
14.40270944 7.68460039 9.79531399
12.48257444 7.68460039 5.69241124
13.38884820 7.70893634 14.63771005
12.45277333 13.50896110 12.62699230
14.40270944 13.44500539 8.43860888
12.48257444 13.44500539 7.06601867
14.38859199 13.39527067 14.00152872
12.48191130 11.60503465 11.18314758
14.40270944 11.52487039 9.79531399
12.48257444 11.52487039 5.69241124
13.54995106 11.62154335 15.36232422
11.26318318 11.48023939 17.98756946
11.82948353 10.14804051 18.48175768
9.80798998 11.47524673 18.18818749
13.24243008 11.75361193 16.89819525
11.75498536 12.48847140 19.03274539
--------------------------------------------------------------------------------------------------------
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 170280. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12469. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0002: 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 1591
Maximum index for augmentation-charges 518 (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 0.0338: real time 0.0337
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.2835: real time 1.2827
SETDIJ: cpu time 0.0456: real time 0.0456
EDDAV: cpu time 11.3357: real time 11.4810
DOS: cpu time 0.0217: real time 0.0217
--------------------------------------------
LOOP: cpu time 12.6900: real time 12.8345
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1529159E+04 (-0.1224749E+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 = 25643.49577676
-Hartree energ DENC = -38211.13174112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.43898725
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.01188813
eigenvalues EBANDS = -418.53389433
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1529.15921231 eV
energy without entropy = 1529.17110044 energy(sigma->0) = 1529.16317502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 12.8555: real time 13.3187
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 12.8567: real time 13.3210
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2025273E+04 (-0.1940859E+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 = 25643.49577676
-Hartree energ DENC = -38211.13174112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.43898725
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.03535236
eigenvalues EBANDS = -2443.85384318
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.11349604 eV
energy without entropy = -496.14884840 energy(sigma->0) = -496.12528016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 12.8560: real time 13.1948
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 12.8572: real time 13.1960
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1697677E+03 (-0.1651797E+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 = 25643.49577676
-Hartree energ DENC = -38211.13174112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.43898725
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25055498
eigenvalues EBANDS = -2613.33560384
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -665.88116404 eV
energy without entropy = -665.63060906 energy(sigma->0) = -665.79764572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 14.8773: real time 14.9670
DOS: cpu time 0.0010: real time 0.0010
--------------------------------------------
LOOP: cpu time 14.8787: real time 14.9683
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.8263721E+01 (-0.8198024E+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 = 25643.49577676
-Hartree energ DENC = -38211.13174112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.43898725
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.26299204
eigenvalues EBANDS = -2621.58688790
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.14488516 eV
energy without entropy = -673.88189312 energy(sigma->0) = -674.05722115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 12.6570: real time 13.4292
DOS: cpu time 0.0013: real time 0.0013
CHARGE: cpu time 0.3065: real time 0.3344
MIXING: cpu time 0.0311: real time 0.0311
--------------------------------------------
LOOP: cpu time 12.9972: real time 13.7973
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2288937E+00 (-0.2283032E+00)
number of electron 519.9999948 magnetization
augmentation part -30.7960703 magnetization
Broyden mixing:
rms(total) = 0.40887E+01 rms(broyden)= 0.40884E+01
rms(prec ) = 0.42686E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38211.13174112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.43898725
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.26411220
eigenvalues EBANDS = -2621.81466148
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.37377891 eV
energy without entropy = -674.10966671 energy(sigma->0) = -674.28574151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.5725: real time 1.5761
SETDIJ: cpu time 0.0564: real time 0.0568
EDDAV: cpu time 11.9905: real time 12.4026
DOS: cpu time 0.0007: real time 0.0008
CHARGE: cpu time 0.2228: real time 0.2321
MIXING: cpu time 0.0373: real time 0.0373
--------------------------------------------
LOOP: cpu time 13.8815: real time 14.3078
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1308962E+02 (-0.2004039E+01)
number of electron 519.9999944 magnetization
augmentation part -30.4058663 magnetization
Broyden mixing:
rms(total) = 0.24275E+01 rms(broyden)= 0.24275E+01
rms(prec ) = 0.25069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3355
2.3355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38459.83275967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1200.09307503
PAW double counting = 25050.18690796 -22786.90010162
entropy T*S EENTRO = -0.06332254
eigenvalues EBANDS = -2368.35968649
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -661.28415852 eV
energy without entropy = -661.22083598 energy(sigma->0) = -661.26305101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 1.0090: real time 1.0102
SETDIJ: cpu time 0.0510: real time 0.0510
EDDAV: cpu time 12.8981: real time 13.1755
DOS: cpu time 0.0103: real time 0.0103
CHARGE: cpu time 0.1990: real time 0.2927
MIXING: cpu time 0.0622: real time 0.0624
--------------------------------------------
LOOP: cpu time 14.2305: real time 14.6029
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.3083898E+01 (-0.1651432E+01)
number of electron 519.9999953 magnetization
augmentation part -30.0909694 magnetization
Broyden mixing:
rms(total) = 0.63392E+00 rms(broyden)= 0.63385E+00
rms(prec ) = 0.97642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5556
0.6734 2.4377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38645.59637287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1179.06824777
PAW double counting = 52500.75560837 -50244.39203997
entropy T*S EENTRO = -0.17274507
eigenvalues EBANDS = -2193.50434185
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.20026029 eV
energy without entropy = -658.02751522 energy(sigma->0) = -658.14267860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.6684: real time 0.6696
SETDIJ: cpu time 0.0463: real time 0.0464
EDDAV: cpu time 13.0124: real time 13.2691
DOS: cpu time 0.0011: real time 0.0103
CHARGE: cpu time 0.1811: real time 0.2054
MIXING: cpu time 0.0341: real time 0.0340
--------------------------------------------
LOOP: cpu time 13.9439: real time 14.2355
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.4888815E+00 (-0.8872501E+00)
number of electron 519.9999937 magnetization
augmentation part -30.0199098 magnetization
Broyden mixing:
rms(total) = 0.35705E+00 rms(broyden)= 0.35694E+00
rms(prec ) = 0.50643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
2.4730 0.8197 0.4455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38677.46087158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.66339222
PAW double counting = 56308.75610731 -54052.68157989
entropy T*S EENTRO = -0.01181067
eigenvalues EBANDS = -2163.42771058
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.71137876 eV
energy without entropy = -657.69956809 energy(sigma->0) = -657.70744187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.6105: real time 0.6113
SETDIJ: cpu time 0.0446: real time 0.0446
EDDAV: cpu time 12.3688: real time 12.8097
DOS: cpu time 0.0109: real time 0.0109
CHARGE: cpu time 0.1007: real time 0.2056
MIXING: cpu time 0.0189: real time 0.0610
--------------------------------------------
LOOP: cpu time 13.1551: real time 13.7437
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2531607E+00 (-0.1757686E+00)
number of electron 519.9999942 magnetization
augmentation part -30.0178604 magnetization
Broyden mixing:
rms(total) = 0.20673E+00 rms(broyden)= 0.20669E+00
rms(prec ) = 0.26054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1830
2.4579 0.9295 0.9295 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38678.67478591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.63464377
PAW double counting = 57993.10939447 -55736.79926291
entropy T*S EENTRO = -0.07172945
eigenvalues EBANDS = -2163.16506934
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.45821803 eV
energy without entropy = -657.38648858 energy(sigma->0) = -657.43430821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.5568: real time 0.6894
SETDIJ: cpu time 0.0434: real time 0.0434
EDDAV: cpu time 12.9173: real time 13.0378
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1131: real time 0.1921
MIXING: cpu time 0.0272: real time 0.0356
--------------------------------------------
LOOP: cpu time 13.6593: real time 13.9997
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.6125077E-03 (-0.6911674E-01)
number of electron 519.9999943 magnetization
augmentation part -30.0278008 magnetization
Broyden mixing:
rms(total) = 0.17178E+00 rms(broyden)= 0.17175E+00
rms(prec ) = 0.23942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1227
2.3877 1.2185 1.2185 0.4440 0.3449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38683.31317179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.55438149
PAW double counting = 58087.38068408 -55830.84046213
entropy T*S EENTRO = -0.06980762
eigenvalues EBANDS = -2158.83957045
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.45883054 eV
energy without entropy = -657.38902291 energy(sigma->0) = -657.43556133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.6076: real time 0.6374
SETDIJ: cpu time 0.0435: real time 0.0435
EDDAV: cpu time 12.1733: real time 12.5270
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.1806: real time 0.1973
MIXING: cpu time 0.0252: real time 0.0275
--------------------------------------------
LOOP: cpu time 13.0321: real time 13.4346
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.3506394E-01 (-0.3573421E-01)
number of electron 519.9999943 magnetization
augmentation part -30.0376676 magnetization
Broyden mixing:
rms(total) = 0.10412E+00 rms(broyden)= 0.10410E+00
rms(prec ) = 0.13813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0960
2.2792 1.4218 1.4218 0.7201 0.4317 0.3014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38692.18833747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.60128282
PAW double counting = 57832.29443270 -55575.43062513
entropy T*S EENTRO = -0.07689873
eigenvalues EBANDS = -2150.19893402
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.42376659 eV
energy without entropy = -657.34686787 energy(sigma->0) = -657.39813368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.6067: real time 0.6869
SETDIJ: cpu time 0.0443: real time 0.0443
EDDAV: cpu time 12.7175: real time 13.0872
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1523: real time 0.1636
MIXING: cpu time 0.0256: real time 0.0256
--------------------------------------------
LOOP: cpu time 13.5479: real time 14.0091
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.3804620E-02 (-0.1327528E-01)
number of electron 519.9999943 magnetization
augmentation part -30.0477836 magnetization
Broyden mixing:
rms(total) = 0.67892E-01 rms(broyden)= 0.67880E-01
rms(prec ) = 0.89713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0803
1.8334 1.8073 1.8073 0.9304 0.4503 0.4503 0.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38698.69670275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.58580832
PAW double counting = 57574.82211057 -55317.75520995
entropy T*S EENTRO = -0.08296315
eigenvalues EBANDS = -2143.89926725
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.41996197 eV
energy without entropy = -657.33699882 energy(sigma->0) = -657.39230759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.7871: real time 0.7893
SETDIJ: cpu time 0.0685: real time 0.0685
EDDAV: cpu time 12.5070: real time 12.6355
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1576: real time 0.1687
MIXING: cpu time 0.0330: real time 0.0330
--------------------------------------------
LOOP: cpu time 13.5554: real time 13.6980
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.2579137E-02 (-0.5169756E-02)
number of electron 519.9999943 magnetization
augmentation part -30.0516736 magnetization
Broyden mixing:
rms(total) = 0.44333E-01 rms(broyden)= 0.44328E-01
rms(prec ) = 0.58389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0842
2.2168 2.2168 1.3703 0.8690 0.8690 0.4721 0.3716 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38703.60402416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.47364559
PAW double counting = 57400.17057462 -55142.99090679
entropy T*S EENTRO = -0.08459172
eigenvalues EBANDS = -2139.21266807
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.41738284 eV
energy without entropy = -657.33279112 energy(sigma->0) = -657.38918560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.6129: real time 0.6127
SETDIJ: cpu time 0.0434: real time 0.0433
EDDAV: cpu time 11.9450: real time 12.7539
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.2081: real time 0.2860
MIXING: cpu time 0.0639: real time 0.0639
--------------------------------------------
LOOP: cpu time 12.8750: real time 13.7615
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.4184650E-03 (-0.2358093E-02)
number of electron 519.9999943 magnetization
augmentation part -30.0528730 magnetization
Broyden mixing:
rms(total) = 0.34071E-01 rms(broyden)= 0.34066E-01
rms(prec ) = 0.50445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
2.3362 2.3362 1.3939 1.0573 1.0573 0.4655 0.4655 0.3569 0.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38708.64714987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.31980904
PAW double counting = 57329.47439286 -55072.25349322
entropy T*S EENTRO = -0.08011376
eigenvalues EBANDS = -2134.36867021
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.41696437 eV
energy without entropy = -657.33685061 energy(sigma->0) = -657.39025978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.6128: real time 0.6144
SETDIJ: cpu time 0.0447: real time 0.0448
EDDAV: cpu time 12.6455: real time 12.9881
DOS: cpu time 0.0008: real time 0.0115
CHARGE: cpu time 0.1253: real time 0.2664
MIXING: cpu time 0.0358: real time 0.0358
--------------------------------------------
LOOP: cpu time 13.4660: real time 13.9622
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1107723E-02 (-0.1737530E-02)
number of electron 519.9999943 magnetization
augmentation part -30.0525174 magnetization
Broyden mixing:
rms(total) = 0.24644E-01 rms(broyden)= 0.24639E-01
rms(prec ) = 0.38751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
2.4354 2.4354 1.5380 1.1813 1.1813 0.6031 0.4946 0.3804 0.2836 0.3039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38712.91600708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.18705665
PAW double counting = 57274.40756973 -55017.17619405
entropy T*S EENTRO = -0.08342898
eigenvalues EBANDS = -2130.23861848
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.41585665 eV
energy without entropy = -657.33242766 energy(sigma->0) = -657.38804699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.6854: real time 0.6857
SETDIJ: cpu time 0.0439: real time 0.0439
EDDAV: cpu time 12.2342: real time 12.6310
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1608: real time 0.3218
MIXING: cpu time 0.0371: real time 0.0371
--------------------------------------------
LOOP: cpu time 13.1630: real time 13.7212
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8447005E-03 (-0.8782154E-03)
number of electron 519.9999943 magnetization
augmentation part -30.0513757 magnetization
Broyden mixing:
rms(total) = 0.14184E-01 rms(broyden)= 0.14181E-01
rms(prec ) = 0.21831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1045
2.5998 2.5998 1.8353 1.3510 0.9333 0.9333 0.5149 0.4497 0.3716 0.2875
0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38716.74941401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.08059102
PAW double counting = 57220.56809883 -54963.33767247
entropy T*S EENTRO = -0.08488418
eigenvalues EBANDS = -2126.50842797
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.41501195 eV
energy without entropy = -657.33012776 energy(sigma->0) = -657.38671722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.7723: real time 0.7744
SETDIJ: cpu time 0.0570: real time 0.0580
EDDAV: cpu time 11.9755: real time 12.0156
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1507: real time 0.1629
MIXING: cpu time 0.0348: real time 0.0350
--------------------------------------------
LOOP: cpu time 12.9922: real time 13.0476
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.6098144E-03 (-0.2928038E-03)
number of electron 519.9999943 magnetization
augmentation part -30.0501165 magnetization
Broyden mixing:
rms(total) = 0.89668E-02 rms(broyden)= 0.89660E-02
rms(prec ) = 0.14351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1092
2.7782 2.7782 1.7753 1.5075 0.9730 0.9730 0.6384 0.5017 0.4551 0.3695
0.2870 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38721.74719183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.97190187
PAW double counting = 57143.99756157 -54886.76795264
entropy T*S EENTRO = -0.08357893
eigenvalues EBANDS = -2121.62043694
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.41562176 eV
energy without entropy = -657.33204283 energy(sigma->0) = -657.38776212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.6927: real time 0.6938
SETDIJ: cpu time 0.0517: real time 0.0517
EDDAV: cpu time 12.6284: real time 12.7709
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.2190: real time 0.2277
MIXING: cpu time 0.0501: real time 0.0500
--------------------------------------------
LOOP: cpu time 13.6445: real time 13.7968
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.7052428E-03 (-0.1142075E-03)
number of electron 519.9999943 magnetization
augmentation part -30.0496207 magnetization
Broyden mixing:
rms(total) = 0.64933E-02 rms(broyden)= 0.64925E-02
rms(prec ) = 0.10792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1388
3.2892 2.5875 1.7435 1.7435 1.1207 1.1207 0.8239 0.5263 0.4765 0.4415
0.3692 0.2873 0.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38724.94938153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.91557486
PAW double counting = 57089.95247394 -54832.71401570
entropy T*S EENTRO = -0.08458417
eigenvalues EBANDS = -2118.48312355
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.41632700 eV
energy without entropy = -657.33174284 energy(sigma->0) = -657.38813228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.7618: real time 0.7634
SETDIJ: cpu time 0.0437: real time 0.0439
EDDAV: cpu time 11.7304: real time 12.5490
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1484: real time 0.2152
MIXING: cpu time 0.0414: real time 0.0421
--------------------------------------------
LOOP: cpu time 12.7274: real time 13.6152
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1159686E-02 (-0.5941746E-04)
number of electron 519.9999943 magnetization
augmentation part -30.0493662 magnetization
Broyden mixing:
rms(total) = 0.48323E-02 rms(broyden)= 0.48319E-02
rms(prec ) = 0.78280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1453
3.3423 2.4992 1.9876 1.9876 1.1369 1.1369 0.8288 0.7545 0.5483 0.4415
0.4415 0.3679 0.2874 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38727.67114368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.87992748
PAW double counting = 57065.76206601 -54808.51302315
entropy T*S EENTRO = -0.08438064
eigenvalues EBANDS = -2115.80895661
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.41748669 eV
energy without entropy = -657.33310605 energy(sigma->0) = -657.38935981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.6053: real time 0.6167
SETDIJ: cpu time 0.0451: real time 0.0456
EDDAV: cpu time 12.0872: real time 12.7350
DOS: cpu time 0.0122: real time 0.0122
CHARGE: cpu time 0.0966: real time 0.2655
MIXING: cpu time 0.0347: real time 0.0750
--------------------------------------------
LOOP: cpu time 12.8821: real time 13.7511
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1141521E-02 (-0.3432302E-04)
number of electron 519.9999943 magnetization
augmentation part -30.0491356 magnetization
Broyden mixing:
rms(total) = 0.35119E-02 rms(broyden)= 0.35114E-02
rms(prec ) = 0.61256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1467
3.4447 2.4356 2.4356 1.8277 1.3035 1.0123 1.0123 0.9219 0.5494 0.4700
0.4700 0.2873 0.2740 0.3657 0.3909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38729.12616386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.86833479
PAW double counting = 57075.44710133 -54818.19738278
entropy T*S EENTRO = -0.08420076
eigenvalues EBANDS = -2114.36752623
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.41862821 eV
energy without entropy = -657.33442745 energy(sigma->0) = -657.39056129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.5997: real time 0.6174
SETDIJ: cpu time 0.0457: real time 0.0457
EDDAV: cpu time 11.5018: real time 11.6952
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1583: real time 0.1703
MIXING: cpu time 0.0413: real time 0.0414
--------------------------------------------
LOOP: cpu time 12.3484: real time 12.5715
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1436233E-02 (-0.1891765E-04)
number of electron 519.9999943 magnetization
augmentation part -30.0487769 magnetization
Broyden mixing:
rms(total) = 0.23547E-02 rms(broyden)= 0.23544E-02
rms(prec ) = 0.39975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
4.1409 2.4572 2.4572 1.6120 1.6120 1.1317 1.1317 0.8969 0.8969 0.5491
0.2873 0.2741 0.4527 0.4527 0.3680 0.3829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38730.82876413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.85616252
PAW double counting = 57081.65728654 -54824.41050110
entropy T*S EENTRO = -0.08457917
eigenvalues EBANDS = -2112.67522294
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.42006445 eV
energy without entropy = -657.33548528 energy(sigma->0) = -657.39187139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.6604: real time 0.6605
SETDIJ: cpu time 0.0723: real time 0.0723
EDDAV: cpu time 10.8453: real time 11.1164
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1695: real time 0.1792
MIXING: cpu time 0.0873: real time 0.0874
--------------------------------------------
LOOP: cpu time 11.8362: real time 12.1172
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1359247E-02 (-0.1589798E-04)
number of electron 519.9999943 magnetization
augmentation part -30.0485076 magnetization
Broyden mixing:
rms(total) = 0.22228E-02 rms(broyden)= 0.22226E-02
rms(prec ) = 0.30461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
4.5717 2.5346 2.0844 2.0844 1.6600 1.2376 1.2376 0.9236 0.9236 0.5591
0.5591 0.2741 0.2873 0.4539 0.4539 0.3691 0.3792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38732.54996804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.84911455
PAW double counting = 57068.18334675 -54810.93447626
entropy T*S EENTRO = -0.08443574
eigenvalues EBANDS = -2110.96465472
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.42142369 eV
energy without entropy = -657.33698795 energy(sigma->0) = -657.39327844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 1.0098: real time 1.0103
SETDIJ: cpu time 0.0843: real time 0.0843
EDDAV: cpu time 9.5489: real time 9.7105
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1161: real time 0.2586
MIXING: cpu time 0.0367: real time 0.0485
--------------------------------------------
LOOP: cpu time 10.7979: real time 11.1141
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.6325427E-03 (-0.5163880E-05)
number of electron 519.9999943 magnetization
augmentation part -30.0485191 magnetization
Broyden mixing:
rms(total) = 0.13879E-02 rms(broyden)= 0.13878E-02
rms(prec ) = 0.18998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
5.2357 2.7043 2.7043 2.5028 1.4906 1.4906 0.9921 0.9921 1.0434 0.8611
0.5534 0.2741 0.2873 0.4770 0.4497 0.4497 0.3684 0.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38733.21587121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.84887971
PAW double counting = 57068.36301570 -54811.11222370
entropy T*S EENTRO = -0.08448496
eigenvalues EBANDS = -2110.30149123
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.42205623 eV
energy without entropy = -657.33757128 energy(sigma->0) = -657.39389458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.7591: real time 0.7594
SETDIJ: cpu time 0.0512: real time 0.0512
EDDAV: cpu time 8.8243: real time 9.3236
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1541: real time 0.2559
MIXING: cpu time 0.0465: real time 0.0465
--------------------------------------------
LOOP: cpu time 9.8366: real time 10.4380
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.6295680E-03 (-0.3134234E-05)
number of electron 519.9999943 magnetization
augmentation part -30.0486432 magnetization
Broyden mixing:
rms(total) = 0.78028E-03 rms(broyden)= 0.78023E-03
rms(prec ) = 0.10400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3491
6.3567 2.9384 2.5226 2.0372 2.0372 1.3322 1.3322 1.0583 1.0583 0.8611
0.8611 0.5575 0.2741 0.2873 0.4650 0.4533 0.4533 0.3788 0.3684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38733.63906926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.85107924
PAW double counting = 57080.40213883 -54823.15038732
entropy T*S EENTRO = -0.08445761
eigenvalues EBANDS = -2109.87771008
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.42268580 eV
energy without entropy = -657.33822819 energy(sigma->0) = -657.39453327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.8230: real time 0.8237
SETDIJ: cpu time 0.0523: real time 0.0524
EDDAV: cpu time 8.7092: real time 9.1857
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.2452: real time 0.2761
MIXING: cpu time 0.0660: real time 0.0679
--------------------------------------------
LOOP: cpu time 9.8983: real time 10.4084
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2278544E-03 (-0.1434316E-05)
number of electron 519.9999943 magnetization
augmentation part -30.0486115 magnetization
Broyden mixing:
rms(total) = 0.59850E-03 rms(broyden)= 0.59846E-03
rms(prec ) = 0.77026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
6.7659 3.0750 2.5019 2.1847 2.1847 1.4525 1.4525 1.0332 1.0332 0.8678
0.8678 0.5988 0.5618 0.2741 0.2873 0.4850 0.4498 0.4498 0.3788 0.3683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38733.87448204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.85015624
PAW double counting = 57079.70880000 -54822.45863031
entropy T*S EENTRO = -0.08445991
eigenvalues EBANDS = -2109.64186403
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.42291366 eV
energy without entropy = -657.33845374 energy(sigma->0) = -657.39476035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 1.0747: real time 1.0817
SETDIJ: cpu time 0.0466: real time 0.0465
EDDAV: cpu time 7.8634: real time 8.2755
DOS: cpu time 0.0150: real time 0.0151
CHARGE: cpu time 0.2174: real time 0.2644
MIXING: cpu time 0.1099: real time 0.1105
--------------------------------------------
LOOP: cpu time 9.3281: real time 9.7948
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.9558918E-04 (-0.4162599E-06)
number of electron 519.9999943 magnetization
augmentation part -30.0486067 magnetization
Broyden mixing:
rms(total) = 0.36813E-03 rms(broyden)= 0.36810E-03
rms(prec ) = 0.53095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4109
7.3892 3.2601 2.4598 2.4598 2.4730 1.5066 1.5066 1.0221 1.0221 0.9738
0.9209 0.9209 0.2741 0.2873 0.5562 0.3684 0.3788 0.4546 0.4546 0.4700
0.4700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38733.94913124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.85000612
PAW double counting = 57077.76061455 -54820.51099505
entropy T*S EENTRO = -0.08449284
eigenvalues EBANDS = -2109.56687743
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.42300925 eV
energy without entropy = -657.33851641 energy(sigma->0) = -657.39484497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 1.0156: real time 1.0185
SETDIJ: cpu time 0.0710: real time 0.0710
EDDAV: cpu time 7.7430: real time 8.1207
DOS: cpu time 0.0113: real time 0.0113
CHARGE: cpu time 0.2716: real time 0.2774
MIXING: cpu time 0.0870: real time 0.0871
--------------------------------------------
LOOP: cpu time 9.2012: real time 9.5883
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1286948E-03 (-0.6607973E-06)
number of electron 519.9999943 magnetization
augmentation part -30.0486230 magnetization
Broyden mixing:
rms(total) = 0.21903E-03 rms(broyden)= 0.21902E-03
rms(prec ) = 0.31362E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
7.7256 3.4257 2.3645 2.3319 2.3319 1.5163 1.5163 1.4334 1.0776 1.0776
0.8933 0.8933 0.7530 0.5590 0.2741 0.2873 0.3684 0.3788 0.4857 0.4504
0.4504 0.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38734.02241591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.85057327
PAW double counting = 57076.12308659 -54818.87350761
entropy T*S EENTRO = -0.08450030
eigenvalues EBANDS = -2109.49310631
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.42313794 eV
energy without entropy = -657.33863764 energy(sigma->0) = -657.39497117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 1.2689: real time 1.2691
SETDIJ: cpu time 0.0635: real time 0.0636
EDDAV: cpu time 7.2023: real time 7.5273
DOS: cpu time 0.0330: real time 0.0333
CHARGE: cpu time 0.3269: real time 0.5301
MIXING: cpu time 0.1847: real time 0.1860
--------------------------------------------
LOOP: cpu time 9.0825: real time 9.6124
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3561370E-04 (-0.1674491E-06)
number of electron 519.9999943 magnetization
augmentation part -30.0486426 magnetization
Broyden mixing:
rms(total) = 0.20101E-03 rms(broyden)= 0.20100E-03
rms(prec ) = 0.25616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4012
7.8444 3.4475 2.4359 2.4359 1.9992 1.9992 1.5227 1.5227 1.0719 1.0719
0.8972 0.8972 0.8036 0.2741 0.2873 0.5975 0.5554 0.3684 0.3788 0.4652
0.4562 0.4562 0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38734.03318059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.85099910
PAW double counting = 57076.45869702 -54819.20884228
entropy T*S EENTRO = -0.08449170
eigenvalues EBANDS = -2109.48223577
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.42317355 eV
energy without entropy = -657.33868185 energy(sigma->0) = -657.39500965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 1.4187: real time 1.4177
SETDIJ: cpu time 0.1295: real time 0.1296
EDDAV: cpu time 6.8673: real time 7.0775
DOS: cpu time 0.0191: real time 0.0191
CHARGE: cpu time 0.3374: real time 0.4494
MIXING: cpu time 0.2532: real time 0.2540
--------------------------------------------
LOOP: cpu time 9.0277: real time 9.3498
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1595359E-04 (-0.8883871E-07)
number of electron 519.9999943 magnetization
augmentation part -30.0486526 magnetization
Broyden mixing:
rms(total) = 0.14188E-03 rms(broyden)= 0.14187E-03
rms(prec ) = 0.18718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4486
8.0284 3.4963 2.6375 2.6375 2.5130 2.0825 1.5614 1.5614 1.1840 1.0201
1.0201 0.9563 0.9563 0.9158 0.2741 0.2873 0.5582 0.3684 0.3788 0.5134
0.4805 0.4509 0.4509 0.4342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38734.03729633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.85107131
PAW double counting = 57076.61597882 -54819.36597457
entropy T*S EENTRO = -0.08450139
eigenvalues EBANDS = -2109.47820359
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.42318951 eV
energy without entropy = -657.33868812 energy(sigma->0) = -657.39502238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 1.6411: real time 1.6460
SETDIJ: cpu time 0.0576: real time 0.0576
EDDAV: cpu time 6.6740: real time 7.0418
DOS: cpu time 0.0025: real time 0.0026
CHARGE: cpu time 0.2535: real time 0.5210
MIXING: cpu time 0.2111: real time 0.2115
--------------------------------------------
LOOP: cpu time 8.8420: real time 9.4824
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.2188474E-04 (-0.1860237E-06)
number of electron 519.9999943 magnetization
augmentation part -30.0486431 magnetization
Broyden mixing:
rms(total) = 0.78295E-04 rms(broyden)= 0.78288E-04
rms(prec ) = 0.11164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
8.2133 4.3246 3.0865 2.3954 2.3954 1.6015 1.6015 1.6761 1.6761 1.0498
1.0498 0.9314 0.9189 0.9189 0.6125 0.2741 0.2873 0.5566 0.3684 0.3788
0.5130 0.4707 0.4507 0.4507 0.4344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38734.05451245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.85066506
PAW double counting = 57075.80031874 -54818.55048271
entropy T*S EENTRO = -0.08450201
eigenvalues EBANDS = -2109.46124677
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.42321139 eV
energy without entropy = -657.33870938 energy(sigma->0) = -657.39504406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 1.3675: real time 1.3672
SETDIJ: cpu time 0.0929: real time 0.0933
EDDAV: cpu time 5.5785: real time 6.1503
DOS: cpu time 0.0027: real time 0.0199
--------------------------------------------
LOOP: cpu time 7.0433: real time 7.6324
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4027883E-05 (-0.7980000E-07)
number of electron 519.9999943 magnetization
augmentation part -30.0486431 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25643.49577676
-Hartree energ DENC = -38734.06137351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.85055786
PAW double counting = 57075.45241741 -54818.20264801
entropy T*S EENTRO = -0.08450351
eigenvalues EBANDS = -2109.45442881
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.42321542 eV
energy without entropy = -657.33871191 energy(sigma->0) = -657.39504758
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -88.5609 2 -88.3402 3 -88.0866 4 -88.6187 5 -88.5581
6 -88.3144 7 -88.4700 8 -88.7686 9 -88.7088 10 -88.3430
11 -88.0760 12 -88.6465 13 -88.3281 14 -88.3114 15 -88.4338
16 -88.3104 17 -88.8337 18 -88.3407 19 -88.0559 20 -88.7048
21 -88.5946 22 -88.3594 23 -88.3981 24 -89.0772 25 -88.5770
26 -88.3374 27 -88.0701 28 -88.6612 29 -88.3535 30 -88.3392
31 -88.4136 32 -89.1766 33 -88.5485 34 -88.3324 35 -88.0832
36 -88.6201 37 -88.2437 38 -88.3288 39 -88.4142 40 -89.0370
41 -88.5374 42 -88.3336 43 -88.0899 44 -88.5981 45 -88.4229
46 -88.3424 47 -88.4108 48 -89.1481 49 -88.5183 50 -88.3455
51 -88.0957 52 -88.4993 53 -88.2767 54 -88.2968 55 -88.5042
56 -88.1831 57 -88.5696 58 -88.3411 59 -88.0867 60 -88.6076
61 -88.4055 62 -88.3180 63 -88.4155 64 -88.2735 65 -88.5040
66 -88.3392 67 -88.0459 68 -88.5832 69 -88.5577 70 -88.3217
71 -88.4217 72 -88.3353 73 -88.6364 74 -88.3384 75 -88.0654
76 -88.5249 77 -88.3807 78 -88.3129 79 -88.4068 80 -88.9300
81 -88.5856 82 -88.3387 83 -88.0973 84 -88.5530 85 -88.4746
86 -88.3113 87 -88.4161 88 -88.1922 89 -88.5504 90 -88.3450
91 -88.0880 92 -88.5629 93 -88.3757 94 -88.3401 95 -88.4841
96 -88.5259 97 -88.5452 98 -88.3399 99 -88.0963 100 -88.5915
101 -88.2546 102 -88.3165 103 -88.4360 104 -88.5386 105 -88.4128
106 -88.3482 107 -88.0842 108 -88.5635 109 -88.3883 110 -88.3145
111 -88.4171 112 -88.2496 113 -88.5184 114 -88.3332 115 -88.0880
116 -88.7431 117 -88.3509 118 -88.3443 119 -88.4750 120 -88.9724
121 -88.4831 122 -88.3363 123 -88.1026 124 -88.6324 125 -88.3794
126 -88.3289 127 -88.4180 128 -88.7455 129 -88.3822 130 -35.4692
131 -35.3164 132 -36.1774 133 -35.6064
E-fermi : 0.5675 XC(G=0): -5.8173 alpha+bet : -6.3077
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -11.1256 2.00000
2 -10.7597 2.00000
3 -10.5991 2.00000
4 -10.5896 2.00000
5 -10.4560 2.00000
6 -10.4252 2.00000
7 -10.2343 2.00000
8 -10.1314 2.00000
9 -10.0214 2.00000
10 -9.9354 2.00000
11 -9.9290 2.00000
12 -9.9106 2.00000
13 -9.8494 2.00000
14 -9.7044 2.00000
15 -9.5098 2.00000
16 -9.4048 2.00000
17 -9.3383 2.00000
18 -9.3115 2.00000
19 -9.2473 2.00000
20 -9.2045 2.00000
21 -9.1675 2.00000
22 -9.0512 2.00000
23 -9.0042 2.00000
24 -8.9686 2.00000
25 -8.9147 2.00000
26 -8.8038 2.00000
27 -8.8013 2.00000
28 -8.7676 2.00000
29 -8.7399 2.00000
30 -8.6972 2.00000
31 -8.6299 2.00000
32 -8.5801 2.00000
33 -8.5645 2.00000
34 -8.5333 2.00000
35 -8.5116 2.00000
36 -8.4282 2.00000
37 -8.4202 2.00000
38 -8.4192 2.00000
39 -8.4079 2.00000
40 -8.3991 2.00000
41 -8.3028 2.00000
42 -8.2653 2.00000
43 -8.2555 2.00000
44 -8.2478 2.00000
45 -8.1812 2.00000
46 -8.1183 2.00000
47 -8.0822 2.00000
48 -7.9963 2.00000
49 -7.8751 2.00000
50 -7.8711 2.00000
51 -7.7901 2.00000
52 -7.7103 2.00000
53 -7.6773 2.00000
54 -7.6084 2.00000
55 -7.5052 2.00000
56 -7.4539 2.00000
57 -7.3136 2.00000
58 -7.2493 2.00000
59 -7.1706 2.00000
60 -7.1015 2.00000
61 -7.0725 2.00000
62 -7.0211 2.00000
63 -6.9586 2.00000
64 -6.9285 2.00000
65 -6.8606 2.00000
66 -6.7152 2.00000
67 -6.6644 2.00000
68 -6.5682 2.00000
69 -6.5577 2.00000
70 -6.5253 2.00000
71 -6.4001 2.00000
72 -6.2276 2.00000
73 -6.2216 2.00000
74 -6.2083 2.00000
75 -6.1809 2.00000
76 -6.0293 2.00000
77 -5.9674 2.00000
78 -5.9396 2.00000
79 -5.8817 2.00000
80 -5.7879 2.00000
81 -5.7735 2.00000
82 -5.7533 2.00000
83 -5.7268 2.00000
84 -5.6811 2.00000
85 -5.6701 2.00000
86 -5.6446 2.00000
87 -5.6043 2.00000
88 -5.5752 2.00000
89 -5.5513 2.00000
90 -5.5455 2.00000
91 -5.4906 2.00000
92 -5.4785 2.00000
93 -5.4334 2.00000
94 -5.3637 2.00000
95 -5.3029 2.00000
96 -5.2707 2.00000
97 -5.2456 2.00000
98 -5.2439 2.00000
99 -5.2012 2.00000
100 -5.0085 2.00000
101 -4.9966 2.00000
102 -4.9054 2.00000
103 -4.7862 2.00000
104 -4.6790 2.00000
105 -4.5412 2.00000
106 -4.4418 2.00000
107 -4.4180 2.00000
108 -4.3816 2.00000
109 -4.3310 2.00000
110 -4.3186 2.00000
111 -4.2091 2.00000
112 -4.1731 2.00000
113 -4.1325 2.00000
114 -4.1003 2.00000
115 -3.9824 2.00000
116 -3.9474 2.00000
117 -3.8573 2.00000
118 -3.8018 2.00000
119 -3.7244 2.00000
120 -3.5356 2.00000
121 -3.4541 2.00000
122 -3.3919 2.00000
123 -3.3507 2.00000
124 -3.2998 2.00000
125 -3.2493 2.00000
126 -3.2128 2.00000
127 -3.1910 2.00000
128 -3.1443 2.00000
129 -3.1069 2.00000
130 -3.0985 2.00000
131 -3.0718 2.00000
132 -3.0519 2.00000
133 -3.0378 2.00000
134 -3.0117 2.00000
135 -3.0053 2.00000
136 -2.9680 2.00000
137 -2.9511 2.00000
138 -2.9367 2.00000
139 -2.9120 2.00000
140 -2.8975 2.00000
141 -2.8889 2.00000
142 -2.8438 2.00000
143 -2.8091 2.00000
144 -2.7695 2.00000
145 -2.7154 2.00000
146 -2.6693 2.00000
147 -2.6422 2.00000
148 -2.6368 2.00000
149 -2.6221 2.00000
150 -2.6135 2.00000
151 -2.5864 2.00000
152 -2.5751 2.00000
153 -2.5545 2.00000
154 -2.5080 2.00000
155 -2.4567 2.00000
156 -2.4563 2.00000
157 -2.4034 2.00000
158 -2.3878 2.00000
159 -2.3747 2.00000
160 -2.3662 2.00000
161 -2.3207 2.00000
162 -2.3050 2.00000
163 -2.2822 2.00000
164 -2.2543 2.00000
165 -2.2510 2.00000
166 -2.1844 2.00000
167 -2.1751 2.00000
168 -2.1487 2.00000
169 -2.1268 2.00000
170 -2.0844 2.00000
171 -2.0569 2.00000
172 -2.0158 2.00000
173 -2.0120 2.00000
174 -1.9930 2.00000
175 -1.9759 2.00000
176 -1.9563 2.00000
177 -1.9213 2.00000
178 -1.8977 2.00000
179 -1.8669 2.00000
180 -1.8379 2.00000
181 -1.8218 2.00000
182 -1.8083 2.00000
183 -1.6827 2.00000
184 -1.6509 2.00000
185 -1.6065 2.00000
186 -1.5678 2.00000
187 -1.5572 2.00000
188 -1.5478 2.00000
189 -1.5241 2.00000
190 -1.4976 2.00000
191 -1.4356 2.00000
192 -1.4071 2.00000
193 -1.3873 2.00000
194 -1.3733 2.00000
195 -1.3673 2.00000
196 -1.3348 2.00000
197 -1.3290 2.00000
198 -1.3165 2.00000
199 -1.2949 2.00000
200 -1.2553 2.00000
201 -1.2247 2.00000
202 -1.2014 2.00000
203 -1.1839 2.00000
204 -1.1671 2.00000
205 -1.1311 2.00000
206 -1.0931 2.00000
207 -1.0369 2.00000
208 -1.0147 2.00000
209 -0.9853 2.00000
210 -0.9484 2.00000
211 -0.9361 2.00000
212 -0.9032 2.00000
213 -0.8540 2.00000
214 -0.8446 2.00000
215 -0.8079 2.00000
216 -0.7848 2.00000
217 -0.7505 2.00000
218 -0.6721 2.00000
219 -0.6546 2.00000
220 -0.6232 2.00000
221 -0.5491 2.00000
222 -0.5318 2.00000
223 -0.4990 2.00000
224 -0.4574 2.00000
225 -0.4514 2.00000
226 -0.4408 2.00000
227 -0.3122 2.00000
228 -0.2955 2.00000
229 -0.2775 2.00000
230 -0.1687 2.00000
231 -0.1553 2.00000
232 -0.1363 2.00001
233 -0.0790 2.00005
234 -0.0498 2.00011
235 -0.0268 2.00022
236 -0.0244 2.00023
237 -0.0046 2.00040
238 0.0059 2.00053
239 0.0327 2.00103
240 0.0406 2.00124
241 0.0789 2.00298
242 0.1223 2.00720
243 0.1360 2.00931
244 0.1674 2.01596
245 0.2084 2.02920
246 0.2706 2.05666
247 0.3137 2.07034
248 0.3204 2.07088
249 0.3489 2.06457
250 0.3597 2.05745
251 0.4101 1.97350
252 0.4226 1.93637
253 0.4362 1.88771
254 0.4395 1.87441
255 0.4424 1.86246
256 0.4507 1.82570
257 0.4797 1.66996
258 0.4883 1.61544
259 0.5003 1.53476
260 0.5233 1.36423
261 0.5392 1.23727
262 0.5794 0.89973
263 0.7202 0.03975
264 0.7746 -0.05687
265 0.8877 -0.04606
266 1.0233 -0.00587
267 1.1108 -0.00083
268 1.2518 -0.00001
269 1.2611 -0.00001
270 1.3166 -0.00000
271 1.3233 -0.00000
272 1.3615 -0.00000
273 1.3885 -0.00000
274 1.4109 -0.00000
275 1.4444 -0.00000
276 1.4840 -0.00000
277 1.5144 -0.00000
278 1.5267 -0.00000
279 1.5925 -0.00000
280 1.7035 -0.00000
281 1.8384 -0.00000
282 1.8747 -0.00000
283 2.0581 -0.00000
284 2.1679 -0.00000
285 2.2041 -0.00000
286 2.2520 -0.00000
287 2.2755 -0.00000
288 2.3160 -0.00000
289 2.3258 -0.00000
290 2.3469 -0.00000
291 2.3786 -0.00000
292 2.4047 -0.00000
293 2.4189 -0.00000
294 2.4589 -0.00000
295 2.4883 -0.00000
296 2.5570 -0.00000
297 2.6319 -0.00000
298 2.6914 -0.00000
299 2.7001 -0.00000
300 2.7512 -0.00000
301 2.7701 -0.00000
302 2.8467 -0.00000
303 2.8661 -0.00000
304 2.8750 -0.00000
305 2.8927 -0.00000
306 2.9046 -0.00000
307 2.9435 -0.00000
308 2.9536 -0.00000
309 2.9899 -0.00000
310 3.0184 -0.00000
311 3.0242 -0.00000
312 3.0307 -0.00000
313 3.0448 -0.00000
314 3.0929 -0.00000
315 3.1075 -0.00000
316 3.1249 -0.00000
317 3.1400 -0.00000
318 3.1642 -0.00000
319 3.1852 -0.00000
320 3.1953 -0.00000
321 3.2169 -0.00000
322 3.2400 -0.00000
323 3.2523 -0.00000
324 3.2833 -0.00000
325 3.2908 -0.00000
326 3.3310 -0.00000
327 3.3541 -0.00000
328 3.3970 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.033 26.558 -0.002 0.001 0.001 -0.004 0.001 0.002
26.558 37.063 -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 7.960 0.000
0.001 0.001 -0.000 0.000 4.269 -0.000 0.000 7.959
-0.004 -0.006 7.958 -0.001 -0.000 14.848 -0.001 -0.000
0.001 0.002 -0.001 7.960 0.000 -0.001 14.851 0.000
0.002 0.002 -0.000 0.000 7.959 -0.000 0.000 14.851
total augmentation occupancy for first ion, spin component: 1
5.672 -2.159 0.072 0.003 -0.018 -0.021 -0.009 0.006
-2.159 0.965 -0.017 -0.019 0.002 0.001 0.012 -0.001
0.072 -0.017 3.176 -0.068 0.021 -0.758 0.021 -0.005
0.003 -0.019 -0.068 3.045 -0.009 0.021 -0.736 0.001
-0.018 0.002 0.021 -0.009 3.059 -0.005 0.002 -0.730
-0.021 0.001 -0.758 0.021 -0.005 0.190 -0.008 0.001
-0.009 0.012 0.021 -0.736 0.002 -0.008 0.186 -0.000
0.006 -0.001 -0.005 0.001 -0.730 0.001 -0.000 0.183
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.3355: real time 0.5224
FORLOC: cpu time 1.3236: real time 1.3220
FORNL : cpu time 1.3026: real time 1.3632
STRESS: cpu time 2.7856: real time 3.4003
FORCOR: cpu time 3.5498: real time 3.9104
FORHAR: cpu time 2.0729: real time 2.0719
MIXING: cpu time 0.2908: real time 0.2905
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 34428.40420 35362.03588-44147.06058 24.19205 12.23924 5.78032
Hartree 37550.82408 37914.08643-36730.84831 18.80049 5.44167 -1.91504
E(xc) -1622.56205 -1624.31356 -1622.29117 -0.05825 0.03097 -0.23383
Local -78313.84447-79700.19774 74553.64869 -44.58221 -17.05972 -7.32550
n-local 5000.40087 5099.07226 4955.45578 1.25166 0.46823 4.67882
augment -760.09928 -776.51480 -758.54042 -0.23969 0.07100 -0.54643
Kinetic 3576.23067 3637.44698 3613.23188 2.37556 -2.51322 0.18322
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.9360482 27.3253776 -20.6941997 1.7396101 -1.3218278 0.6215545
in kB -8.1159700 8.8936284 -6.7353697 0.5661933 -0.4302171 0.2022982
external PRESSURE = -1.9859038 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
-----------------------------------------------------------------------------------------------
-.143E+01 -.810E+01 -.134E+03 0.107E+01 0.898E+01 0.133E+03 0.351E+00 -.879E+00 0.262E+00 -.465E-04 0.372E-04 -.829E-04
0.148E+01 -.229E+00 0.143E+03 -.155E+01 0.272E+00 -.143E+03 -.159E-01 -.321E-01 -.415E+00 0.155E-03 0.360E-04 0.324E-04
-.203E+00 -.286E+00 0.230E+03 0.215E+00 0.301E+00 -.231E+03 -.288E-01 -.273E-01 0.353E+00 0.820E-04 0.849E-04 0.947E-04
-.102E+01 -.159E+01 -.239E+03 0.970E+00 0.152E+01 0.239E+03 0.440E-01 0.814E-01 0.627E+00 -.134E-03 -.333E-04 -.118E-03
-.939E+00 -.677E+00 -.441E+02 0.795E+00 0.787E+00 0.435E+02 0.152E+00 -.984E-01 0.560E+00 -.249E-04 0.137E-04 0.337E-04
0.632E+01 -.446E+00 0.501E+02 -.554E+01 0.430E+00 -.505E+02 -.127E+01 -.136E-01 0.411E+00 0.562E-04 0.121E-04 -.243E-05
-.682E+00 -.744E+00 0.309E+03 0.643E+00 0.745E+00 -.310E+03 0.324E-01 0.343E-03 0.163E+01 0.174E-03 -.472E-04 -.983E-04
-.275E+02 0.139E+01 -.303E+03 0.255E+02 -.541E+00 0.300E+03 0.208E+01 -.853E+00 0.300E+01 -.551E-04 -.119E-04 -.812E-04
-.158E+01 -.424E+01 -.159E+03 0.131E+01 0.427E+01 0.157E+03 0.256E+00 -.105E-01 0.140E+01 -.778E-04 0.334E-04 -.779E-04
0.174E+01 -.960E-01 0.143E+03 -.170E+01 -.216E-01 -.143E+03 -.603E-01 0.120E+00 -.272E+00 0.935E-05 0.404E-04 -.102E-05
-.125E+00 0.157E+00 0.230E+03 0.187E+00 -.847E-01 -.230E+03 -.855E-01 -.855E-01 0.565E+00 -.468E-04 0.199E-03 0.998E-05
0.402E+02 0.382E+00 -.240E+03 -.385E+02 -.577E-01 0.240E+03 -.167E+01 -.319E+00 -.158E-01 -.164E-03 0.705E-04 -.124E-03
0.288E-02 -.443E+01 -.434E+02 0.102E-01 0.319E+01 0.438E+02 -.624E-02 0.125E+01 -.429E+00 -.521E-04 0.407E-04 0.123E-04
0.285E+01 -.220E+00 0.505E+02 -.276E+01 0.241E+00 -.508E+02 -.153E+00 -.182E-01 0.310E+00 0.236E-04 0.436E-04 -.266E-04
-.322E+00 -.471E-01 0.309E+03 0.423E+00 0.550E-01 -.311E+03 -.562E-01 0.316E-02 0.171E+01 0.179E-04 0.168E-03 -.130E-03
0.223E+02 0.442E+01 -.327E+03 -.228E+02 -.448E+01 0.329E+03 0.463E+00 0.676E-01 -.160E+01 -.191E-03 0.184E-04 0.649E-04
-.754E+00 0.469E+01 -.158E+03 0.974E+00 -.474E+01 0.157E+03 -.159E+00 0.669E-01 0.186E+01 -.663E-04 -.216E-04 -.587E-04
0.178E+01 0.595E+00 0.143E+03 -.180E+01 -.566E+00 -.143E+03 0.109E-01 -.497E-02 -.372E+00 -.464E-04 -.324E-04 -.140E-04
-.353E+00 0.585E+00 0.229E+03 0.326E+00 -.643E+00 -.230E+03 0.268E-01 0.760E-01 0.631E+00 -.292E-04 -.999E-04 -.444E-04
0.432E+02 0.268E+01 -.242E+03 -.415E+02 -.275E+01 0.241E+03 -.167E+01 0.826E-01 0.210E+00 -.523E-04 -.277E-05 -.125E-03
-.112E+01 0.656E-01 -.527E+02 0.940E+00 -.328E+00 0.525E+02 0.199E+00 0.249E+00 0.118E+00 -.730E-04 0.782E-05 -.182E-04
0.853E+01 0.284E+00 0.491E+02 -.757E+01 -.346E+00 -.497E+02 -.140E+01 0.812E-01 0.716E+00 -.256E-04 -.626E-05 -.284E-04
-.543E+00 0.712E+00 0.308E+03 0.601E+00 -.739E+00 -.310E+03 -.688E-01 0.409E-01 0.206E+01 -.394E-04 0.169E-04 -.133E-03
0.343E+02 -.134E+01 -.288E+03 -.328E+02 0.456E+00 0.288E+03 -.152E+01 0.882E+00 0.211E+00 -.438E-04 0.807E-04 -.951E-04
-.700E+00 0.756E+01 -.133E+03 0.966E+00 -.841E+01 0.132E+03 -.271E+00 0.850E+00 0.527E+00 -.496E-04 -.480E-04 -.372E-04
0.147E+01 -.245E+00 0.143E+03 -.159E+01 0.298E+00 -.143E+03 0.154E-01 -.452E-01 -.403E+00 0.813E-04 -.452E-04 0.675E-06
-.408E+00 -.571E+00 0.230E+03 0.373E+00 0.418E+00 -.230E+03 0.330E-01 0.118E+00 0.473E+00 0.947E-04 -.176E-03 0.318E-04
0.104E+01 0.103E+01 -.243E+03 -.151E+01 -.813E+00 0.242E+03 0.462E+00 -.233E+00 0.113E+01 -.484E-04 -.352E-04 -.105E-03
-.175E+01 0.567E+01 -.425E+02 0.153E+01 -.423E+01 0.430E+02 0.244E+00 -.143E+01 -.471E+00 -.614E-04 -.620E-04 0.139E-04
0.315E+01 0.132E+00 0.501E+02 -.305E+01 -.218E+00 -.507E+02 -.172E+00 0.475E-01 0.573E+00 0.108E-04 -.456E-04 -.110E-04
-.853E+00 0.313E-01 0.308E+03 0.862E+00 -.605E-01 -.310E+03 0.103E-01 0.288E-01 0.166E+01 0.857E-04 -.144E-03 -.779E-04
0.298E+02 -.723E+01 -.292E+03 -.278E+02 0.720E+01 0.291E+03 -.207E+01 0.332E-01 0.921E+00 0.211E-04 -.440E-04 -.989E-04
0.139E+01 0.919E+01 -.138E+03 -.178E+01 -.982E+01 0.137E+03 0.385E+00 0.632E+00 0.409E+00 -.365E-04 -.382E-04 -.186E-03
-.523E+00 -.436E+00 0.143E+03 0.677E+00 0.437E+00 -.143E+03 -.485E-01 -.201E-01 -.255E+00 0.953E-04 0.722E-04 -.138E-03
0.418E+00 -.451E+00 0.231E+03 -.438E+00 0.437E+00 -.232E+03 0.195E-01 0.174E-01 0.650E+00 0.187E-03 0.192E-04 -.477E-04
0.711E+00 -.276E+01 -.244E+03 -.397E+00 0.276E+01 0.243E+03 -.320E+00 0.869E-02 0.122E+01 0.544E-04 -.446E-04 -.158E-03
0.932E+00 -.902E+00 -.372E+02 -.104E+01 0.869E+00 0.379E+02 0.106E+00 0.368E-01 -.688E+00 0.251E-04 -.145E-04 -.904E-04
-.430E+01 -.632E+00 0.508E+02 0.360E+01 0.721E+00 -.513E+02 0.109E+01 -.117E+00 0.466E+00 0.538E-04 0.380E-04 -.116E-03
0.444E+00 -.666E+00 0.309E+03 -.532E+00 0.669E+00 -.311E+03 0.114E+00 -.355E-02 0.195E+01 0.106E-03 0.683E-04 -.162E-03
0.296E+02 -.120E+02 -.291E+03 -.275E+02 0.111E+02 0.289E+03 -.219E+01 0.962E+00 0.147E+01 0.574E-05 -.863E-04 -.894E-04
0.205E+01 0.217E+01 -.113E+03 -.196E+01 -.238E+01 0.113E+03 -.112E+00 0.202E+00 0.195E+00 -.151E-04 0.897E-04 -.187E-03
-.594E+00 0.396E+00 0.144E+03 0.688E+00 -.372E+00 -.143E+03 -.674E-01 -.145E-01 -.346E+00 0.116E-03 -.920E-04 -.542E-04
0.502E+00 0.238E+00 0.231E+03 -.517E+00 -.441E+00 -.232E+03 -.106E-01 0.191E+00 0.459E+00 0.823E-04 -.785E-04 0.121E-04
-.353E+02 0.397E+01 -.236E+03 0.340E+02 -.409E+01 0.236E+03 0.132E+01 0.123E+00 0.897E-01 0.153E-03 0.175E-03 -.134E-03
0.625E+00 0.417E+01 -.380E+02 -.663E+00 -.322E+01 0.378E+02 0.386E-01 -.960E+00 0.222E+00 0.166E-04 0.167E-04 -.172E-03
-.142E+01 0.303E+00 0.503E+02 0.137E+01 -.236E+00 -.508E+02 0.249E-01 -.308E-01 0.515E+00 0.794E-04 0.110E-04 -.191E-03
0.456E+00 0.165E-01 0.310E+03 -.425E+00 -.303E-02 -.312E+03 -.194E-02 0.101E-01 0.182E+01 0.193E-03 -.384E-04 -.149E-03
-.261E+02 0.111E+02 -.292E+03 0.247E+02 -.999E+01 0.291E+03 0.134E+01 -.113E+01 0.568E+00 0.594E-04 0.431E-04 -.389E-04
0.407E+01 0.306E+00 -.111E+03 -.201E+01 -.173E+00 0.111E+03 -.206E+01 -.131E+00 -.107E+00 0.589E-04 0.759E-05 -.645E-04
-.633E+00 0.335E+00 0.144E+03 0.637E+00 -.396E+00 -.144E+03 -.150E-01 0.158E-01 -.488E+00 0.647E-05 -.204E-04 0.112E-03
0.700E+00 0.469E+00 0.231E+03 -.668E+00 -.292E+00 -.232E+03 -.433E-01 -.161E+00 0.372E+00 -.632E-04 -.121E-04 0.435E-04
-.246E+02 0.336E+01 -.227E+03 0.234E+02 -.336E+01 0.227E+03 0.121E+01 -.284E-02 0.491E+00 0.540E-04 0.230E-04 -.122E-03
0.256E+01 0.142E+01 -.321E+02 -.247E+01 -.117E+01 0.321E+02 -.898E-01 -.247E+00 0.804E-01 0.282E-04 0.391E-04 -.618E-04
-.630E+01 0.114E+01 0.516E+02 0.548E+01 -.110E+01 -.520E+02 0.124E+01 0.197E-01 0.344E+00 0.599E-04 -.398E-04 -.104E-04
0.666E+00 0.662E+00 0.310E+03 -.606E+00 -.672E+00 -.311E+03 -.246E-01 0.249E-02 0.143E+01 -.915E-04 -.690E-04 -.101E-03
-.236E+02 0.713E+01 -.323E+03 0.242E+02 -.664E+01 0.325E+03 -.573E+00 -.491E+00 -.136E+01 0.854E-04 0.965E-04 -.545E-04
0.211E+01 -.120E+02 -.136E+03 -.166E+01 0.126E+02 0.135E+03 -.458E+00 -.607E+00 0.463E+00 0.168E-04 -.727E-04 -.101E-03
-.538E+00 -.425E+00 0.144E+03 0.600E+00 0.400E+00 -.143E+03 0.290E-01 0.279E-02 -.418E+00 0.747E-05 0.447E-04 0.152E-04
0.604E+00 -.250E+00 0.231E+03 -.578E+00 0.300E+00 -.232E+03 -.220E-01 -.504E-01 0.595E+00 0.394E-04 0.729E-04 -.172E-04
0.871E+01 -.550E+01 -.234E+03 -.861E+01 0.536E+01 0.233E+03 -.116E+00 0.134E+00 0.569E+00 0.119E-04 -.149E-03 -.118E-03
0.250E+01 -.485E+01 -.361E+02 -.232E+01 0.372E+01 0.358E+02 -.184E+00 0.113E+01 0.290E+00 0.546E-04 -.390E-04 -.224E-04
-.218E+01 -.168E+00 0.522E+02 0.195E+01 0.204E+00 -.525E+02 0.320E+00 -.384E-01 0.309E+00 0.385E-04 -.144E-04 0.376E-04
0.826E+00 -.316E-03 0.309E+03 -.704E+00 0.564E-02 -.311E+03 -.123E+00 -.229E-01 0.189E+01 -.105E-03 0.374E-04 -.754E-04
-.128E+02 -.758E+01 -.320E+03 0.131E+02 0.697E+01 0.320E+03 -.249E+00 0.603E+00 -.686E+00 0.604E-04 -.616E-04 -.768E-04
0.776E+00 -.116E+02 -.131E+03 -.429E+00 0.122E+02 0.131E+03 -.345E+00 -.643E+00 -.967E-01 0.768E-04 0.432E-05 -.195E-03
0.374E+00 -.200E+00 0.143E+03 -.506E+00 0.313E+00 -.143E+03 0.351E-01 -.127E+00 -.352E+00 -.169E-03 0.128E-03 -.151E-04
0.227E+00 -.392E+00 0.230E+03 -.248E+00 0.420E+00 -.231E+03 0.120E-01 -.258E-01 0.499E+00 -.681E-04 0.203E-03 -.629E-04
0.456E+01 -.515E+01 -.238E+03 -.486E+01 0.539E+01 0.237E+03 0.311E+00 -.212E+00 0.810E+00 0.775E-04 -.208E-04 -.185E-03
0.995E+00 -.589E+00 -.417E+02 -.865E+00 0.802E+00 0.409E+02 -.139E+00 -.200E+00 0.716E+00 0.503E-04 -.261E-04 -.119E-03
0.259E+01 -.122E+01 0.516E+02 -.218E+01 0.117E+01 -.519E+02 -.596E+00 -.128E-01 0.379E+00 -.529E-04 0.448E-04 0.873E-05
0.647E+00 -.104E+01 0.309E+03 -.680E+00 0.104E+01 -.310E+03 0.163E-01 0.309E-01 0.159E+01 -.174E-03 0.249E-03 0.319E-04
-.127E+02 -.193E+02 -.314E+03 0.125E+02 0.187E+02 0.315E+03 0.233E+00 0.660E+00 -.268E+00 0.102E-03 -.651E-04 -.121E-03
0.127E+01 0.612E+01 -.154E+03 -.113E+01 -.545E+01 0.153E+03 -.133E+00 -.662E+00 0.105E+01 0.804E-04 0.114E-03 -.136E-03
0.436E+00 -.112E+00 0.143E+03 -.414E+00 -.716E-01 -.143E+03 0.182E-01 0.174E+00 -.306E+00 -.181E-04 -.367E-04 -.463E-04
0.138E+00 0.391E+00 0.230E+03 -.195E+00 -.315E+00 -.231E+03 0.562E-01 -.657E-01 0.584E+00 0.528E-04 -.269E-03 0.137E-04
0.369E+02 0.491E+01 -.234E+03 -.353E+02 -.512E+01 0.233E+03 -.156E+01 0.194E+00 0.468E+00 0.365E-04 0.135E-03 -.162E-03
0.925E+00 -.508E+01 -.442E+02 -.749E+00 0.382E+01 0.444E+02 -.178E+00 0.127E+01 -.202E+00 0.626E-04 0.528E-04 -.190E-03
0.102E+01 0.122E+00 0.511E+02 -.996E+00 -.654E-01 -.514E+02 0.496E-01 -.290E-01 0.316E+00 -.349E-04 0.768E-04 -.133E-03
0.502E+00 0.288E-01 0.309E+03 -.441E+00 -.106E-01 -.311E+03 -.638E-01 -.385E-01 0.170E+01 -.267E-04 -.249E-04 -.102E-03
0.287E+02 0.496E+01 -.288E+03 -.270E+02 -.480E+01 0.287E+03 -.165E+01 -.150E+00 0.959E+00 0.704E-04 0.661E-04 -.120E-03
0.108E+01 0.339E+01 -.149E+03 -.140E+01 -.363E+01 0.149E+03 0.273E+00 0.247E+00 0.444E+00 0.575E-04 0.560E-05 -.963E-04
0.351E+00 0.394E+00 0.143E+03 -.367E+00 -.525E+00 -.143E+03 0.586E-02 0.676E-01 -.490E+00 0.838E-04 -.785E-04 0.142E-03
0.342E+00 0.552E+00 0.230E+03 -.307E+00 -.619E+00 -.230E+03 -.342E-01 0.105E+00 0.392E+00 0.252E-04 -.924E-04 0.207E-03
0.339E+02 0.625E+01 -.219E+03 -.324E+02 -.657E+01 0.219E+03 -.147E+01 0.310E+00 0.688E+00 0.379E-04 -.118E-04 -.191E-03
0.207E+00 0.155E-01 -.462E+02 -.143E+00 -.358E+00 0.464E+02 -.770E-01 0.330E+00 -.242E+00 0.723E-04 0.168E-04 -.378E-04
0.412E+01 0.146E+01 0.513E+02 -.359E+01 -.124E+01 -.516E+02 -.750E+00 -.727E-01 0.522E+00 0.432E-04 -.521E-04 -.679E-05
0.565E+00 0.103E+01 0.308E+03 -.626E+00 -.103E+01 -.310E+03 0.658E-01 -.339E-01 0.192E+01 0.499E-04 -.269E-03 0.104E-03
0.297E+02 0.206E+02 -.313E+03 -.297E+02 -.201E+02 0.313E+03 -.269E-01 -.551E+00 -.779E+00 0.109E-04 0.340E-04 -.215E-03
0.202E+01 0.391E+01 -.126E+03 -.145E+01 -.491E+01 0.126E+03 -.603E+00 0.101E+01 -.659E-01 0.691E-04 -.119E-03 -.134E-03
0.395E+00 -.294E+00 0.143E+03 -.562E+00 0.364E+00 -.143E+03 0.604E-01 -.809E-01 -.433E+00 -.755E-04 -.135E-04 0.154E-03
0.435E+00 -.437E+00 0.230E+03 -.382E+00 0.529E+00 -.230E+03 -.348E-01 -.670E-01 0.355E+00 -.876E-04 0.151E-03 0.131E-03
0.264E+01 -.656E+01 -.220E+03 -.282E+01 0.669E+01 0.219E+03 0.203E+00 -.112E+00 0.611E+00 0.551E-04 -.112E-03 -.185E-03
0.599E+00 0.478E+01 -.394E+02 -.484E+00 -.356E+01 0.398E+02 -.123E+00 -.122E+01 -.412E+00 0.592E-04 -.400E-04 0.530E-05
0.834E+00 0.404E+00 0.521E+02 -.786E+00 -.351E+00 -.523E+02 -.146E-01 -.387E-01 0.431E+00 0.173E-04 -.684E-04 0.108E-03
0.950E+00 -.214E-01 0.308E+03 -.916E+00 0.860E-02 -.309E+03 -.226E-01 0.115E-01 0.156E+01 -.783E-04 0.488E-04 0.200E-03
0.325E+02 -.412E+01 -.263E+03 -.301E+02 0.418E+01 0.262E+03 -.231E+01 -.136E-01 0.150E+01 -.232E-04 -.505E-04 -.231E-03
-.113E+01 0.587E+01 -.134E+03 0.172E+01 -.689E+01 0.133E+03 -.602E+00 0.101E+01 0.353E+00 0.759E-05 -.649E-05 -.132E-03
-.127E+01 -.441E-01 0.143E+03 0.137E+01 0.181E+00 -.142E+03 -.304E-01 -.121E+00 -.397E+00 -.816E-04 0.109E-03 0.146E-03
-.433E+00 -.542E+00 0.230E+03 0.473E+00 0.502E+00 -.231E+03 -.332E-01 0.383E-01 0.538E+00 -.200E-03 0.257E-03 0.129E-03
-.410E+01 -.454E+01 -.235E+03 0.411E+01 0.450E+01 0.234E+03 -.222E-01 0.108E+00 0.902E+00 -.117E-04 0.397E-04 -.127E-03
-.171E+01 0.435E+00 -.368E+02 0.174E+01 0.377E+00 0.374E+02 -.196E-01 -.792E+00 -.699E+00 -.479E-04 -.492E-05 0.406E-04
-.426E+01 -.118E+01 0.504E+02 0.379E+01 0.105E+01 -.507E+02 0.668E+00 0.802E-01 0.528E+00 -.560E-04 0.257E-05 0.123E-03
-.462E+00 -.112E+01 0.308E+03 0.569E+00 0.114E+01 -.310E+03 -.118E+00 0.327E-02 0.193E+01 -.107E-03 0.108E-03 0.923E-04
0.128E+02 -.496E+01 -.308E+03 -.118E+02 0.521E+01 0.305E+03 -.101E+01 -.203E+00 0.244E+01 0.402E-05 -.112E-04 -.115E-03
-.187E+01 0.231E+01 -.108E+03 0.185E+01 -.234E+01 0.108E+03 0.129E-01 0.524E-01 -.549E+00 0.937E-05 0.897E-04 -.108E-03
-.142E+01 -.368E+00 0.142E+03 0.142E+01 0.143E+00 -.142E+03 -.284E-01 0.231E+00 -.217E+00 -.107E-03 0.916E-04 0.801E-05
-.538E+00 0.318E+00 0.230E+03 0.526E+00 -.408E+00 -.231E+03 0.780E-02 0.103E+00 0.415E+00 -.864E-04 0.781E-04 0.256E-04
-.417E+02 0.779E+00 -.237E+03 0.399E+02 -.811E+00 0.236E+03 0.183E+01 -.141E-01 0.535E+00 -.264E-04 0.569E-04 -.142E-03
-.129E+01 0.525E+01 -.372E+02 0.125E+01 -.401E+01 0.369E+02 0.314E-01 -.122E+01 0.267E+00 -.246E-04 0.645E-04 -.603E-04
-.244E+01 -.311E+00 0.504E+02 0.237E+01 0.279E+00 -.507E+02 0.734E-01 -.653E-02 0.367E+00 -.709E-04 0.122E-03 0.321E-04
-.375E+00 -.611E-01 0.309E+03 0.443E+00 0.388E-01 -.311E+03 -.703E-01 0.483E-01 0.188E+01 -.188E-03 0.191E-03 -.605E-04
-.265E+02 0.795E+00 -.322E+03 0.264E+02 -.119E+01 0.323E+03 0.210E+00 0.432E+00 -.372E+00 0.455E-04 0.396E-04 -.104E-03
-.444E+01 0.734E+00 -.112E+03 0.308E+01 0.194E+00 0.112E+03 0.139E+01 -.967E+00 -.170E+00 -.366E-04 -.144E-05 -.101E-03
-.148E+01 0.697E+00 0.142E+03 0.151E+01 -.702E+00 -.142E+03 -.104E-01 0.136E-01 -.358E+00 -.451E-04 -.866E-04 0.201E-04
-.676E+00 0.727E+00 0.230E+03 0.651E+00 -.525E+00 -.230E+03 0.398E-01 -.169E+00 0.443E+00 0.685E-04 -.202E-03 0.117E-03
-.506E+02 0.163E+01 -.237E+03 0.487E+02 -.300E+01 0.236E+03 0.192E+01 0.137E+01 0.512E+00 -.585E-04 -.150E-04 -.185E-03
-.223E+01 -.316E+01 -.340E+02 0.222E+01 0.191E+01 0.335E+02 0.121E-01 0.124E+01 0.406E+00 -.248E-04 0.283E-04 -.214E-04
-.597E+01 0.830E+00 0.494E+02 0.536E+01 -.728E+00 -.499E+02 0.753E+00 -.251E-01 0.758E+00 -.782E-04 -.428E-05 -.227E-04
-.590E+00 0.113E+01 0.308E+03 0.630E+00 -.113E+01 -.310E+03 -.401E-01 -.214E-01 0.141E+01 0.805E-04 -.136E-03 0.517E-04
-.399E+02 0.110E+02 -.279E+03 0.380E+02 -.110E+02 0.278E+03 0.184E+01 -.806E-01 0.604E+00 -.362E-04 0.179E-04 -.200E-03
-.203E+01 -.936E+01 -.133E+03 0.205E+01 0.974E+01 0.132E+03 -.446E-01 -.339E+00 0.336E+00 -.215E-04 -.890E-04 -.932E-04
-.141E+01 -.304E+00 0.143E+03 0.152E+01 0.371E+00 -.142E+03 -.151E-01 -.415E-01 -.409E+00 -.152E-04 -.113E-03 0.134E-03
-.588E+00 -.467E+00 0.230E+03 0.590E+00 0.439E+00 -.230E+03 0.178E-01 0.552E-02 0.565E+00 -.447E-04 -.130E-03 0.211E-03
-.124E+02 0.209E+00 -.228E+03 0.122E+02 0.609E+00 0.227E+03 0.176E+00 -.770E+00 0.787E+00 -.491E-04 -.815E-04 -.142E-03
-.257E+01 -.385E+01 -.348E+02 0.237E+01 0.260E+01 0.351E+02 0.179E+00 0.123E+01 -.320E+00 -.495E-04 -.945E-04 0.493E-04
-.161E+01 0.494E+00 0.507E+02 0.166E+01 -.551E+00 -.511E+02 -.141E+00 0.438E-01 0.456E+00 -.681E-04 -.120E-03 0.620E-04
-.905E+00 0.598E-01 0.306E+03 0.758E+00 -.517E-01 -.308E+03 0.130E+00 -.439E-01 0.195E+01 0.987E-04 -.167E-03 0.198E-03
-.533E+02 -.133E+01 -.271E+03 0.497E+02 0.237E+01 0.271E+03 0.348E+01 -.105E+01 0.401E-01 -.745E-05 -.246E-04 -.247E-03
0.660E+00 -.622E+01 -.210E+03 -.467E+01 0.436E+01 0.216E+03 0.377E+01 0.153E+01 -.551E+01 -.885E-05 -.715E-05 -.232E-03
-.943E+01 0.250E+02 -.564E+02 0.103E+02 -.271E+02 0.570E+02 -.100E+01 0.240E+01 -.966E+00 0.645E-05 -.264E-04 -.538E-04
0.298E+02 0.204E-01 -.543E+02 -.335E+02 -.150E+00 0.550E+02 0.302E+01 -.111E-01 -.386E+00 -.499E-04 -.478E-05 -.648E-04
-.139E+02 -.441E+01 -.807E+02 0.148E+02 0.453E+01 0.826E+02 0.491E+00 -.253E+00 -.220E+01 -.187E-05 0.402E-05 -.550E-04
-.805E+01 -.191E+02 -.555E+02 0.898E+01 0.208E+02 0.567E+02 -.808E+00 -.173E+01 -.198E+01 0.152E-04 0.242E-04 -.495E-04
-----------------------------------------------------------------------------------------------
-.148E+01 -.221E+01 -.482E+02 0.888E-13 -.135E-12 -.433E-12 0.150E+01 0.222E+01 0.482E+02 0.365E-04 0.112E-04 -.627E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96875 2.00755 12.56445 -0.006666 -0.000356 -0.009371
2.88190 1.92420 8.43861 -0.087405 0.011112 -0.000457
0.96176 1.92420 7.06602 -0.017211 -0.012542 -0.090850
2.91764 2.05138 13.95485 -0.002906 0.005570 -0.016190
0.95526 15.35804 11.23708 0.008234 0.011870 -0.015855
2.88190 0.00406 9.79531 -0.495218 -0.030504 0.029482
0.96176 0.00406 5.69241 -0.006745 0.000809 0.115778
2.05564 0.05475 14.79340 0.003453 -0.000001 0.023885
0.96800 5.75688 12.64364 -0.007259 0.016452 0.010669
2.88190 5.76447 8.43861 -0.020886 0.002507 0.015265
0.96176 5.76447 7.06602 -0.023595 -0.012725 -0.015787
2.96890 5.63036 13.95583 -0.011968 0.005453 0.001108
0.96237 3.89979 11.16262 0.006675 0.011771 0.015296
2.88190 3.84433 9.79531 -0.068266 0.002915 -0.030203
0.96176 3.84433 5.69241 0.045100 0.011177 0.067993
3.52516 3.83420 15.40603 -0.000825 0.004015 -0.004319
0.89924 9.60827 12.65023 0.060970 0.014805 -0.017511
2.88190 9.60474 8.43861 -0.007215 0.023926 0.016711
0.96176 9.60474 7.06602 0.000059 0.017416 -0.033219
2.93320 9.57690 13.87945 0.026581 0.011363 0.025736
0.95154 7.68037 11.24726 0.014361 -0.013506 -0.026037
2.88190 7.68460 9.79531 -0.433969 0.019358 0.120760
0.96176 7.68460 5.69241 -0.010866 0.014430 -0.027452
3.94789 7.62327 14.63041 -0.007643 -0.000404 -0.002124
0.92049 13.33472 12.54513 -0.004949 -0.000928 0.012782
2.88190 13.44501 8.43861 -0.100848 0.008081 -0.005060
0.96176 13.44501 7.06602 -0.002241 -0.035184 -0.077637
2.86470 13.43472 13.88616 0.000995 -0.013894 0.011093
0.95653 11.45139 11.16205 0.020300 0.007356 -0.031994
2.88190 11.52487 9.79531 -0.065221 -0.039053 0.019979
0.96176 11.52487 5.69241 0.019034 -0.000584 0.071342
3.95472 11.51122 14.65607 0.002059 0.002122 0.020361
4.78731 1.83585 12.52397 -0.005983 0.003279 0.006727
6.72217 1.92420 8.43861 0.105666 -0.018705 -0.000015
4.80203 1.92420 7.06602 -0.000816 0.003450 0.017073
6.74431 1.92150 13.86031 -0.006623 0.004293 -0.007009
4.79846 0.01147 11.08772 -0.002944 0.003457 0.024491
6.72217 0.00406 9.79531 0.401745 -0.027722 -0.002850
4.80203 0.00406 5.69241 0.025999 -0.000915 0.003724
7.67982 15.30767 14.69913 -0.011952 0.010362 0.005925
4.80554 5.75175 12.42891 -0.013894 -0.001575 0.005550
6.72217 5.76447 8.43861 0.027273 0.008779 0.002533
4.80203 5.76447 7.06602 -0.025290 -0.011887 -0.062861
6.65751 5.89581 13.92780 -0.003484 -0.001480 -0.001492
4.79551 3.78197 11.15351 0.000534 -0.004721 0.015199
6.72217 3.84433 9.79531 -0.028902 0.036499 -0.002153
4.80203 3.84433 5.69241 0.028918 0.023526 -0.010790
5.75471 3.88871 14.66535 0.002361 0.000310 0.002928
4.84951 9.62174 12.41176 -0.007579 0.002818 0.002494
6.72217 9.60474 8.43861 -0.011252 -0.045601 -0.026355
4.80203 9.60474 7.06602 -0.011677 0.017062 -0.072288
6.62111 9.59328 13.96097 -0.036991 -0.002335 0.005450
4.80622 7.68346 11.09785 -0.002755 0.001361 0.013694
6.72217 7.68460 9.79531 0.423955 0.058872 0.014693
4.80203 7.68460 5.69241 0.035301 -0.007080 0.158486
6.16160 7.71529 15.36330 -0.017765 -0.001863 -0.000188
4.81439 13.54077 12.52149 -0.014836 -0.007470 0.005989
6.72217 13.44501 8.43861 0.090635 -0.021500 -0.021567
4.80203 13.44501 7.06602 0.004137 -0.000433 0.009621
6.69712 13.32940 13.93259 -0.019652 -0.003452 -0.001473
4.80617 11.59255 11.14975 -0.000532 -0.002445 0.007335
6.72217 11.52487 9.79531 0.086588 -0.001767 0.044830
4.80203 11.52487 5.69241 -0.001262 -0.017627 0.008480
6.18017 11.49212 15.32858 -0.014923 -0.005125 0.021992
8.66443 2.02310 12.49055 0.001068 -0.005288 0.000123
10.56244 1.92420 8.43861 -0.097570 -0.013655 0.013614
8.64230 1.92420 7.06602 -0.009049 0.002329 -0.080815
10.51661 1.81206 13.93264 0.008757 0.022739 -0.019121
8.64706 15.35473 11.21821 -0.009368 0.011745 -0.006339
10.56244 0.00406 9.79531 -0.188045 -0.059246 0.131534
8.64230 0.00406 5.69241 -0.016258 0.024706 0.080836
9.91449 15.34255 15.30422 -0.016163 0.060662 0.004868
8.64349 5.79819 12.62063 0.005097 0.006784 0.004306
10.56244 5.76447 8.43861 0.040929 -0.009613 0.031405
8.64230 5.76447 7.06602 -0.000825 0.010816 -0.018153
10.64276 5.88344 13.90713 0.003415 -0.016082 -0.019690
8.64608 3.93133 11.15465 -0.001945 0.000003 0.013048
10.56244 3.84433 9.79531 0.071143 0.027665 -0.005557
8.64230 3.84433 5.69241 -0.002660 -0.020423 0.026981
11.47740 3.82862 14.62661 0.032030 0.008153 -0.001401
8.64834 9.60805 12.69738 -0.050092 0.002229 -0.027839
10.56244 9.60474 8.43861 -0.010470 -0.063745 -0.033163
8.64230 9.60474 7.06602 0.001231 0.037891 -0.030934
10.61986 9.63572 14.05375 0.065083 -0.006003 0.051227
8.64366 7.71972 11.23380 -0.012486 -0.011917 -0.017417
10.56244 7.68460 9.79531 -0.224066 0.151650 0.202546
8.64230 7.68460 5.69241 0.005449 -0.037983 0.007393
11.17441 7.70525 15.32247 -0.008691 -0.082411 0.037029
8.66207 13.35695 12.56205 -0.035571 -0.000246 -0.009191
10.56244 13.44501 8.43861 -0.106868 -0.011749 -0.048943
8.64230 13.44501 7.06602 0.018189 0.024818 -0.080218
10.52317 13.42940 14.03254 0.028332 0.015879 0.080765
8.64146 11.45706 11.18063 -0.008906 0.006384 -0.019243
10.56244 11.52487 9.79531 0.033708 0.014875 0.218291
8.64230 11.52487 5.69241 0.010808 -0.001293 0.108051
11.16763 11.55930 15.38745 0.076324 0.045054 0.174078
12.48398 1.82199 12.55981 -0.011083 -0.011947 -0.030918
14.40271 1.92420 8.43861 0.070994 0.016119 -0.002023
12.48257 1.92420 7.06602 0.005913 -0.001658 0.002618
14.39628 1.98268 13.95295 -0.018686 0.066939 0.004041
12.48090 15.32205 11.14171 0.003376 0.020559 -0.073136
14.40271 0.00406 9.79531 0.192604 -0.050030 0.225398
12.48257 0.00406 5.69241 -0.011796 0.016270 0.023139
15.14642 0.01394 14.97805 0.016593 0.044576 -0.013059
12.47553 5.75915 12.40169 -0.001351 0.021555 -0.028934
14.40271 5.76447 8.43861 -0.027764 0.006172 0.028667
12.48257 5.76447 7.06602 -0.004738 0.012772 -0.074766
14.30703 5.69026 13.91100 0.008219 -0.046193 -0.008416
12.48375 3.76710 11.16273 -0.004169 0.017052 0.002258
14.40271 3.84433 9.79531 0.002513 -0.038105 0.031458
12.48257 3.84433 5.69241 -0.002807 0.026127 -0.002569
13.70944 3.83853 15.25305 0.036207 0.032191 0.093345
12.44662 9.68598 12.54561 0.026715 -0.038180 -0.045887
14.40271 9.60474 8.43861 0.018441 0.007974 0.015450
12.48257 9.60474 7.06602 0.014601 0.033125 -0.065977
14.31931 9.74840 14.06488 -0.059854 -0.004177 0.056063
12.47878 7.75051 11.15140 0.003131 -0.011510 -0.051528
14.40271 7.68460 9.79531 0.148133 0.077221 0.279852
12.48257 7.68460 5.69241 -0.000169 -0.017871 0.143111
13.38885 7.70894 14.63771 -0.004017 -0.081053 0.068712
12.45277 13.50896 12.62699 -0.021585 0.032958 -0.077340
14.40271 13.44501 8.43861 0.097548 0.025435 -0.019301
12.48257 13.44501 7.06602 0.019932 -0.021816 0.025176
14.38859 13.39527 14.00153 -0.045278 0.047236 0.074058
12.48191 11.60503 11.18315 -0.016424 -0.016206 -0.022430
14.40271 11.52487 9.79531 -0.086452 -0.012946 0.109428
12.48257 11.52487 5.69241 -0.017308 -0.035987 -0.015364
13.54995 11.62154 15.36232 -0.130883 -0.012308 -0.202344
11.26318 11.48024 17.98757 -0.233213 -0.332786 -0.288403
11.82948 10.14804 18.48176 -0.144228 0.311328 -0.433887
9.80799 11.47525 18.18819 -0.672470 -0.140524 0.313882
13.24243 11.75361 16.89820 1.306718 -0.131033 -0.341363
11.75499 12.48847 19.03275 0.120183 0.020803 -0.809427
-----------------------------------------------------------------------------------
total drift: 0.020472 0.006569 -0.008558
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.4232154209 eV
energy without entropy= -657.3387119126 energy(sigma->0) = -657.39504758
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 2.0790: real time 2.3926
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 388.2067: real time 403.3879
4ORBIT: cpu time 0.0001: real time 0.0001
volume of typ 1: 15.0 %
volume of typ 2: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.736 0.884 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 0.727 0.886 0.055 1.668
6 0.725 0.930 0.062 1.717
7 0.828 0.718 0.030 1.577
8 0.764 0.862 0.050 1.676
9 0.721 0.901 0.058 1.680
10 0.730 0.912 0.064 1.706
11 0.728 0.923 0.061 1.712
12 0.731 0.900 0.063 1.695
13 0.727 0.928 0.059 1.715
14 0.726 0.930 0.062 1.718
15 0.827 0.719 0.030 1.577
16 0.794 0.812 0.046 1.652
17 0.721 0.897 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 0.924 0.059 1.715
21 0.726 0.896 0.056 1.678
22 0.727 0.923 0.061 1.711
23 0.829 0.719 0.031 1.578
24 0.780 0.820 0.057 1.657
25 0.734 0.892 0.067 1.692
26 0.730 0.913 0.064 1.706
27 0.729 0.922 0.061 1.712
28 0.727 0.922 0.062 1.712
29 0.725 0.934 0.061 1.720
30 0.725 0.928 0.062 1.715
31 0.827 0.720 0.030 1.577
32 0.781 0.815 0.056 1.653
33 0.731 0.912 0.067 1.710
34 0.730 0.912 0.064 1.707
35 0.728 0.923 0.061 1.712
36 0.726 0.928 0.060 1.715
37 0.728 0.961 0.067 1.757
38 0.725 0.931 0.062 1.718
39 0.829 0.719 0.030 1.578
40 0.779 0.824 0.052 1.655
41 0.739 0.900 0.072 1.710
42 0.730 0.912 0.064 1.706
43 0.729 0.921 0.062 1.712
44 0.731 0.905 0.064 1.701
45 0.728 0.924 0.062 1.714
46 0.726 0.928 0.062 1.716
47 0.827 0.719 0.030 1.577
48 0.784 0.811 0.053 1.648
49 0.745 0.895 0.073 1.713
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 0.950 0.065 1.744
54 0.726 0.930 0.062 1.717
55 0.828 0.718 0.030 1.576
56 0.795 0.817 0.046 1.658
57 0.732 0.908 0.067 1.708
58 0.730 0.913 0.064 1.706
59 0.728 0.923 0.061 1.712
60 0.730 0.903 0.064 1.697
61 0.727 0.928 0.062 1.716
62 0.726 0.929 0.062 1.716
63 0.828 0.719 0.030 1.578
64 0.788 0.825 0.046 1.659
65 0.731 0.910 0.067 1.709
66 0.729 0.913 0.064 1.706
67 0.729 0.922 0.061 1.712
68 0.729 0.906 0.063 1.698
69 0.725 0.895 0.056 1.676
70 0.725 0.926 0.061 1.713
71 0.827 0.720 0.030 1.577
72 0.775 0.839 0.045 1.659
73 0.722 0.908 0.059 1.689
74 0.729 0.913 0.064 1.706
75 0.728 0.922 0.061 1.712
76 0.730 0.909 0.063 1.702
77 0.725 0.934 0.061 1.720
78 0.726 0.929 0.062 1.717
79 0.827 0.720 0.030 1.577
80 0.778 0.829 0.053 1.660
81 0.723 0.898 0.056 1.678
82 0.731 0.911 0.064 1.706
83 0.728 0.922 0.061 1.711
84 0.728 0.891 0.060 1.678
85 0.725 0.902 0.057 1.684
86 0.725 0.924 0.060 1.710
87 0.829 0.719 0.030 1.578
88 0.781 0.835 0.046 1.662
89 0.734 0.892 0.065 1.691
90 0.731 0.911 0.064 1.706
91 0.729 0.921 0.061 1.711
92 0.727 0.892 0.060 1.680
93 0.727 0.919 0.059 1.705
94 0.727 0.922 0.061 1.710
95 0.828 0.718 0.030 1.576
96 0.743 0.861 0.048 1.652
97 0.734 0.895 0.066 1.695
98 0.730 0.913 0.064 1.706
99 0.728 0.922 0.061 1.711
100 0.728 0.899 0.064 1.691
101 0.727 0.941 0.063 1.731
102 0.726 0.924 0.061 1.710
103 0.829 0.718 0.030 1.578
104 0.757 0.872 0.047 1.676
105 0.743 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 0.909 0.062 1.701
109 0.727 0.921 0.061 1.709
110 0.726 0.927 0.062 1.715
111 0.828 0.719 0.030 1.578
112 0.775 0.841 0.046 1.662
113 0.735 0.893 0.066 1.694
114 0.731 0.911 0.064 1.706
115 0.729 0.921 0.061 1.712
116 0.729 0.902 0.057 1.688
117 0.727 0.926 0.061 1.714
118 0.726 0.922 0.060 1.708
119 0.827 0.719 0.030 1.576
120 0.777 0.831 0.056 1.663
121 0.726 0.911 0.059 1.697
122 0.730 0.912 0.064 1.706
123 0.728 0.922 0.061 1.711
124 0.724 0.907 0.061 1.692
125 0.729 0.915 0.059 1.703
126 0.726 0.926 0.061 1.713
127 0.829 0.719 0.030 1.578
128 0.731 0.890 0.064 1.685
129 0.701 0.944 0.085 1.730
130 0.135 0.001 0.000 0.136
131 0.144 0.001 0.000 0.144
132 0.130 0.001 0.000 0.131
133 0.134 0.001 0.000 0.134
--------------------------------------------------
tot 96.82 113.65 7.37 217.83
total amount of memory used by VASP MPI-rank0 170280. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12469. 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): 558.124
User time (sec): 503.666
System time (sec): 54.458
Elapsed time (sec): 580.285
Maximum memory used (kb): 632744.
Average memory used (kb): 0.
Minor page faults: 218778
Major page faults: 0
Voluntary context switches: 13363