iterations/neb0_image03_iter77_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.02 01:50:11
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.337 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.836 0.539- 57 1.62 51 1.62 55 1.62 59 1.64
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.355 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.823 0.654 0.649- 92 1.64 97 1.64 82 1.65 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.858 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.967 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.542 0.212 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.576 0.509 0.692- 92 1.63 95 1.63 100 1.64 94 1.64
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.297 0.185 0.551- 3 1.64 7 1.66
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.359 0.436 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.513- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.148 0.071 0.636- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 17 1.65 29 1.67
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.387 0.689 0.566- 14 1.62 10 1.64
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.591- 3 1.62 14 1.62
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.856 0.519- 14 1.64 12 1.64
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.926 0.537 0.680- 29 1.66 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.203 0.557- 17 1.64 21 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.925 0.429 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.706 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.096 0.650- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.391 0.150 0.661- 30 1.62 3 1.65
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.847 0.720 0.585- 28 1.64 24 1.65
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.980 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.67
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.906 0.519- 28 1.64 26 1.67
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.679 0.570 0.643- 31 1.63 24 1.64
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.586 0.678- 31 1.64 10 1.66
95 0.570 0.341 0.689- 30 1.62 31 1.63
96 0.538 0.260 0.580- 110 0.98 30 1.65
97 0.827 0.774 0.698- 112 0.97 24 1.64
98 0.124 0.365 0.672- 113 0.98 29 1.62
99 0.186 0.649 0.635- 114 0.97 10 1.63
100 0.633 0.545 0.756- 115 0.97 31 1.64
101 0.399 0.653 0.796- 116 0.97 117 0.98
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.616 0.224 0.557- 96 0.98
111 0.077 0.013 0.619- 45 0.98
112 0.770 0.855 0.695- 97 0.97
113 0.150 0.268 0.675- 98 0.98
114 0.137 0.610 0.667- 99 0.97
115 0.732 0.543 0.760- 100 0.97
116 0.495 0.628 0.802- 101 0.97
117 0.394 0.657 0.754- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
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 : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.299573610 0.087238820 0.607728810
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344427290 0.344944950 0.536042400
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337465370 0.589706790 0.619023780
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346594100 0.836342580 0.539291550
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814170630 0.123128680 0.617016450
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838738830 0.354769300 0.536037200
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.822791180 0.654417850 0.648916070
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.842175620 0.857865030 0.544412280
0.967275990 0.387028460 0.650842860
0.541763770 0.212192570 0.647352090
0.576146650 0.508721500 0.691928050
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.297368100 0.185477080 0.550983110
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358570100 0.435674050 0.594601290
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.198050900 0.407404600 0.513287440
0.266469850 0.070596270 0.356161400
0.148003340 0.070541720 0.636227690
0.013143400 0.145037230 0.335993460
0.894817610 0.232425220 0.659100800
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387447790 0.688715910 0.566412490
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.374323500 0.944321160 0.590862540
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187067440 0.856201620 0.519261390
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925797100 0.537140670 0.679865590
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785372330 0.202930080 0.556578420
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.925375670 0.429250880 0.585696150
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705630620 0.436296320 0.514373690
0.757940430 0.097847130 0.359697430
0.667430030 0.096288720 0.650141330
0.507396410 0.186302410 0.337791170
0.391222680 0.149630340 0.660966240
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.846777900 0.719897060 0.584609190
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.887359610 0.980198320 0.593639040
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692922990 0.906436370 0.519191490
0.775356140 0.622372230 0.359647080
0.678615880 0.569768960 0.642881570
0.519321740 0.681792840 0.334086530
0.429889830 0.586040450 0.678405010
0.570321370 0.341222250 0.689051360
0.537797490 0.259818940 0.579588540
0.826523920 0.773809120 0.698088910
0.123807910 0.365010420 0.672307040
0.186232790 0.648983840 0.635107030
0.632948460 0.544889980 0.756143330
0.399079660 0.652854650 0.796199650
0.102292360 0.112412470 0.107321790
0.198865400 0.298167950 0.072601200
0.095080560 0.612451630 0.109616750
0.209179350 0.788478100 0.070919850
0.591497090 0.084283250 0.108099100
0.688240550 0.264416260 0.071642070
0.591767400 0.583985550 0.108371110
0.693729260 0.762150320 0.070965380
0.615674400 0.224065330 0.557363190
0.077322900 0.012798530 0.618827360
0.769669510 0.855230500 0.694594960
0.150359740 0.268313590 0.674640880
0.136924260 0.609529010 0.667281030
0.732137910 0.543305720 0.760366790
0.494889340 0.627816600 0.801650710
0.394198960 0.657475880 0.754416370
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 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
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; 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 -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= -0.217E-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 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 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 = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
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 59
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 : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12729226 0.12839901 0.38587568
0.37296141 0.12229756 0.30701142
0.29957361 0.08723882 0.60772881
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34442729 0.34494495 0.53604240
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33746537 0.58970679 0.61902378
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34659410 0.83634258 0.53929155
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81417063 0.12312868 0.61701645
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83873883 0.35476930 0.53603720
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82279118 0.65441785 0.64891607
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84217562 0.85786503 0.54441228
0.96727599 0.38702846 0.65084286
0.54176377 0.21219257 0.64735209
0.57614665 0.50872150 0.69192805
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29736810 0.18547708 0.55098311
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35857010 0.43567405 0.59460129
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19805090 0.40740460 0.51328744
0.26646985 0.07059627 0.35616140
0.14800334 0.07054172 0.63622769
0.01314340 0.14503723 0.33599346
0.89481761 0.23242522 0.65910080
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38744779 0.68871591 0.56641249
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37432350 0.94432116 0.59086254
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18706744 0.85620162 0.51926139
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92579710 0.53714067 0.67986559
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78537233 0.20293008 0.55657842
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92537567 0.42925088 0.58569615
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70563062 0.43629632 0.51437369
0.75794043 0.09784713 0.35969743
0.66743003 0.09628872 0.65014133
0.50739641 0.18630241 0.33779117
0.39122268 0.14963034 0.66096624
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84677790 0.71989706 0.58460919
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88735961 0.98019832 0.59363904
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69292299 0.90643637 0.51919149
0.77535614 0.62237223 0.35964708
0.67861588 0.56976896 0.64288157
0.51932174 0.68179284 0.33408653
0.42988983 0.58604045 0.67840501
0.57032137 0.34122225 0.68905136
0.53779749 0.25981894 0.57958854
0.82652392 0.77380912 0.69808891
0.12380791 0.36501042 0.67230704
0.18623279 0.64898384 0.63510703
0.63294846 0.54488998 0.75614333
0.39907966 0.65285465 0.79619965
0.10229236 0.11241247 0.10732179
0.19886540 0.29816795 0.07260120
0.09508056 0.61245163 0.10961675
0.20917935 0.78847810 0.07091985
0.59149709 0.08428325 0.10809910
0.68824055 0.26441626 0.07164207
0.59176740 0.58398555 0.10837111
0.69372926 0.76215032 0.07096538
0.61567440 0.22406533 0.55736319
0.07732290 0.01279853 0.61882736
0.76966951 0.85523050 0.69459496
0.15035974 0.26831359 0.67464088
0.13692426 0.60952901 0.66728103
0.73213791 0.54330572 0.76036679
0.49488934 0.62781660 0.80165071
0.39419896 0.65747588 0.75441637
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.91914112 0.85008298 14.23767609
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35620973 3.36125398 12.55822981
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28837055 5.74629167 14.50229103
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37732382 8.14958973 12.63434986
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93353915 1.19980526 14.45526395
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.17293956 3.45698559 12.55810799
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.01754055 6.37685694 15.20259803
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20642874 8.35931137 12.75431668
9.42544677 3.77132916 15.24773825
5.27911954 2.06767230 15.16595761
5.61415732 4.95714509 16.21026894
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.89764992 1.80734802 12.90825599
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49402180 4.24534736 13.93012875
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92987135 3.96988079 12.02513389
2.59656749 0.68791265 8.34403531
1.44219191 0.68738109 14.90533873
0.12807350 1.41328918 7.87154726
8.71938913 2.26482572 15.44120263
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77541525 6.71106822 13.26973056
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.64752797 9.20176757 13.84253851
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82284500 8.34310257 12.16508968
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.02126320 5.23407057 15.92767349
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65291930 1.97741564 13.03934112
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.01715665 4.18275794 13.72150198
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87589056 4.25141096 12.05058221
7.38561409 0.95345375 8.42687629
6.50365179 0.93826810 15.23130303
4.94423299 1.81539030 7.91366344
3.81219899 1.45804591 15.48490556
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.25127483 7.01490732 13.69603703
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64671599 9.55136609 13.90758546
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75206335 8.83260605 12.16345209
7.55531834 6.06459417 8.42569670
6.61265029 5.55201107 15.06122370
5.06043722 6.64360761 7.82687232
4.18898407 5.71056568 15.89345548
5.55739393 3.32497880 16.14287477
5.24047084 2.53175889 13.57841485
8.05391356 7.54024368 16.35460360
1.20642389 3.55677834 15.75059419
1.81471190 6.32390621 14.87908426
6.16765234 5.30958233 17.71468397
3.88875991 6.36162462 18.65311062
0.99676949 1.09538308 2.51430055
1.93780809 2.90544392 1.70087768
0.92649540 5.96792467 2.56806614
2.03831052 7.68318292 1.66148755
5.76373692 0.82128296 2.53251112
6.70643616 2.57655665 1.67840749
5.76637091 5.69054207 2.53888369
6.75991990 7.42663661 1.66255421
5.99932837 2.18336428 13.05772646
0.75345908 0.12471297 14.49768937
7.49990600 8.33363967 16.27274845
1.46515342 2.61453348 15.80527065
1.33423381 5.93944572 15.63284644
7.13418608 5.29414479 17.81362984
4.82236009 6.11764585 18.78081631
3.84120081 6.40665537 17.67422530
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
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 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 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 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236818E+04 (-0.2386792E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -76386.90670324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18621628
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01777891
eigenvalues EBANDS = -1933.67792972
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.81790088 eV
energy without entropy = 4236.80012197 energy(sigma->0) = 4236.81197457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4668183E+04 (-0.4568070E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -76386.90670324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18621628
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02370457
eigenvalues EBANDS = -6601.86678930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.36503304 eV
energy without entropy = -431.38873760 energy(sigma->0) = -431.37293456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5118861E+03 (-0.5096931E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -76386.90670324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18621628
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01227342
eigenvalues EBANDS = -7113.74142832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.25110321 eV
energy without entropy = -943.26337663 energy(sigma->0) = -943.25519435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1215299E+02 (-0.1210787E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -76386.90670324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18621628
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01218082
eigenvalues EBANDS = -7125.89432502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.40409250 eV
energy without entropy = -955.41627333 energy(sigma->0) = -955.40815278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3993860E+00 (-0.3988715E+00)
number of electron 559.9999724 magnetization
augmentation part 51.8838835 magnetization
Broyden mixing:
rms(total) = 0.81259E+01 rms(broyden)= 0.81203E+01
rms(prec ) = 0.84372E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -76386.90670324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18621628
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01215893
eigenvalues EBANDS = -7126.29368911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.80347849 eV
energy without entropy = -955.81563742 energy(sigma->0) = -955.80753146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079873E+03 (-0.4702042E+02)
number of electron 559.9999772 magnetization
augmentation part 42.2483919 magnetization
Broyden mixing:
rms(total) = 0.37650E+01 rms(broyden)= 0.37627E+01
rms(prec ) = 0.37976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
1.1354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -77688.97327519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.09753240
PAW double counting = 45926.69343902 -45530.05801931
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5776.44325945
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.81619348 eV
energy without entropy = -847.82778930 energy(sigma->0) = -847.82005875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4656511E+00 (-0.1444983E+01)
number of electron 559.9999775 magnetization
augmentation part 41.5673255 magnetization
Broyden mixing:
rms(total) = 0.14615E+01 rms(broyden)= 0.14612E+01
rms(prec ) = 0.14894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -77896.07482613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.27767721
PAW double counting = 65627.15927155 -65230.20321794
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5580.37683615
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.35054237 eV
energy without entropy = -847.36213823 energy(sigma->0) = -847.35440766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3358388E+00 (-0.9650598E-01)
number of electron 559.9999774 magnetization
augmentation part 41.7807157 magnetization
Broyden mixing:
rms(total) = 0.59307E+00 rms(broyden)= 0.59306E+00
rms(prec ) = 0.61034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
1.0864 1.0864 2.4986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -77991.36990296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.23519800
PAW double counting = 75673.37232474 -75276.47637037
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.64334202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01470354 eV
energy without entropy = -847.02629939 energy(sigma->0) = -847.01856882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4776135E-01 (-0.4066060E-01)
number of electron 559.9999774 magnetization
augmentation part 41.7058129 magnetization
Broyden mixing:
rms(total) = 0.85416E-01 rms(broyden)= 0.85369E-01
rms(prec ) = 0.96023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
2.5211 1.0374 1.0374 1.4010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -78113.80480378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13857773
PAW double counting = 83514.66724436 -83118.34543889
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5371.48991069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96694219 eV
energy without entropy = -846.97853805 energy(sigma->0) = -846.97080748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6854788E-02 (-0.7431309E-02)
number of electron 559.9999775 magnetization
augmentation part 41.6622418 magnetization
Broyden mixing:
rms(total) = 0.59894E-01 rms(broyden)= 0.59864E-01
rms(prec ) = 0.68028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3820
2.5538 1.6587 1.0270 1.0270 0.6436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -78136.47377898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69526844
PAW double counting = 83090.93758802 -82694.57950181
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5349.42076174
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97379698 eV
energy without entropy = -846.98539284 energy(sigma->0) = -846.97766226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.7039205E-04 (-0.6818247E-03)
number of electron 559.9999775 magnetization
augmentation part 41.6758910 magnetization
Broyden mixing:
rms(total) = 0.34145E-01 rms(broyden)= 0.34142E-01
rms(prec ) = 0.42880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
2.5061 2.2322 1.0349 1.0349 1.0051 1.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -78146.70515440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79638064
PAW double counting = 82879.88014588 -82483.44131980
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5339.37130879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97386737 eV
energy without entropy = -846.98546323 energy(sigma->0) = -846.97773266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1519966E-02 (-0.6903744E-03)
number of electron 559.9999775 magnetization
augmentation part 41.6760702 magnetization
Broyden mixing:
rms(total) = 0.11907E-01 rms(broyden)= 0.11895E-01
rms(prec ) = 0.20964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5001
2.9464 2.5231 1.1455 1.1455 0.8994 0.9204 0.9204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -78163.05423045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93716124
PAW double counting = 82559.98791773 -82163.48410040
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5323.22952455
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97538734 eV
energy without entropy = -846.98698320 energy(sigma->0) = -846.97925262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3823977E-02 (-0.4551494E-03)
number of electron 559.9999775 magnetization
augmentation part 41.6813171 magnetization
Broyden mixing:
rms(total) = 0.13517E-01 rms(broyden)= 0.13511E-01
rms(prec ) = 0.17592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
3.1237 2.5427 1.1365 1.1365 1.1466 1.1466 0.8957 0.8957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -78175.42343805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00583064
PAW double counting = 82455.64300818 -82059.08888794
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5310.98311324
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97921131 eV
energy without entropy = -846.99080718 energy(sigma->0) = -846.98307660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4505432E-02 (-0.3042286E-03)
number of electron 559.9999775 magnetization
augmentation part 41.6812030 magnetization
Broyden mixing:
rms(total) = 0.93684E-02 rms(broyden)= 0.93600E-02
rms(prec ) = 0.12161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5818
3.4562 2.4791 2.0608 1.1356 1.1356 0.8994 1.0407 1.0145 1.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -78182.58324514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02946410
PAW double counting = 82506.41091023 -82109.85529081
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5303.85294422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98371674 eV
energy without entropy = -846.99531261 energy(sigma->0) = -846.98758203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.4654644E-02 (-0.1105404E-03)
number of electron 559.9999775 magnetization
augmentation part 41.6787142 magnetization
Broyden mixing:
rms(total) = 0.33590E-02 rms(broyden)= 0.33528E-02
rms(prec ) = 0.53687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7044
4.7811 2.7528 2.4942 1.0887 1.0887 1.0725 1.0725 0.9066 0.9066 0.8808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -78190.27947835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06410380
PAW double counting = 82595.47806266 -82198.93088926
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5296.18755934
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98837139 eV
energy without entropy = -846.99996725 energy(sigma->0) = -846.99223668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2468460E-02 (-0.4289466E-04)
number of electron 559.9999775 magnetization
augmentation part 41.6776323 magnetization
Broyden mixing:
rms(total) = 0.36466E-02 rms(broyden)= 0.36453E-02
rms(prec ) = 0.43407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7198
5.3285 2.8290 2.4711 1.0492 1.0492 1.2528 1.0157 1.0157 1.1018 0.9355
0.8688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -78194.64663275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06854322
PAW double counting = 82620.55519770 -82224.01199779
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5291.82333933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99083985 eV
energy without entropy = -847.00243571 energy(sigma->0) = -846.99470514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1111482E-02 (-0.2166041E-04)
number of electron 559.9999775 magnetization
augmentation part 41.6777157 magnetization
Broyden mixing:
rms(total) = 0.25552E-02 rms(broyden)= 0.25534E-02
rms(prec ) = 0.30286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7086
5.6075 2.8214 2.4537 1.4395 1.0106 1.0106 1.1844 1.1844 1.0495 1.0495
0.8459 0.8459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -78195.81154973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06297799
PAW double counting = 82604.22465022 -82207.68214823
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.65327069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99195133 eV
energy without entropy = -847.00354719 energy(sigma->0) = -846.99581662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.7034440E-03 (-0.3161053E-05)
number of electron 559.9999775 magnetization
augmentation part 41.6780073 magnetization
Broyden mixing:
rms(total) = 0.13686E-02 rms(broyden)= 0.13683E-02
rms(prec ) = 0.17490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8516
6.7423 3.1711 2.4966 2.4966 0.9736 0.9736 1.1759 1.1759 0.8773 1.0185
1.0185 0.9752 0.9752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -78196.49321145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05988005
PAW double counting = 82593.29914277 -82196.75692182
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.96893342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99265477 eV
energy without entropy = -847.00425064 energy(sigma->0) = -846.99652006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5553774E-03 (-0.4124293E-05)
number of electron 559.9999775 magnetization
augmentation part 41.6783113 magnetization
Broyden mixing:
rms(total) = 0.67260E-03 rms(broyden)= 0.67174E-03
rms(prec ) = 0.83923E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8552
7.0581 3.4490 2.6197 2.4914 0.9900 0.9900 1.2006 1.2006 1.0201 1.0201
1.0980 1.0980 0.8684 0.8684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -78197.23224230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05773713
PAW double counting = 82587.60617530 -82191.06467780
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.22759157
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99321015 eV
energy without entropy = -847.00480602 energy(sigma->0) = -846.99707544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.1124076E-03 (-0.2918215E-05)
number of electron 559.9999775 magnetization
augmentation part 41.6780410 magnetization
Broyden mixing:
rms(total) = 0.65207E-03 rms(broyden)= 0.65106E-03
rms(prec ) = 0.73067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8243
7.3298 3.6148 2.8273 2.4807 1.2284 1.2284 0.9819 0.9819 1.2459 1.0227
1.0227 0.9061 0.9061 0.7938 0.7938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -78197.41591391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06027651
PAW double counting = 82588.72939707 -82192.18788758
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.04658374
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99332256 eV
energy without entropy = -847.00491842 energy(sigma->0) = -846.99718785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3844807E-04 (-0.3637608E-06)
number of electron 559.9999775 magnetization
augmentation part 41.6781888 magnetization
Broyden mixing:
rms(total) = 0.57862E-03 rms(broyden)= 0.57858E-03
rms(prec ) = 0.62553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8282
7.3686 3.8013 2.8227 2.4509 1.7965 0.9738 0.9738 1.1836 1.1836 1.0511
1.0511 0.8637 0.8816 0.8816 0.9838 0.9838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -78197.47940260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06011976
PAW double counting = 82588.07881929 -82191.53617139
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.98411517
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99336101 eV
energy without entropy = -847.00495687 energy(sigma->0) = -846.99722630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1928039E-04 (-0.2046006E-06)
number of electron 559.9999775 magnetization
augmentation part 41.6782326 magnetization
Broyden mixing:
rms(total) = 0.26914E-03 rms(broyden)= 0.26905E-03
rms(prec ) = 0.30396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9038
7.7440 4.6947 2.9500 2.5014 2.2811 0.9924 0.9924 1.1710 1.1710 1.0038
1.0038 1.0341 1.0341 1.0884 0.9963 0.8532 0.8532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -78197.52696949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06065041
PAW double counting = 82590.56848208 -82194.02531363
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.93761875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99338029 eV
energy without entropy = -847.00497615 energy(sigma->0) = -846.99724558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8327173E-05 (-0.1640186E-06)
number of electron 559.9999775 magnetization
augmentation part 41.6782326 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46284.13862224
-Hartree energ DENC = -78197.59694826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06157402
PAW double counting = 82591.11740811 -82194.57405054
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.86876103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99338861 eV
energy without entropy = -847.00498448 energy(sigma->0) = -846.99725390
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.3483 2 -90.3204 3 -90.2753 4 -89.9524 5 -90.0869
6 -90.2290 7 -90.4494 8 -90.1932 9 -90.2564 10 -90.2349
11 -89.9250 12 -90.4821 13 -90.2163 14 -90.3881 15 -90.4878
16 -90.3028 17 -91.2506 18 -89.9668 19 -90.4389 20 -90.2008
21 -90.5222 22 -90.2689 23 -90.1865 24 -90.7253 25 -89.9463
26 -90.6321 27 -90.1946 28 -91.2371 29 -90.8243 30 -90.7064
31 -90.5462 32 -75.4365 33 -76.3884 34 -76.1657 35 -76.0329
36 -76.4485 37 -76.1520 38 -76.1552 39 -75.9682 40 -76.0643
41 -76.2840 42 -76.0731 43 -75.7349 44 -76.2235 45 -76.3530
46 -76.2267 47 -76.8115 48 -75.4637 49 -75.9959 50 -76.1139
51 -76.2314 52 -76.4159 53 -76.2029 54 -76.1736 55 -76.2295
56 -76.0522 57 -76.3849 58 -76.0533 59 -76.3839 60 -76.1358
61 -76.0848 62 -76.5553 63 -75.4664 64 -76.5517 65 -76.1479
66 -76.9953 67 -76.5022 68 -76.4643 69 -76.1296 70 -76.6672
71 -76.0753 72 -76.4068 73 -76.0601 74 -76.5897 75 -76.3007
76 -76.8391 77 -76.3152 78 -76.4319 79 -75.4897 80 -76.1411
81 -76.0994 82 -76.5737 83 -76.4845 84 -76.2790 85 -76.1753
86 -77.0228 87 -76.0509 88 -76.5710 89 -76.0426 90 -76.5504
91 -76.2002 92 -76.3201 93 -76.2093 94 -76.3945 95 -76.6231
96 -76.6098 97 -76.3865 98 -76.4123 99 -76.0493 100 -76.4310
101 -74.4566 102 -38.9237 103 -40.6547 104 -38.9583 105 -40.6081
106 -38.9383 107 -40.7047 108 -38.9649 109 -40.6842 110 -40.5160
111 -40.3466 112 -40.6368 113 -40.2989 114 -40.1392 115 -40.6647
116 -38.4765 117 -38.4696
E-fermi : -1.0273 XC(G=0): -6.1400 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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279 -2.4250 2.00000
280 -1.1957 1.99993
281 2.5164 -0.00000
282 3.1341 -0.00000
283 3.6245 -0.00000
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286 4.4740 0.00000
287 4.5074 0.00000
288 4.5414 0.00000
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290 4.8292 0.00000
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299 5.4507 0.00000
300 5.5078 0.00000
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303 5.7016 0.00000
304 5.7424 0.00000
305 5.8489 0.00000
306 5.9041 0.00000
307 5.9721 0.00000
308 6.0047 0.00000
309 6.0715 0.00000
310 6.1231 0.00000
311 6.1889 0.00000
312 6.2132 0.00000
313 6.2193 0.00000
314 6.2534 0.00000
315 6.3153 0.00000
316 6.3341 0.00000
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318 6.4052 0.00000
319 6.4423 0.00000
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336 6.9320 0.00000
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339 7.0470 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.215 26.813 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.813 37.422 -0.003 -0.000 -0.002 -0.006 -0.000 -0.003
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-0.001 -0.002 0.000 -0.000 4.284 0.000 -0.000 7.989
-0.004 -0.006 7.990 -0.001 0.000 14.911 -0.001 0.000
-0.000 -0.000 -0.001 7.989 -0.000 -0.001 14.910 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.910
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.197 0.019 0.075 -0.081 -0.009 -0.033
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0.197 -0.115 5.978 0.059 -0.120 -1.968 -0.015 0.046
0.019 -0.014 0.059 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.022 5.975 0.046 -0.009 -1.964
-0.081 0.046 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.009 0.006 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57947.36470 57787.39038-69450.80521 -57.22220 451.70658 -209.81446
Hartree 67852.69577 67481.94437-57136.92527 7.77951 477.96091 -140.04093
E(xc) -2611.09408 -2609.77856 -2611.27792 0.68782 -0.13111 -0.48574
Local ************************118682.44809 61.75248 -950.25357 315.80991
n-local -799.90823 -794.58545 -781.06349 -10.71988 -4.37327 0.79620
augment 335.01272 332.19272 329.81104 0.44046 1.71536 2.03935
Kinetic 10528.02420 10481.43938 10444.25650 4.58492 25.73600 28.96928
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.5290488 -23.8981539 -39.9590716 7.3031035 2.3608944 -2.7263706
in kB -11.9049092 -17.2124454 -28.7801871 5.2599992 1.7004145 -1.9636456
external PRESSURE = -19.2991806 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.488E+01 0.114E+02 0.740E+02 -.437E+01 -.105E+02 -.740E+02 -.471E+00 -.791E+00 -.162E-01 -.505E-04 -.111E-03 -.228E-03
0.235E+01 0.785E+01 0.232E+03 -.251E+01 -.765E+01 -.232E+03 0.767E-01 -.262E+00 -.295E+00 0.834E-05 -.398E-04 0.207E-03
0.451E+02 0.566E+02 -.458E+03 -.449E+02 -.578E+02 0.458E+03 -.156E+00 0.120E+01 0.332E+00 0.613E-04 -.224E-03 0.401E-03
0.243E+01 -.907E+01 0.509E+03 -.275E+01 0.118E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 0.638E-05 -.180E-04 0.125E-03
0.180E+02 -.556E+00 -.763E+02 -.151E+02 0.191E+01 0.770E+02 -.294E+01 -.815E+00 -.125E+01 -.951E-04 -.446E-04 -.414E-03
0.816E+01 0.295E+00 0.376E+03 -.798E+01 -.108E+00 -.376E+03 -.184E+00 -.173E+00 0.302E+00 -.308E-04 -.567E-04 0.426E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.157E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.251E-04 0.567E-04 -.220E-03
-.145E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.256E-05 -.490E-04 -.355E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 0.820E-05 -.445E-04 -.681E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.204E-04 -.182E-04 -.146E-04
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.948E-05 0.639E-04 -.140E-03
-.352E+02 0.365E+02 -.271E+02 0.411E+02 -.391E+02 0.228E+02 -.592E+01 0.268E+01 0.429E+01 0.235E-04 -.524E-04 -.121E-04
0.441E+02 0.549E+02 -.982E+02 -.499E+02 -.596E+02 0.951E+02 0.581E+01 0.466E+01 0.318E+01 -.210E-04 -.936E-04 0.461E-04
0.441E+02 -.786E+02 -.146E+03 -.487E+02 0.854E+02 0.146E+03 0.467E+01 -.688E+01 0.430E+00 -.885E-04 -.390E-04 0.137E-03
-.238E+02 0.753E+02 -.164E+03 0.262E+02 -.832E+02 0.165E+03 -.234E+01 0.781E+01 -.573E+00 0.359E-04 0.170E-05 0.269E-03
0.340E+02 0.277E+01 -.201E+03 -.383E+02 -.589E+01 0.207E+03 0.427E+01 0.313E+01 -.640E+01 0.119E-05 0.277E-04 0.333E-03
-.912E+02 0.820E+00 -.160E+03 0.995E+02 -.804E+00 0.162E+03 -.824E+01 0.499E-01 -.112E+01 -.364E-04 0.444E-04 0.177E-03
-.613E+02 0.320E+01 -.135E+03 0.692E+02 -.533E+01 0.137E+03 -.793E+01 0.210E+01 -.126E+01 -.153E-03 0.438E-04 0.135E-03
0.276E+02 -.296E+02 -.650E+02 -.285E+02 0.301E+02 0.573E+02 0.625E+00 -.426E+00 0.798E+01 -.872E-04 0.550E-04 0.297E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.357E+02 0.999E+02 0.590E-12 0.728E-12 0.176E-11 0.140E+03 0.358E+02 -.999E+02 -.329E-03 0.554E-03 0.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.040660 0.112933 0.015832
3.63426 1.19171 7.19257 -0.080668 -0.055554 -0.100771
2.91914 0.85008 14.23768 -0.008802 -0.013072 -0.009840
0.97123 3.85722 3.50329 -0.010941 -0.026873 -0.043825
0.90298 3.70573 10.83359 -0.060699 0.535463 -0.613811
3.41744 3.59745 5.35298 -0.004968 0.013304 -0.099034
3.35621 3.36125 12.55823 -0.055282 -0.025150 0.036528
1.24822 6.13428 8.94548 -0.105990 -0.189620 0.230265
3.69168 6.06675 7.18110 -0.044403 0.003814 0.024282
3.28837 5.74629 14.50229 -0.012817 -0.057333 -0.030623
1.09875 8.71490 3.43082 -0.001607 -0.013229 -0.058210
0.85291 8.51974 10.85694 0.478941 -0.390216 -0.026016
3.49687 8.47842 5.34982 -0.015402 -0.037663 -0.103204
3.37732 8.14959 12.63435 -0.046455 0.058413 0.042845
6.08082 1.67149 9.05690 0.023846 -0.042621 -0.247800
8.46497 0.94761 7.21716 0.067948 -0.032269 -0.138992
7.93354 1.19981 14.45526 -0.012708 0.012494 0.032423
5.80672 3.57953 3.47663 0.042698 -0.014266 -0.031394
5.83939 4.12208 10.79654 -0.241772 0.871659 -0.197877
8.24510 3.37049 5.37307 0.018024 0.064948 -0.102337
8.17294 3.45699 12.55811 -0.010819 -0.007523 -0.001582
6.15272 6.59847 9.01979 -0.057253 -0.093373 0.088959
8.52731 5.87548 7.14392 0.072044 0.016339 0.007056
8.01754 6.37686 15.20260 -0.043818 -0.039030 -0.031906
5.87792 8.45681 3.45466 0.041270 -0.007679 -0.020513
5.74215 8.99612 10.84903 0.383106 -0.658505 0.568103
8.34349 8.26946 5.30158 -0.000235 0.008500 -0.125718
8.20643 8.35931 12.75432 0.022725 -0.076209 0.010224
9.42545 3.77133 15.24774 -0.008811 -0.010068 0.032445
5.27912 2.06767 15.16596 0.029000 0.046071 -0.011685
5.61416 4.95715 16.21027 -0.050659 0.077189 -0.119137
0.68906 0.15158 2.41805 -0.010982 -0.018748 0.026434
0.78567 0.28331 10.26951 -0.076510 -0.057930 0.072584
2.92915 2.34931 6.28508 0.006061 0.001014 0.045637
2.89765 1.80735 12.90826 -0.017520 0.030013 0.025331
1.49618 2.62137 2.51760 0.004004 0.040056 0.017498
1.51343 2.69829 9.71899 -0.030778 -0.182987 -0.075486
4.06631 4.77389 6.27283 0.022937 -0.068084 -0.001963
3.49402 4.24535 13.93013 0.083271 -0.048938 0.010999
4.52441 3.01355 4.30959 0.028662 -0.022752 0.021234
4.36128 3.65678 11.25752 -0.440411 -0.652932 1.116819
2.16173 4.24702 4.55125 -0.035524 0.019710 0.028411
1.92987 3.96988 12.02513 0.027028 0.017896 -0.003805
2.59657 0.68791 8.34404 0.014451 -0.006366 0.000504
1.44219 0.68738 14.90534 0.019658 -0.001252 0.014474
0.12807 1.41329 7.87155 -0.026429 0.020957 -0.002647
8.71939 2.26483 15.44120 0.022808 -0.010597 -0.019679
0.48642 5.07362 2.56712 -0.004971 -0.018887 0.031345
0.68239 5.13945 10.10047 -0.291392 0.162781 -0.475452
2.99592 7.23511 6.28094 -0.012675 0.046721 -0.000582
3.77542 6.71107 13.26973 -0.003291 -0.013201 -0.053379
1.60715 7.43449 2.49554 0.002849 0.005367 0.028740
1.39514 7.58721 9.65202 -0.062267 0.129437 -0.052794
4.10124 9.67208 6.28252 0.020945 -0.019437 0.035005
3.64753 9.20177 13.84254 -0.007314 0.025825 0.002941
4.63566 7.89038 4.34491 0.010229 0.003856 0.040235
4.27747 8.48321 11.32740 0.215509 -0.043535 -0.089739
2.26703 9.11407 4.49902 -0.012422 0.025358 0.042232
1.82284 8.34310 12.16509 0.005153 0.050631 -0.008189
2.69151 5.62938 8.39388 0.068216 0.017827 -0.066442
0.27148 6.26216 7.65740 -0.017659 0.058894 -0.080433
9.02126 5.23407 15.92767 -0.053381 -0.007843 -0.024736
5.42859 9.62889 2.44543 0.011764 -0.014003 0.018956
5.59987 0.78541 10.34024 0.072712 -0.063638 0.265477
7.95691 1.90265 6.00586 -0.026003 0.017703 0.052262
7.65292 1.97742 13.03934 -0.005215 0.004724 0.000208
6.33020 2.31104 2.53359 -0.014596 0.025913 0.014396
6.41125 3.16724 9.60722 0.083771 -0.051394 0.211996
8.55761 4.33848 6.64003 -0.014044 -0.087120 -0.025580
9.01716 4.18276 13.72150 0.027057 0.007472 -0.009759
9.49345 3.21236 4.35201 0.045255 -0.033678 0.011641
9.21417 3.18482 11.40914 1.090326 -0.324003 -1.748533
6.97112 3.95283 4.55476 -0.038439 0.012413 0.023324
6.87589 4.25141 12.05058 -0.010922 -0.000245 -0.010216
7.38561 0.95345 8.42688 -0.096452 0.026920 0.095333
6.50365 0.93827 15.23130 -0.006485 0.000231 -0.051071
4.94423 1.81539 7.91366 0.083978 0.016277 0.102205
3.81220 1.45805 15.48491 -0.017842 0.007128 -0.036336
5.39188 4.76836 2.47371 -0.006298 -0.005909 -0.001244
5.71996 5.64559 10.25988 -0.202968 0.059569 -0.332430
8.04192 6.78240 5.88734 -0.034447 0.038164 0.011540
8.25127 7.01491 13.69604 0.020330 0.016569 -0.001143
6.37031 7.17392 2.51569 0.011807 0.021486 0.020178
6.31022 8.09821 9.62411 -0.009550 0.138471 -0.028795
8.65981 9.20799 6.59356 0.011877 -0.016155 0.033450
8.64672 9.55137 13.90759 0.012868 0.012626 -0.028190
9.59077 8.13619 4.28109 0.057380 -0.027467 0.028716
9.11864 8.07752 11.38299 -0.608725 0.571822 1.481791
7.07350 8.86620 4.48648 -0.048092 0.039517 0.008744
6.75206 8.83261 12.16345 0.022124 0.011027 0.026162
7.55532 6.06459 8.42570 -0.030085 -0.004972 0.008046
6.61265 5.55201 15.06122 0.022441 0.018000 -0.045890
5.06044 6.64361 7.82687 0.016982 0.024749 -0.033508
4.18898 5.71057 15.89346 0.155301 -0.018465 0.093211
5.55739 3.32498 16.14287 0.057660 -0.000556 -0.059503
5.24047 2.53176 13.57841 -0.004325 -0.079142 0.003112
8.05391 7.54024 16.35460 -0.043241 -0.074232 -0.034740
1.20642 3.55678 15.75059 0.021956 -0.014773 0.006073
1.81471 6.32391 14.87908 -0.069485 -0.014466 -0.017053
6.16765 5.30958 17.71468 0.014458 0.025930 -0.091318
3.88876 6.36162 18.65311 -0.316460 0.237093 -0.030668
0.99677 1.09538 2.51430 0.003690 -0.015042 -0.015163
1.93781 2.90544 1.70088 0.007858 -0.015164 -0.008230
0.92650 5.96792 2.56807 0.010605 0.010875 -0.013615
2.03831 7.68318 1.66149 0.000823 -0.017123 0.000357
5.76374 0.82128 2.53251 0.003425 -0.014517 -0.029542
6.70644 2.57656 1.67841 -0.000054 -0.011600 0.000169
5.76637 5.69054 2.53888 0.013406 0.017596 -0.013418
6.75992 7.42664 1.66255 0.003798 -0.020278 0.001878
5.99933 2.18336 13.05773 -0.010127 0.004335 -0.050126
0.75346 0.12471 14.49769 0.028595 0.004224 -0.002826
7.49991 8.33364 16.27275 -0.019525 -0.044236 -0.053012
1.46515 2.61453 15.80527 0.037888 -0.024636 0.010951
1.33423 5.93945 15.63285 0.042361 0.005708 0.115103
7.13419 5.29414 17.81363 0.068771 0.065819 0.085414
4.82236 6.11765 18.78082 0.038276 -0.035433 0.146332
3.84120 6.40666 17.67423 -0.260570 0.072155 0.315099
-----------------------------------------------------------------------------------
total drift: 0.041958 0.073034 0.019688
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9933886145 eV
energy without entropy= -847.0049844792 energy(sigma->0) = -846.99725390
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.971 0.495 2.089
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.119
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.466 2.027
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.602 0.903 0.442 1.947
29 0.625 0.960 0.476 2.061
30 0.628 0.978 0.494 2.100
31 0.625 0.971 0.491 2.087
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.977 0.006 4.219
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.003 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.238 2.973 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.971 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.988 0.006 4.229
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.947 0.006 4.195
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.994 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.977 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.962 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.981 0.007 4.229
93 1.231 3.007 0.005 4.242
94 1.237 2.973 0.006 4.216
95 1.233 2.993 0.005 4.232
96 1.244 2.985 0.010 4.239
97 1.243 2.956 0.010 4.209
98 1.245 2.960 0.011 4.216
99 1.242 2.965 0.010 4.218
100 1.242 2.966 0.011 4.218
101 1.250 2.938 0.015 4.203
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.151 0.006 0.000 0.158
116 0.156 0.006 0.000 0.162
117 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 108.14 239.35 16.13 363.61
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1053.715
User time (sec): 860.852
System time (sec): 192.863
Elapsed time (sec): 1054.481
Maximum memory used (kb): 942504.
Average memory used (kb): N/A
Minor page faults: 309499
Major page faults: 0
Voluntary context switches: 23338