./iterations/neb0_image03_iter57_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 2025.07.01 15:19:00
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 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64
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 0.345 0.345 0.536- 39 1.64 43 1.64 35 1.65 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 0.336 0.589 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 0.837 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 0.838 0.354 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 0.821 0.656 0.650- 92 1.63 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 0.857 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.575 0.507 0.694- 95 1.63 92 1.63 100 1.64 94 1.66
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 0.300 0.186 0.552- 3 1.64 7 1.65
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 0.435 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 0.149 0.071 0.637- 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 1.68
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 0.388 0.689 0.567- 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 0.375 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 0.188 0.858 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 0.925 0.538 0.680- 29 1.67 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 0.202 0.556- 21 1.64 17 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 0.924 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 0.705 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 0.097 0.650- 17 1.65 30 1.66
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.148 0.661- 30 1.62 3 1.64
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 0.844 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 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.907 0.519- 28 1.64 26 1.67
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.676 0.573 0.646- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.428 0.585 0.679- 31 1.66 10 1.66
95 0.566 0.341 0.690- 30 1.61 31 1.63
96 0.540 0.263 0.581- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.64
98 0.123 0.365 0.673- 113 0.98 29 1.62
99 0.184 0.649 0.634- 114 0.97 10 1.63
100 0.637 0.533 0.759- 115 0.97 31 1.64
101 0.403 0.661 0.792- 116 0.97 117 0.99
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 0.225 0.558- 96 0.98
111 0.079 0.013 0.619- 45 0.98
112 0.769 0.856 0.695- 97 0.97
113 0.150 0.268 0.675- 98 0.98
114 0.129 0.610 0.665- 99 0.97
115 0.736 0.537 0.762- 100 0.97
116 0.492 0.621 0.800- 101 0.97
117 0.396 0.660 0.750- 101 0.99
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
0.300762650 0.086977790 0.608149870
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344675490 0.345431740 0.536188550
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336199540 0.589417900 0.619230770
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346874700 0.836542970 0.539475130
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813650420 0.122695900 0.616910420
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838103930 0.353776660 0.535892940
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.821251080 0.655979900 0.649756350
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841574070 0.856870990 0.544569760
0.966284460 0.387355460 0.650870780
0.541670930 0.212702310 0.648074660
0.575327010 0.507365430 0.694176890
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.299969010 0.185833730 0.551617750
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359251520 0.435439500 0.594868790
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197910470 0.407069950 0.513457930
0.266469850 0.070596270 0.356161400
0.149056320 0.071155420 0.636577040
0.013143400 0.145037230 0.335993460
0.895315640 0.231867790 0.658844690
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387975710 0.689054100 0.566847840
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375443640 0.944273970 0.591043100
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187534910 0.858015010 0.519222840
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925211710 0.538314360 0.679510900
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785314090 0.201652820 0.556201120
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.923584490 0.428886700 0.585740200
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705416670 0.436092630 0.514342600
0.757940430 0.097847130 0.359697430
0.667340510 0.097412800 0.650431900
0.507396410 0.186302410 0.337791170
0.392412060 0.147833460 0.661369240
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.843678230 0.719534330 0.585131960
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886899890 0.979616610 0.593711710
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692935520 0.906752630 0.519225430
0.775356140 0.622372230 0.359647080
0.676245380 0.573145850 0.645917650
0.519321740 0.681792840 0.334086530
0.428487520 0.585113710 0.678992690
0.566289960 0.340645270 0.690390510
0.540359970 0.263367760 0.580910470
0.828372640 0.776558280 0.698234300
0.122697420 0.365202100 0.672691970
0.183834940 0.648881790 0.633853280
0.636641950 0.532915100 0.758664730
0.402819370 0.660607980 0.792469970
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
0.616073190 0.225223280 0.558182120
0.078859040 0.013320930 0.618965240
0.769281770 0.856379720 0.694935690
0.149686090 0.268465310 0.674801510
0.129131910 0.609967300 0.664658850
0.736129810 0.536965480 0.761886900
0.492471670 0.620832030 0.799579320
0.396489100 0.659532440 0.750124150
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
0.30076265 0.08697779 0.60814987
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34467549 0.34543174 0.53618855
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33619954 0.58941790 0.61923077
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34687470 0.83654297 0.53947513
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81365042 0.12269590 0.61691042
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83810393 0.35377666 0.53589294
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82125108 0.65597990 0.64975635
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84157407 0.85687099 0.54456976
0.96628446 0.38735546 0.65087078
0.54167093 0.21270231 0.64807466
0.57532701 0.50736543 0.69417689
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29996901 0.18583373 0.55161775
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35925152 0.43543950 0.59486879
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19791047 0.40706995 0.51345793
0.26646985 0.07059627 0.35616140
0.14905632 0.07115542 0.63657704
0.01314340 0.14503723 0.33599346
0.89531564 0.23186779 0.65884469
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38797571 0.68905410 0.56684784
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37544364 0.94427397 0.59104310
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18753491 0.85801501 0.51922284
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92521171 0.53831436 0.67951090
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78531409 0.20165282 0.55620112
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92358449 0.42888670 0.58574020
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70541667 0.43609263 0.51434260
0.75794043 0.09784713 0.35969743
0.66734051 0.09741280 0.65043190
0.50739641 0.18630241 0.33779117
0.39241206 0.14783346 0.66136924
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84367823 0.71953433 0.58513196
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88689989 0.97961661 0.59371171
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69293552 0.90675263 0.51922543
0.77535614 0.62237223 0.35964708
0.67624538 0.57314585 0.64591765
0.51932174 0.68179284 0.33408653
0.42848752 0.58511371 0.67899269
0.56628996 0.34064527 0.69039051
0.54035997 0.26336776 0.58091047
0.82837264 0.77655828 0.69823430
0.12269742 0.36520210 0.67269197
0.18383494 0.64888179 0.63385328
0.63664195 0.53291510 0.75866473
0.40281937 0.66060798 0.79246997
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
0.61607319 0.22522328 0.55818212
0.07885904 0.01332093 0.61896524
0.76928177 0.85637972 0.69493569
0.14968609 0.26846531 0.67480151
0.12913191 0.60996730 0.66465885
0.73612981 0.53696548 0.76188690
0.49247167 0.62083203 0.79957932
0.39648910 0.65953244 0.75012415
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.93072751 0.84753942 14.24754055
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35862827 3.36599741 12.56165377
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27603590 5.74347663 14.50714033
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.38005808 8.15154239 12.63865071
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92847006 1.19558811 14.45277991
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16675289 3.44731298 12.55472831
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.00253332 6.39207806 15.22228385
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20056704 8.34962513 12.75800607
9.41578499 3.77451556 15.24839236
5.27821488 2.07263937 15.18288575
5.60617049 4.94393111 16.26295404
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92299402 1.81082333 12.92312413
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50066177 4.24306183 13.93639565
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92850295 3.96661986 12.02912808
2.59656749 0.68791265 8.34403531
1.45245248 0.69336118 14.91352319
0.12807350 1.41328918 7.87154726
8.72424210 2.25939394 15.43520257
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.78055947 6.71436365 13.27992980
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.65844297 9.20130773 13.84676861
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82740017 8.36077282 12.16418654
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01555897 5.24550738 15.91936392
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65235179 1.96496961 13.03050186
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.99970282 4.17920925 13.72253397
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87380577 4.24942614 12.04985384
7.38561409 0.95345375 8.42687629
6.50277948 0.94922150 15.23811041
4.94423299 1.81539030 7.91366344
3.82378868 1.44053654 15.49434692
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.22107065 7.01137276 13.70828432
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64223634 9.54569773 13.90928795
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75218545 8.83568779 12.16424722
7.55531834 6.06459417 8.42569670
6.58955138 5.58491657 15.13235201
5.06043722 6.64360761 7.82687232
4.17531951 5.70153523 15.90722346
5.51811058 3.31935652 16.17424794
5.26544046 2.56633973 13.60938460
8.07192808 7.56703238 16.35800975
1.19560292 3.55864613 15.75961221
1.79134648 6.32291180 14.84971181
6.20364289 5.19289527 17.77375452
3.92520084 6.43717555 18.56573287
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
6.00321431 2.19464771 13.07691209
0.76842772 0.12980340 14.50091957
7.49612774 8.34483803 16.28073097
1.45858916 2.61601189 15.80903384
1.25830265 5.94371656 15.57141485
7.17308443 5.23236347 17.84924249
4.79880154 6.04958597 18.73228844
3.86351667 6.42669515 17.57366855
--------------------------------------------------------------------------------------------------------
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 426150. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12084. 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 1350
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) : 0.4236286E+04 (-0.2386758E+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 = 46123.39903892
-Hartree energ DENC = -76226.62068850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16575375
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01615881
eigenvalues EBANDS = -1933.73375406
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.28642532 eV
energy without entropy = 4236.27026651 energy(sigma->0) = 4236.28103905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4666438E+04 (-0.4566719E+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 = 46123.39903892
-Hartree energ DENC = -76226.62068850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16575375
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02458852
eigenvalues EBANDS = -6600.17994462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.15133553 eV
energy without entropy = -430.17592405 energy(sigma->0) = -430.15953170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129555E+03 (-0.5107468E+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 = 46123.39903892
-Hartree energ DENC = -76226.62068850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16575375
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01185231
eigenvalues EBANDS = -7113.12270792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.10683504 eV
energy without entropy = -943.11868736 energy(sigma->0) = -943.11078581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1223124E+02 (-0.1218553E+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 = 46123.39903892
-Hartree energ DENC = -76226.62068850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16575375
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01180431
eigenvalues EBANDS = -7125.35390280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.33807791 eV
energy without entropy = -955.34988223 energy(sigma->0) = -955.34201269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4024253E+00 (-0.4018986E+00)
number of electron 559.9999889 magnetization
augmentation part 51.8905005 magnetization
Broyden mixing:
rms(total) = 0.81270E+01 rms(broyden)= 0.81214E+01
rms(prec ) = 0.84384E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46123.39903892
-Hartree energ DENC = -76226.62068850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16575375
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01179576
eigenvalues EBANDS = -7125.75631957
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.74050324 eV
energy without entropy = -955.75229900 energy(sigma->0) = -955.74443516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080575E+03 (-0.4704101E+02)
number of electron 559.9999912 magnetization
augmentation part 42.2536632 magnetization
Broyden mixing:
rms(total) = 0.37647E+01 rms(broyden)= 0.37624E+01
rms(prec ) = 0.37974E+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 = 46123.39903892
-Hartree energ DENC = -77528.54378091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.09365672
PAW double counting = 45928.19216662 -45531.56735235
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5775.98548356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.68298775 eV
energy without entropy = -847.69458357 energy(sigma->0) = -847.68685303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4636343E+00 (-0.1447114E+01)
number of electron 559.9999914 magnetization
augmentation part 41.5715196 magnetization
Broyden mixing:
rms(total) = 0.14613E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.14892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46123.39903892
-Hartree energ DENC = -77735.19092642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.26843337
PAW double counting = 65628.52204826 -65231.58177980
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5580.36493465
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21935347 eV
energy without entropy = -847.23094933 energy(sigma->0) = -847.22321876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3343624E+00 (-0.9668713E-01)
number of electron 559.9999913 magnetization
augmentation part 41.7854016 magnetization
Broyden mixing:
rms(total) = 0.59336E+00 rms(broyden)= 0.59334E+00
rms(prec ) = 0.61060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5562
1.0861 1.0861 2.4964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46123.39903892
-Hartree energ DENC = -77830.09833501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.21889841
PAW double counting = 75669.77346597 -75272.89270764
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5489.01411855
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88499105 eV
energy without entropy = -846.89658691 energy(sigma->0) = -846.88885634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4576188E-01 (-0.4076894E-01)
number of electron 559.9999914 magnetization
augmentation part 41.7107584 magnetization
Broyden mixing:
rms(total) = 0.85496E-01 rms(broyden)= 0.85450E-01
rms(prec ) = 0.96077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
2.5221 1.0370 1.0370 1.3989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46123.39903892
-Hartree energ DENC = -77951.91741072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10701478
PAW double counting = 83504.94672191 -83108.64470113
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5372.45865978
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83922917 eV
energy without entropy = -846.85082503 energy(sigma->0) = -846.84309445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6826771E-02 (-0.7492801E-02)
number of electron 559.9999914 magnetization
augmentation part 41.6671835 magnetization
Broyden mixing:
rms(total) = 0.60219E-01 rms(broyden)= 0.60189E-01
rms(prec ) = 0.68311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3762
2.5538 1.6337 1.0239 1.0239 0.6456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46123.39903892
-Hartree energ DENC = -77974.62989821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67499346
PAW double counting = 83095.99518600 -82699.65851510
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5350.35562786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84605594 eV
energy without entropy = -846.85765180 energy(sigma->0) = -846.84992122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6377941E-04 (-0.6713196E-03)
number of electron 559.9999914 magnetization
augmentation part 41.6807467 magnetization
Broyden mixing:
rms(total) = 0.34822E-01 rms(broyden)= 0.34819E-01
rms(prec ) = 0.43505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.5055 2.2246 1.0353 1.0353 1.0099 1.0099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46123.39903892
-Hartree energ DENC = -77984.48001135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77070118
PAW double counting = 82891.16204109 -82494.74628671
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5340.68024214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84599216 eV
energy without entropy = -846.85758802 energy(sigma->0) = -846.84985745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1430934E-02 (-0.7096857E-03)
number of electron 559.9999914 magnetization
augmentation part 41.6808506 magnetization
Broyden mixing:
rms(total) = 0.11990E-01 rms(broyden)= 0.11978E-01
rms(prec ) = 0.21053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
2.9330 2.5232 1.1428 1.1428 0.9053 0.9171 0.9171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46123.39903892
-Hartree energ DENC = -78000.95956873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91435767
PAW double counting = 82559.90316133 -82163.42087623
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5324.41230291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84742309 eV
energy without entropy = -846.85901896 energy(sigma->0) = -846.85128838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3674227E-02 (-0.4560039E-03)
number of electron 559.9999914 magnetization
augmentation part 41.6860773 magnetization
Broyden mixing:
rms(total) = 0.13649E-01 rms(broyden)= 0.13643E-01
rms(prec ) = 0.17761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4986
3.1221 2.5429 1.1179 1.1179 1.1474 1.1474 0.8966 0.8966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46123.39903892
-Hartree energ DENC = -78013.11615676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98222102
PAW double counting = 82454.24104895 -82057.70835373
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5312.37766257
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85109732 eV
energy without entropy = -846.86269318 energy(sigma->0) = -846.85496261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4376390E-02 (-0.2995591E-03)
number of electron 559.9999914 magnetization
augmentation part 41.6861055 magnetization
Broyden mixing:
rms(total) = 0.96158E-02 rms(broyden)= 0.96075E-02
rms(prec ) = 0.12435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5684
3.3971 2.4840 2.0151 1.1233 1.1233 1.0401 0.9097 1.0115 1.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46123.39903892
-Hartree energ DENC = -78020.16361098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00599809
PAW double counting = 82500.41900016 -82103.88387401
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5305.36079273
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85547371 eV
energy without entropy = -846.86706957 energy(sigma->0) = -846.85933900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4659159E-02 (-0.1079170E-03)
number of electron 559.9999914 magnetization
augmentation part 41.6835118 magnetization
Broyden mixing:
rms(total) = 0.33748E-02 rms(broyden)= 0.33687E-02
rms(prec ) = 0.54942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6996
4.7523 2.7454 2.5034 1.0920 1.0920 1.0675 1.0675 0.9084 0.9084 0.8589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46123.39903892
-Hartree energ DENC = -78027.72300384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04005689
PAW double counting = 82591.80988417 -82195.28380405
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5297.83107181
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86013287 eV
energy without entropy = -846.87172873 energy(sigma->0) = -846.86399816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2640981E-02 (-0.4784155E-04)
number of electron 559.9999914 magnetization
augmentation part 41.6824158 magnetization
Broyden mixing:
rms(total) = 0.38116E-02 rms(broyden)= 0.38101E-02
rms(prec ) = 0.44870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7146
5.3122 2.8314 2.4712 1.0455 1.0455 1.2321 1.0061 1.0061 1.1131 0.8611
0.9360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46123.39903892
-Hartree energ DENC = -78032.42721567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04631392
PAW double counting = 82619.97469784 -82223.45270359
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5293.13167212
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86277385 eV
energy without entropy = -846.87436971 energy(sigma->0) = -846.86663914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1072773E-02 (-0.2253024E-04)
number of electron 559.9999914 magnetization
augmentation part 41.6824056 magnetization
Broyden mixing:
rms(total) = 0.25826E-02 rms(broyden)= 0.25807E-02
rms(prec ) = 0.30583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6890
5.5689 2.8126 2.4626 1.3512 1.0222 1.0222 1.1430 1.1430 1.0454 1.0454
0.8259 0.8259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46123.39903892
-Hartree energ DENC = -78033.55248812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04068840
PAW double counting = 82602.93434660 -82206.41323236
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5292.00096692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86384662 eV
energy without entropy = -846.87544249 energy(sigma->0) = -846.86771191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.6619176E-03 (-0.3210237E-05)
number of electron 559.9999914 magnetization
augmentation part 41.6827445 magnetization
Broyden mixing:
rms(total) = 0.14215E-02 rms(broyden)= 0.14212E-02
rms(prec ) = 0.18206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8372
6.6748 3.1092 2.4821 2.4821 0.9696 0.9696 1.1738 1.1738 0.8651 0.9803
0.9803 1.0114 1.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46123.39903892
-Hartree energ DENC = -78034.19658249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03748604
PAW double counting = 82592.38291246 -82195.86196393
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5291.35416639
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86450854 eV
energy without entropy = -846.87610440 energy(sigma->0) = -846.86837383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.6091100E-03 (-0.4036859E-05)
number of electron 559.9999914 magnetization
augmentation part 41.6830769 magnetization
Broyden mixing:
rms(total) = 0.71443E-03 rms(broyden)= 0.71370E-03
rms(prec ) = 0.88688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8448
7.0309 3.3967 2.5921 2.4767 0.9878 0.9878 1.1851 1.1851 1.0251 1.0251
1.1035 1.1035 0.8642 0.8642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46123.39903892
-Hartree energ DENC = -78034.96249088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03450047
PAW double counting = 82585.16733749 -82188.64719908
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.58507142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86511765 eV
energy without entropy = -846.87671351 energy(sigma->0) = -846.86898294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.1189676E-03 (-0.3308392E-05)
number of electron 559.9999914 magnetization
augmentation part 41.6828609 magnetization
Broyden mixing:
rms(total) = 0.65055E-03 rms(broyden)= 0.64936E-03
rms(prec ) = 0.73457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8111
7.3026 3.5789 2.7934 2.4822 0.9819 0.9819 1.2188 1.2188 1.2185 0.9328
0.9328 1.0582 0.9325 0.8607 0.6727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46123.39903892
-Hartree energ DENC = -78035.16738693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03703815
PAW double counting = 82586.77586814 -82190.25583887
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.38272287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86523662 eV
energy without entropy = -846.87683248 energy(sigma->0) = -846.86910191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4221593E-04 (-0.3411050E-06)
number of electron 559.9999914 magnetization
augmentation part 41.6829734 magnetization
Broyden mixing:
rms(total) = 0.57878E-03 rms(broyden)= 0.57874E-03
rms(prec ) = 0.62830E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8158
7.3713 3.7651 2.8109 2.4531 1.6992 0.9692 0.9692 1.1957 1.1957 0.9678
0.9678 1.0495 1.0495 0.8543 0.8673 0.8673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46123.39903892
-Hartree energ DENC = -78035.23285298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03712484
PAW double counting = 82585.75631152 -82189.23525027
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.31841772
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86527883 eV
energy without entropy = -846.87687470 energy(sigma->0) = -846.86914412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2158847E-04 (-0.2068393E-06)
number of electron 559.9999914 magnetization
augmentation part 41.6830048 magnetization
Broyden mixing:
rms(total) = 0.27368E-03 rms(broyden)= 0.27358E-03
rms(prec ) = 0.30991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8907
7.7432 4.6130 2.9392 2.4936 2.2602 0.9857 0.9857 1.1448 1.1448 0.9913
0.9913 1.1090 1.0230 1.0230 0.9953 0.8494 0.8494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46123.39903892
-Hartree energ DENC = -78035.28491792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03769108
PAW double counting = 82588.06604456 -82191.54439036
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.26753356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86530042 eV
energy without entropy = -846.87689629 energy(sigma->0) = -846.86916571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9838259E-05 (-0.1641134E-06)
number of electron 559.9999914 magnetization
augmentation part 41.6830048 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46123.39903892
-Hartree energ DENC = -78035.35243574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03856954
PAW double counting = 82588.84560820 -82192.32364510
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.20121294
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86531026 eV
energy without entropy = -846.87690613 energy(sigma->0) = -846.86917555
--------------------------------------------------------------------------------------------------------
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 -90.3510 2 -90.3242 3 -90.2559 4 -89.9573 5 -90.1092
6 -90.2341 7 -90.4523 8 -90.2057 9 -90.2633 10 -90.2784
11 -89.9294 12 -90.4859 13 -90.2211 14 -90.3924 15 -90.4896
16 -90.3064 17 -91.2388 18 -89.9711 19 -90.4415 20 -90.2057
21 -90.5202 22 -90.2749 23 -90.1934 24 -90.7246 25 -89.9499
26 -90.6270 27 -90.1992 28 -91.2530 29 -90.8556 30 -90.6396
31 -90.6104 32 -75.4404 33 -76.3810 34 -76.1704 35 -76.0428
36 -76.4534 37 -76.1626 38 -76.1610 39 -75.9645 40 -76.0690
41 -76.3003 42 -76.0782 43 -75.7654 44 -76.2268 45 -76.3624
46 -76.2298 47 -76.7928 48 -75.4687 49 -76.0147 50 -76.1198
51 -76.2155 52 -76.4204 53 -76.2166 54 -76.1779 55 -76.2233
56 -76.0565 57 -76.3742 58 -76.0579 59 -76.3816 60 -76.1454
61 -76.0941 62 -76.6089 63 -75.4695 64 -76.5482 65 -76.1522
66 -76.9890 67 -76.5058 68 -76.4691 69 -76.1355 70 -76.6621
71 -76.0801 72 -76.4139 73 -76.0648 74 -76.6007 75 -76.3033
76 -76.8285 77 -76.3184 78 -76.4138 79 -75.4940 80 -76.1486
81 -76.1051 82 -76.6127 83 -76.4877 84 -76.2823 85 -76.1797
86 -76.9872 87 -76.0554 88 -76.5797 89 -76.0468 90 -76.5422
91 -76.2070 92 -76.3578 93 -76.2153 94 -76.3706 95 -76.6050
96 -76.5624 97 -76.3939 98 -76.4090 99 -76.0629 100 -76.4378
101 -74.4040 102 -38.9278 103 -40.6599 104 -38.9632 105 -40.6127
106 -38.9415 107 -40.7080 108 -38.9690 109 -40.6867 110 -40.5107
111 -40.3595 112 -40.6464 113 -40.2769 114 -40.1311 115 -40.6733
116 -38.5072 117 -38.2840
E-fermi : -0.9969 XC(G=0): -6.1406 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.1653 1.99998
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282 3.1294 -0.00000
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305 5.8512 0.00000
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307 5.9396 0.00000
308 6.0125 0.00000
309 6.0791 0.00000
310 6.1151 0.00000
311 6.1860 0.00000
312 6.2104 0.00000
313 6.2269 0.00000
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315 6.3060 0.00000
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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 26.814 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.814 37.422 -0.003 -0.000 -0.002 -0.005 -0.000 -0.003
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-0.000 -0.000 -0.000 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 0.198 0.019 0.075 -0.081 -0.009 -0.033
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0.198 -0.116 5.978 0.059 -0.120 -1.968 -0.015 0.046
0.019 -0.013 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 0.668 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 57738.44413 57656.50424-69271.73781 -70.25972 434.32255 -187.71291
Hartree 67656.19468 67340.81445-56961.53412 -0.17015 467.80272 -121.64746
E(xc) -2611.08839 -2609.72001 -2611.23886 0.64032 -0.10376 -0.47978
Local ************************118326.83209 80.75592 -922.03629 274.79051
n-local -800.35376 -794.55787 -781.18294 -10.52152 -4.98376 0.79441
augment 335.18336 332.08963 329.94084 0.57909 1.74719 2.05395
Kinetic 10529.10680 10479.45411 10444.59669 6.81635 26.65842 29.15928
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1032483 -23.2102478 -40.7269155 7.8402879 3.4070653 -3.0419980
in kB -12.3184715 -16.7169869 -29.3332203 5.6469018 2.4539103 -2.1909736
external PRESSURE = -19.4562262 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
-----------------------------------------------------------------------------------------------
0.474E+01 0.112E+02 0.735E+02 -.424E+01 -.103E+02 -.735E+02 -.465E+00 -.770E+00 -.190E-01 -.489E-04 -.107E-03 -.268E-03
0.239E+01 0.782E+01 0.231E+03 -.255E+01 -.761E+01 -.231E+03 0.774E-01 -.262E+00 -.297E+00 0.135E-04 -.248E-04 0.196E-03
0.471E+02 0.567E+02 -.456E+03 -.468E+02 -.578E+02 0.456E+03 -.382E+00 0.113E+01 0.383E-01 0.853E-04 -.232E-03 0.419E-03
0.241E+01 -.909E+01 0.508E+03 -.273E+01 0.118E+02 -.510E+03 0.315E+00 -.271E+01 0.147E+01 -.436E-04 -.382E-04 0.163E-03
0.172E+02 -.851E+00 -.770E+02 -.144E+02 0.215E+01 0.776E+02 -.285E+01 -.773E+00 -.116E+01 -.743E-04 -.989E-05 -.417E-03
0.818E+01 0.281E+00 0.375E+03 -.800E+01 -.974E-01 -.376E+03 -.184E+00 -.172E+00 0.302E+00 -.205E-04 -.665E-04 0.470E-03
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0.283E+02 -.659E+02 -.455E+03 -.305E+02 0.648E+02 0.454E+03 0.224E+01 0.105E+01 0.137E+01 -.406E-06 0.283E-03 0.648E-03
0.321E+01 -.145E+02 0.509E+03 -.344E+01 0.172E+02 -.511E+03 0.227E+00 -.262E+01 0.162E+01 -.655E-04 0.212E-03 0.365E-04
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0.665E+01 -.218E+01 0.374E+03 -.659E+01 0.217E+01 -.374E+03 -.724E-01 -.226E-01 0.388E+00 -.346E-04 0.731E-04 0.458E-03
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0.778E+02 0.875E+02 -.861E+03 -.810E+02 -.709E+02 0.891E+03 0.320E+01 -.166E+02 -.303E+02 0.275E-03 -.445E-03 0.631E-03
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0.900E+02 -.466E+02 0.892E+03 -.116E+03 0.422E+02 -.913E+03 0.262E+02 0.445E+01 0.205E+02 0.177E-03 -.362E-03 0.673E-04
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0.684E+02 -.481E+02 0.909E+03 -.898E+02 0.414E+02 -.934E+03 0.214E+02 0.665E+01 0.249E+02 0.774E-04 -.238E-03 -.156E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.226E-04 0.660E-04 -.222E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.570E-05 -.506E-04 -.310E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.202E-04 -.460E-04 -.743E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.215E-04 -.317E-04 -.463E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.224E-04 0.742E-04 -.152E-03
-.336E+02 0.377E+02 -.266E+02 0.394E+02 -.406E+02 0.221E+02 -.578E+01 0.287E+01 0.442E+01 0.407E-04 -.637E-04 -.238E-04
0.445E+02 0.550E+02 -.972E+02 -.504E+02 -.597E+02 0.940E+02 0.579E+01 0.468E+01 0.323E+01 -.168E-04 -.105E-03 0.376E-04
0.458E+02 -.772E+02 -.147E+03 -.507E+02 0.839E+02 0.146E+03 0.486E+01 -.676E+01 0.396E+00 -.103E-03 -.345E-04 0.146E-03
-.241E+02 0.749E+02 -.163E+03 0.264E+02 -.827E+02 0.164E+03 -.236E+01 0.777E+01 -.529E+00 0.460E-04 0.131E-04 0.263E-03
0.357E+02 0.187E+01 -.196E+03 -.403E+02 -.492E+01 0.202E+03 0.468E+01 0.305E+01 -.609E+01 0.109E-04 0.406E-04 0.307E-03
-.919E+02 -.309E+01 -.158E+03 0.100E+03 0.356E+01 0.159E+03 -.821E+01 -.374E+00 -.923E+00 -.696E-04 0.525E-04 0.186E-03
-.555E+02 0.151E+02 -.140E+03 0.633E+02 -.185E+02 0.142E+03 -.752E+01 0.332E+01 -.166E+01 -.134E-03 0.505E-04 0.157E-03
0.283E+02 -.280E+02 -.705E+02 -.291E+02 0.281E+02 0.638E+02 0.738E+00 -.333E-01 0.760E+01 -.815E-04 0.723E-04 0.314E-03
-----------------------------------------------------------------------------------------------
-.133E+03 -.316E+02 0.100E+03 0.249E-13 0.373E-12 0.223E-11 0.133E+03 0.317E+02 -.100E+03 -.561E-03 0.111E-02 0.234E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.033596 0.094779 0.022205
3.63426 1.19171 7.19257 -0.079654 -0.056168 -0.098625
2.93073 0.84754 14.24754 -0.021713 -0.014413 -0.057436
0.97123 3.85722 3.50329 -0.011138 -0.027217 -0.043707
0.90298 3.70573 10.83359 -0.058533 0.523661 -0.581488
3.41744 3.59745 5.35298 -0.004727 0.011743 -0.099626
3.35863 3.36600 12.56165 -0.063919 -0.025958 0.044882
1.24822 6.13428 8.94548 -0.102651 -0.186654 0.218276
3.69168 6.06675 7.18110 -0.041179 0.005134 0.020572
3.27604 5.74348 14.50714 0.075651 -0.035186 0.034769
1.09875 8.71490 3.43082 -0.001723 -0.012535 -0.058696
0.85291 8.51974 10.85694 0.498820 -0.336365 0.003344
3.49687 8.47842 5.34982 -0.014393 -0.036081 -0.103977
3.38006 8.15154 12.63865 -0.032903 0.042017 0.018062
6.08082 1.67149 9.05690 0.021856 -0.050781 -0.241612
8.46497 0.94761 7.21716 0.067972 -0.031828 -0.136153
7.92847 1.19559 14.45278 0.075673 0.012038 0.040557
5.80672 3.57953 3.47663 0.043274 -0.015013 -0.032103
5.83939 4.12208 10.79654 -0.266395 0.866702 -0.239298
8.24510 3.37049 5.37307 0.017548 0.063218 -0.103096
8.16675 3.44731 12.55473 0.038237 0.023685 0.018006
6.15272 6.59847 9.01979 -0.058186 -0.087890 0.088861
8.52731 5.87548 7.14392 0.068351 0.015744 0.004124
8.00253 6.39208 15.22228 -0.018090 -0.047545 -0.019041
5.87792 8.45681 3.45466 0.041657 -0.007314 -0.022179
5.74215 8.99612 10.84903 0.384073 -0.651052 0.587682
8.34349 8.26946 5.30158 -0.000416 0.010260 -0.126396
8.20057 8.34963 12.75801 0.058479 0.074029 -0.033957
9.41578 3.77452 15.24839 0.031399 -0.088253 -0.009328
5.27821 2.07264 15.18289 0.051327 0.012026 -0.040558
5.60617 4.94393 16.26295 -0.253130 0.147413 -0.246131
0.68906 0.15158 2.41805 -0.010569 -0.018796 0.027278
0.78567 0.28331 10.26951 -0.088474 -0.043428 0.045748
2.92915 2.34931 6.28508 0.005926 0.002020 0.045541
2.92299 1.81082 12.92312 -0.044098 0.009894 -0.039228
1.49618 2.62137 2.51760 0.004317 0.040390 0.017803
1.51343 2.69829 9.71899 -0.026828 -0.167881 -0.064697
4.06631 4.77389 6.27283 0.022661 -0.067150 -0.000381
3.50066 4.24306 13.93640 -0.023368 0.071423 0.002766
4.52441 3.01355 4.30959 0.028406 -0.022453 0.022004
4.36128 3.65678 11.25752 -0.460160 -0.660437 1.162144
2.16173 4.24702 4.55125 -0.035260 0.020013 0.029018
1.92850 3.96662 12.02913 0.027465 -0.002859 -0.010559
2.59657 0.68791 8.34404 0.015332 -0.004535 -0.000801
1.45245 0.69336 14.91352 0.007575 -0.021469 -0.013115
0.12807 1.41329 7.87155 -0.026021 0.023798 -0.004620
8.72424 2.25939 15.43520 -0.034393 0.012510 -0.023502
0.48642 5.07362 2.56712 -0.004543 -0.018984 0.031503
0.68239 5.13945 10.10047 -0.280097 0.153499 -0.456538
2.99592 7.23511 6.28094 -0.013032 0.045219 0.001294
3.78056 6.71436 13.27993 -0.078739 -0.057995 -0.013245
1.60715 7.43449 2.49554 0.003128 0.004910 0.029086
1.39514 7.58721 9.65202 -0.060029 0.122883 -0.034414
4.10124 9.67208 6.28252 0.020894 -0.020071 0.034920
3.65844 9.20131 13.84677 -0.042491 0.004568 -0.020385
4.63566 7.89038 4.34491 0.009705 0.003484 0.041455
4.27747 8.48321 11.32740 0.212405 -0.066138 -0.056902
2.26703 9.11407 4.49902 -0.012191 0.025026 0.042905
1.82740 8.36077 12.16419 0.017061 -0.018666 0.026554
2.69151 5.62938 8.39388 0.064902 0.017187 -0.062112
0.27148 6.26216 7.65740 -0.014439 0.058458 -0.075377
9.01556 5.24551 15.91936 0.050359 -0.093554 0.029059
5.42859 9.62889 2.44543 0.011821 -0.014146 0.020294
5.59987 0.78541 10.34024 0.071708 -0.059164 0.256931
7.95691 1.90265 6.00586 -0.025836 0.018520 0.051757
7.65235 1.96497 13.03050 -0.004290 0.010000 0.000881
6.33020 2.31104 2.53359 -0.014613 0.026527 0.015290
6.41125 3.16724 9.60722 0.081889 -0.049368 0.210011
8.55761 4.33848 6.64003 -0.013166 -0.085676 -0.023887
8.99970 4.17921 13.72253 0.038959 0.013931 0.016573
9.49345 3.21236 4.35201 0.045586 -0.033350 0.012122
9.21417 3.18482 11.40914 1.096455 -0.318071 -1.744903
6.97112 3.95283 4.55476 -0.037947 0.012727 0.024285
6.87381 4.24943 12.04985 0.011041 -0.003013 0.006251
7.38561 0.95345 8.42688 -0.095160 0.027612 0.093481
6.50278 0.94922 15.23811 0.086248 -0.117708 -0.023895
4.94423 1.81539 7.91366 0.083126 0.017537 0.100651
3.82379 1.44054 15.49435 -0.090020 0.027157 0.032627
5.39188 4.76836 2.47371 -0.006515 -0.006093 -0.000748
5.71996 5.64559 10.25988 -0.202722 0.058902 -0.330461
8.04192 6.78240 5.88734 -0.033731 0.037004 0.013325
8.22107 7.01137 13.70828 0.054049 0.017358 -0.114956
6.37031 7.17392 2.51569 0.011748 0.021361 0.021294
6.31022 8.09821 9.62411 -0.005106 0.133287 -0.029636
8.65981 9.20799 6.59356 0.012271 -0.017086 0.033364
8.64224 9.54570 13.90929 0.011035 -0.014232 -0.026103
9.59077 8.13619 4.28109 0.057496 -0.027882 0.029434
9.11864 8.07752 11.38299 -0.666867 0.501037 1.609260
7.07350 8.86620 4.48648 -0.047467 0.039199 0.009790
6.75219 8.83569 12.16425 -0.008847 -0.023599 -0.011746
7.55532 6.06459 8.42570 -0.028666 -0.005825 0.008753
6.58955 5.58492 15.13235 0.086266 -0.046385 -0.193213
5.06044 6.64361 7.82687 0.016356 0.023571 -0.033104
4.17532 5.70154 15.90722 0.251479 -0.111330 0.142620
5.51811 3.31936 16.17425 0.128650 -0.013597 -0.064329
5.26544 2.56634 13.60938 -0.080158 -0.043501 -0.127777
8.07193 7.56703 16.35801 -0.044408 -0.075918 0.011567
1.19560 3.55865 15.75961 0.003348 0.001918 -0.012628
1.79135 6.32291 14.84971 0.066577 -0.042560 -0.017568
6.20364 5.19290 17.77375 -0.142035 0.208758 -0.061237
3.92520 6.43718 18.56573 -0.565352 0.320033 -0.427227
0.99677 1.09538 2.51430 0.003699 -0.015497 -0.014977
1.93781 2.90544 1.70088 0.007910 -0.015506 -0.007626
0.92650 5.96792 2.56807 0.010674 0.011146 -0.013243
2.03831 7.68318 1.66149 0.000920 -0.016699 0.000763
5.76374 0.82128 2.53251 0.003584 -0.014823 -0.029518
6.70644 2.57656 1.67841 0.000202 -0.011882 0.000092
5.76637 5.69054 2.53888 0.013848 0.018132 -0.013262
6.75992 7.42664 1.66255 0.003958 -0.020135 0.001418
6.00321 2.19465 13.07691 0.006157 -0.028937 -0.041602
0.76843 0.12980 14.50092 -0.015831 -0.004993 0.003082
7.49613 8.34484 16.28073 -0.024718 -0.001820 -0.022642
1.45859 2.61601 15.80903 -0.002683 0.019234 -0.002650
1.25830 5.94372 15.57141 0.131172 -0.001425 0.116478
7.17308 5.23236 17.84924 -0.037543 0.095078 0.033563
4.79880 6.04959 18.73229 0.189551 -0.026028 0.089794
3.86352 6.42670 17.57367 -0.118669 0.083163 0.902057
-----------------------------------------------------------------------------------
total drift: 0.024208 0.074306 -0.014182
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8653102591 eV
energy without entropy= -846.8769061252 energy(sigma->0) = -846.86917555
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.988 0.505 2.125
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.473 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.962 0.487 2.069
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.622 0.980 0.512 2.114
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.948 0.472 2.040
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.942
29 0.624 0.957 0.474 2.055
30 0.630 0.987 0.503 2.120
31 0.623 0.966 0.487 2.076
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 4.228
35 1.236 2.979 0.006 4.221
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 1.236 3.001 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 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.200
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 2.985 0.006 4.226
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 2.998 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.232 2.990 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.196
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 2.993 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 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.957 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.244 2.973 0.008 4.225
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 2.978 0.005 4.212
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 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.960 0.006 4.204
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 1.240 2.987 0.006 4.234
93 1.231 3.007 0.005 4.242
94 1.236 2.969 0.006 4.210
95 1.234 2.998 0.005 4.237
96 1.244 2.987 0.010 4.241
97 1.243 2.957 0.011 4.210
98 1.245 2.958 0.011 4.214
99 1.241 2.964 0.010 4.216
100 1.240 2.965 0.010 4.216
101 1.248 2.936 0.015 4.199
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 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
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 0.156
115 0.151 0.006 0.000 0.157
116 0.157 0.006 0.000 0.163
117 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 108.12 239.35 16.13 363.60
total amount of memory used by VASP MPI-rank0 426150. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12084. 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): 1058.286
User time (sec): 872.001
System time (sec): 186.285
Elapsed time (sec): 1059.507
Maximum memory used (kb): 941184.
Average memory used (kb): N/A
Minor page faults: 296377
Major page faults: 0
Voluntary context switches: 23428