iterations/neb0_image03_iter79_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 03:14:13
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 0.299 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 0.338 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 0.346 0.836 0.539- 51 1.62 57 1.62 55 1.62 59 1.63
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- 82 1.64 90 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 1.68
30 0.542 0.212 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.577 0.509 0.692- 92 1.63 95 1.64 100 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 0.186 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 0.435 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 0.408 0.513- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.148 0.070 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 1.68
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 0.387 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 1.63 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 0.926 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 0.888 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 0.569 0.642- 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 0.571 0.341 0.689- 30 1.62 31 1.64
96 0.537 0.259 0.579- 110 0.98 30 1.65
97 0.826 0.773 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 0.547 0.756- 115 0.97 31 1.64
101 0.398 0.651 0.797- 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 0.615 0.224 0.557- 96 0.98
111 0.077 0.013 0.619- 45 0.98
112 0.770 0.855 0.694- 97 0.97
113 0.151 0.268 0.675- 98 0.98
114 0.138 0.610 0.668- 99 0.97
115 0.732 0.545 0.760- 100 0.97
116 0.494 0.629 0.802- 101 0.97
117 0.392 0.658 0.755- 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
0.299346760 0.087272570 0.607652080
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344405710 0.344922860 0.536076620
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337615660 0.589567920 0.618903780
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346377660 0.836397110 0.539299910
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814126570 0.123234170 0.617045330
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838763350 0.354884140 0.536031860
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.823028840 0.654003640 0.648693120
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.842231140 0.857717520 0.544392730
0.967453580 0.386990450 0.650874960
0.541794420 0.212221960 0.647213980
0.576733130 0.509138210 0.691605750
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.296817890 0.185576800 0.550901270
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358786200 0.435373170 0.594615710
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.198143850 0.407551310 0.513283680
0.266469850 0.070596270 0.356161400
0.147881890 0.070426170 0.636219140
0.013143400 0.145037230 0.335993460
0.894845420 0.232430480 0.659144770
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387167390 0.688676570 0.566237600
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.374121960 0.944341630 0.590856740
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186931060 0.856257660 0.519274630
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925622180 0.536973840 0.679929950
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785349920 0.203240000 0.556657810
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.925759330 0.429338820 0.585648530
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705602750 0.436302730 0.514348940
0.757940430 0.097847130 0.359697430
0.667342910 0.096219820 0.650042940
0.507396410 0.186302410 0.337791170
0.390976030 0.150085790 0.660832010
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.847289390 0.719988850 0.584525600
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.887540400 0.980321060 0.593599810
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692951870 0.906416270 0.519202370
0.775356140 0.622372230 0.359647080
0.678925250 0.569347310 0.642256170
0.519321740 0.681792840 0.334086530
0.430258520 0.586449920 0.678335080
0.571127490 0.341368000 0.688729840
0.537297400 0.258951990 0.579392570
0.826033150 0.773120710 0.698052530
0.124078510 0.364947700 0.672263620
0.186422710 0.648779410 0.635282510
0.632837510 0.547063660 0.755617050
0.397954750 0.651347730 0.797308310
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
0.615485330 0.223926810 0.557166290
0.077186870 0.012718090 0.618796230
0.769686480 0.854874520 0.694440540
0.150652890 0.268213920 0.674637020
0.138433840 0.609567230 0.667882840
0.731787810 0.544552130 0.760157990
0.494455140 0.629378510 0.802081060
0.392294370 0.657834150 0.755289620
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
0.29934676 0.08727257 0.60765208
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34440571 0.34492286 0.53607662
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33761566 0.58956792 0.61890378
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34637766 0.83639711 0.53929991
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81412657 0.12323417 0.61704533
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83876335 0.35488414 0.53603186
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82302884 0.65400364 0.64869312
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84223114 0.85771752 0.54439273
0.96745358 0.38699045 0.65087496
0.54179442 0.21222196 0.64721398
0.57673313 0.50913821 0.69160575
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29681789 0.18557680 0.55090127
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35878620 0.43537317 0.59461571
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19814385 0.40755131 0.51328368
0.26646985 0.07059627 0.35616140
0.14788189 0.07042617 0.63621914
0.01314340 0.14503723 0.33599346
0.89484542 0.23243048 0.65914477
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38716739 0.68867657 0.56623760
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37412196 0.94434163 0.59085674
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18693106 0.85625766 0.51927463
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92562218 0.53697384 0.67992995
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78534992 0.20324000 0.55665781
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92575933 0.42933882 0.58564853
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70560275 0.43630273 0.51434894
0.75794043 0.09784713 0.35969743
0.66734291 0.09621982 0.65004294
0.50739641 0.18630241 0.33779117
0.39097603 0.15008579 0.66083201
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84728939 0.71998885 0.58452560
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88754040 0.98032106 0.59359981
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69295187 0.90641627 0.51920237
0.77535614 0.62237223 0.35964708
0.67892525 0.56934731 0.64225617
0.51932174 0.68179284 0.33408653
0.43025852 0.58644992 0.67833508
0.57112749 0.34136800 0.68872984
0.53729740 0.25895199 0.57939257
0.82603315 0.77312071 0.69805253
0.12407851 0.36494770 0.67226362
0.18642271 0.64877941 0.63528251
0.63283751 0.54706366 0.75561705
0.39795475 0.65134773 0.79730831
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
0.61548533 0.22392681 0.55716629
0.07718687 0.01271809 0.61879623
0.76968648 0.85487452 0.69444054
0.15065289 0.26821392 0.67463702
0.13843384 0.60956723 0.66788284
0.73178781 0.54455213 0.76015799
0.49445514 0.62937851 0.80208106
0.39229437 0.65783415 0.75528962
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.91693062 0.85041185 14.23587848
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35599945 3.36103872 12.55903151
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28983503 5.74493847 14.49947971
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37521476 8.15012109 12.63454572
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93310982 1.20083319 14.45594054
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.17317849 3.45810462 12.55798289
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.01985639 6.37282075 15.19737483
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20696974 8.35787398 12.75385867
9.42717727 3.77095878 15.24849028
5.27941820 2.06795869 15.16272201
5.61987217 4.96120564 16.20271820
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.89228850 1.80831972 12.90633867
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49612754 4.24241549 13.93046658
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.93077708 3.97131038 12.02504580
2.59656749 0.68791265 8.34403531
1.44100846 0.68625514 14.90513842
0.12807350 1.41328918 7.87154726
8.71966012 2.26487697 15.44223275
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77268294 6.71068487 13.26563330
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.64556410 9.20196703 13.84240263
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82151607 8.34364864 12.16539986
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01955872 5.23244493 15.92918129
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65270093 1.98043560 13.04120104
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.02089515 4.18361485 13.72038635
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87561899 4.25147342 12.05000237
7.38561409 0.95345375 8.42687629
6.50280286 0.93759672 15.22899798
4.94423299 1.81539030 7.91366344
3.80979555 1.46248397 15.48176086
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.25625895 7.01580175 13.69407871
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64847767 9.55256211 13.90666640
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75234477 8.83241019 12.16370698
7.55531834 6.06459417 8.42569670
6.61566489 5.54790238 15.04657203
5.06043722 6.64360761 7.82687232
4.19257670 5.71455568 15.89181719
5.56524902 3.32639903 16.13534230
5.23559780 2.52331106 13.57382372
8.04913134 7.53353560 16.35375130
1.20906071 3.55616717 15.74957697
1.81656254 6.32191418 14.88319535
6.16657121 5.33076336 17.70235445
3.87779843 6.34694071 18.67908395
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
5.99748601 2.18201449 13.05311355
0.75213356 0.12392914 14.49696006
7.50007136 8.33017088 16.26913075
1.46800997 2.61356226 15.80518022
1.34894364 5.93981815 15.64694545
7.13077459 5.30629021 17.80873814
4.81812911 6.13286560 18.79089841
3.82264188 6.41014646 17.69468352
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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 1348
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) : 0.4236632E+04 (-0.2386760E+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 = 46309.14482787
-Hartree energ DENC = -76412.25574937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16522853
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01764131
eigenvalues EBANDS = -1933.49944296
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.63242179 eV
energy without entropy = 4236.61478048 energy(sigma->0) = 4236.62654135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4668014E+04 (-0.4567639E+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 = 46309.14482787
-Hartree energ DENC = -76412.25574937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16522853
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02489820
eigenvalues EBANDS = -6601.52065722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.38153557 eV
energy without entropy = -431.40643377 energy(sigma->0) = -431.38983497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5118611E+03 (-0.5096650E+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 = 46309.14482787
-Hartree energ DENC = -76412.25574937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16522853
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01202810
eigenvalues EBANDS = -7113.36886450
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.24261297 eV
energy without entropy = -943.25464106 energy(sigma->0) = -943.24662233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1215892E+02 (-0.1211440E+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 = 46309.14482787
-Hartree energ DENC = -76412.25574937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16522853
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01196292
eigenvalues EBANDS = -7125.52772259
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.40153622 eV
energy without entropy = -955.41349914 energy(sigma->0) = -955.40552386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3935614E+00 (-0.3930603E+00)
number of electron 559.9999688 magnetization
augmentation part 51.8810377 magnetization
Broyden mixing:
rms(total) = 0.81253E+01 rms(broyden)= 0.81197E+01
rms(prec ) = 0.84366E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46309.14482787
-Hartree energ DENC = -76412.25574937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16522853
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01195014
eigenvalues EBANDS = -7125.92127122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.79509764 eV
energy without entropy = -955.80704778 energy(sigma->0) = -955.79908102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079621E+03 (-0.4701702E+02)
number of electron 559.9999736 magnetization
augmentation part 42.2449587 magnetization
Broyden mixing:
rms(total) = 0.37644E+01 rms(broyden)= 0.37621E+01
rms(prec ) = 0.37971E+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 = 46309.14482787
-Hartree energ DENC = -77714.35087961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.06935699
PAW double counting = 45924.45929186 -45527.81972346
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5776.06461650
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.83297604 eV
energy without entropy = -847.84457186 energy(sigma->0) = -847.83684131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4643231E+00 (-0.1443019E+01)
number of electron 559.9999739 magnetization
augmentation part 41.5649348 magnetization
Broyden mixing:
rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01
rms(prec ) = 0.14895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.2791 1.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46309.14482787
-Hartree energ DENC = -77921.52420703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.24264997
PAW double counting = 65618.99920610 -65222.03561440
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5579.92428229
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.36865293 eV
energy without entropy = -847.38024878 energy(sigma->0) = -847.37251821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3358927E+00 (-0.9641992E-01)
number of electron 559.9999738 magnetization
augmentation part 41.7780035 magnetization
Broyden mixing:
rms(total) = 0.59280E+00 rms(broyden)= 0.59278E+00
rms(prec ) = 0.61005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
1.0864 1.0864 2.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46309.14482787
-Hartree energ DENC = -78017.09624983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.20597909
PAW double counting = 75670.36392710 -75273.45934587
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5487.92066547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03276027 eV
energy without entropy = -847.04435613 energy(sigma->0) = -847.03662556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4728489E-01 (-0.4063366E-01)
number of electron 559.9999739 magnetization
augmentation part 41.7033971 magnetization
Broyden mixing:
rms(total) = 0.85391E-01 rms(broyden)= 0.85345E-01
rms(prec ) = 0.95991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
2.5215 1.0372 1.0372 1.4002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46309.14482787
-Hartree energ DENC = -78139.61258202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10396379
PAW double counting = 83504.28983867 -83107.95841751
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5370.68187303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98547539 eV
energy without entropy = -846.99707125 energy(sigma->0) = -846.98934067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6767443E-02 (-0.7422164E-02)
number of electron 559.9999739 magnetization
augmentation part 41.6598261 magnetization
Broyden mixing:
rms(total) = 0.59897E-01 rms(broyden)= 0.59867E-01
rms(prec ) = 0.68018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
2.5538 1.6546 1.0265 1.0265 0.6442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46309.14482787
-Hartree energ DENC = -78162.38908047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66371664
PAW double counting = 83084.53581024 -82688.16881989
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5348.50746408
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99224283 eV
energy without entropy = -847.00383869 energy(sigma->0) = -846.99610812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.7117971E-04 (-0.6767431E-03)
number of electron 559.9999739 magnetization
augmentation part 41.6734744 magnetization
Broyden mixing:
rms(total) = 0.34173E-01 rms(broyden)= 0.34170E-01
rms(prec ) = 0.42895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
2.5057 2.2354 1.0349 1.0349 1.0060 1.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46309.14482787
-Hartree energ DENC = -78172.61424880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76401566
PAW double counting = 82873.86256823 -82477.41510561
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5338.46313821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99231401 eV
energy without entropy = -847.00390987 energy(sigma->0) = -846.99617930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1530302E-02 (-0.6945320E-03)
number of electron 559.9999739 magnetization
augmentation part 41.6736360 magnetization
Broyden mixing:
rms(total) = 0.11883E-01 rms(broyden)= 0.11871E-01
rms(prec ) = 0.20915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
2.9468 2.5232 1.1454 1.1454 0.9006 0.9201 0.9201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46309.14482787
-Hartree energ DENC = -78189.10254818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90603366
PAW double counting = 82551.76456277 -82155.25182028
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5322.18366701
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99384431 eV
energy without entropy = -847.00544017 energy(sigma->0) = -846.99770960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3817434E-02 (-0.4550377E-03)
number of electron 559.9999739 magnetization
augmentation part 41.6788783 magnetization
Broyden mixing:
rms(total) = 0.13520E-01 rms(broyden)= 0.13514E-01
rms(prec ) = 0.17583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
3.1253 2.5424 1.1337 1.1337 1.1472 1.1472 0.8949 0.8949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46309.14482787
-Hartree energ DENC = -78201.47092815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97457378
PAW double counting = 82448.08243582 -82051.51956548
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5309.93777244
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99766174 eV
energy without entropy = -847.00925761 energy(sigma->0) = -847.00152703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4427555E-02 (-0.3006727E-03)
number of electron 559.9999739 magnetization
augmentation part 41.6787709 magnetization
Broyden mixing:
rms(total) = 0.94003E-02 rms(broyden)= 0.93920E-02
rms(prec ) = 0.12192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5799
3.4501 2.4812 2.0503 1.1332 1.1332 0.8998 1.0421 1.0145 1.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46309.14482787
-Hartree energ DENC = -78208.61063428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99833502
PAW double counting = 82498.26821223 -82101.70378046
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5302.82781653
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00208930 eV
energy without entropy = -847.01368516 energy(sigma->0) = -847.00595459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4611369E-02 (-0.1098184E-03)
number of electron 559.9999739 magnetization
augmentation part 41.6762801 magnetization
Broyden mixing:
rms(total) = 0.33684E-02 rms(broyden)= 0.33622E-02
rms(prec ) = 0.53884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7042
4.7821 2.7530 2.4957 1.0895 1.0895 1.0718 1.0718 0.9073 0.9073 0.8736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46309.14482787
-Hartree energ DENC = -78216.32813094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03319827
PAW double counting = 82587.64380077 -82191.08782280
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5295.14134069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00670067 eV
energy without entropy = -847.01829653 energy(sigma->0) = -847.01056596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2477824E-02 (-0.4347786E-04)
number of electron 559.9999739 magnetization
augmentation part 41.6751644 magnetization
Broyden mixing:
rms(total) = 0.36990E-02 rms(broyden)= 0.36976E-02
rms(prec ) = 0.43869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
5.3199 2.8303 2.4710 1.0471 1.0471 1.2520 1.0126 1.0126 1.0994 0.8627
0.9423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46309.14482787
-Hartree energ DENC = -78220.76272126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03805042
PAW double counting = 82613.49837464 -82216.94647493
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.71000209
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00917849 eV
energy without entropy = -847.02077436 energy(sigma->0) = -847.01304378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1101992E-02 (-0.2164887E-04)
number of electron 559.9999739 magnetization
augmentation part 41.6752534 magnetization
Broyden mixing:
rms(total) = 0.25542E-02 rms(broyden)= 0.25524E-02
rms(prec ) = 0.30317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7050
5.5964 2.8226 2.4545 1.4301 1.0122 1.0122 1.1735 1.1735 1.0486 1.0486
0.8439 0.8439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46309.14482787
-Hartree energ DENC = -78221.90295246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03236074
PAW double counting = 82596.86730124 -82200.31607237
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.56451237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01028048 eV
energy without entropy = -847.02187635 energy(sigma->0) = -847.01414577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.7038932E-03 (-0.3142998E-05)
number of electron 559.9999739 magnetization
augmentation part 41.6755419 magnetization
Broyden mixing:
rms(total) = 0.13943E-02 rms(broyden)= 0.13940E-02
rms(prec ) = 0.17776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8480
6.7229 3.1616 2.4932 2.4932 0.9711 0.9711 1.1742 1.1742 0.8727 1.0160
1.0160 0.9792 0.9792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46309.14482787
-Hartree energ DENC = -78222.58785255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02926705
PAW double counting = 82585.93022046 -82189.37929269
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.87692137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01098438 eV
energy without entropy = -847.02258024 energy(sigma->0) = -847.01484966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5677878E-03 (-0.4105056E-05)
number of electron 559.9999739 magnetization
augmentation part 41.6758716 magnetization
Broyden mixing:
rms(total) = 0.69294E-03 rms(broyden)= 0.69213E-03
rms(prec ) = 0.85991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8535
7.0441 3.4481 2.6161 2.4905 0.9896 0.9896 1.2002 1.2002 1.0203 1.0203
1.0977 1.0977 0.8672 0.8672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46309.14482787
-Hartree energ DENC = -78223.33311554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02693832
PAW double counting = 82579.92211785 -82183.37190072
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.12918681
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01155216 eV
energy without entropy = -847.02314803 energy(sigma->0) = -847.01541745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1155592E-03 (-0.3072266E-05)
number of electron 559.9999739 magnetization
augmentation part 41.6755822 magnetization
Broyden mixing:
rms(total) = 0.66231E-03 rms(broyden)= 0.66123E-03
rms(prec ) = 0.74070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8225
7.3304 3.6145 2.8235 2.4823 1.2247 1.2247 0.9813 0.9813 1.2312 0.9128
0.9128 1.0390 0.9974 0.7911 0.7911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46309.14482787
-Hartree energ DENC = -78223.52626984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02965126
PAW double counting = 82581.14412361 -82184.59396654
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.93880094
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01166772 eV
energy without entropy = -847.02326359 energy(sigma->0) = -847.01553301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3825743E-04 (-0.3605560E-06)
number of electron 559.9999739 magnetization
augmentation part 41.6757393 magnetization
Broyden mixing:
rms(total) = 0.59015E-03 rms(broyden)= 0.59011E-03
rms(prec ) = 0.63696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8252
7.3699 3.8001 2.8247 2.4525 1.7741 0.9712 0.9712 1.1858 1.1858 1.0501
1.0501 0.8585 0.8797 0.8797 0.9749 0.9749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46309.14482787
-Hartree energ DENC = -78223.58910429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02946298
PAW double counting = 82580.41666841 -82183.86534985
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.87697797
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01170598 eV
energy without entropy = -847.02330185 energy(sigma->0) = -847.01557127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1907108E-04 (-0.1945712E-06)
number of electron 559.9999739 magnetization
augmentation part 41.6757812 magnetization
Broyden mixing:
rms(total) = 0.28471E-03 rms(broyden)= 0.28462E-03
rms(prec ) = 0.31928E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9017
7.7639 4.6809 2.9537 2.4971 2.2739 0.9917 0.9917 1.1758 1.1758 0.9942
0.9942 1.0242 1.0242 1.0811 0.9996 0.8538 0.8538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46309.14482787
-Hartree energ DENC = -78223.63483835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03000113
PAW double counting = 82582.89404381 -82186.34220924
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.83231712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01172505 eV
energy without entropy = -847.02332092 energy(sigma->0) = -847.01559034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8556992E-05 (-0.1656435E-06)
number of electron 559.9999739 magnetization
augmentation part 41.6757812 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46309.14482787
-Hartree energ DENC = -78223.70329567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03088133
PAW double counting = 82583.52777549 -82186.97570991
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.76497957
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01173361 eV
energy without entropy = -847.02332947 energy(sigma->0) = -847.01559890
--------------------------------------------------------------------------------------------------------
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 -90.3448 2 -90.3171 3 -90.2738 4 -89.9501 5 -90.0845
6 -90.2262 7 -90.4429 8 -90.1900 9 -90.2531 10 -90.2447
11 -89.9228 12 -90.4794 13 -90.2136 14 -90.3886 15 -90.4840
16 -90.2996 17 -91.2475 18 -89.9646 19 -90.4329 20 -90.1981
21 -90.5208 22 -90.2650 23 -90.1834 24 -90.7257 25 -89.9442
26 -90.6277 27 -90.1919 28 -91.2297 29 -90.8267 30 -90.7077
31 -90.5405 32 -75.4346 33 -76.3845 34 -76.1627 35 -76.0245
36 -76.4465 37 -76.1484 38 -76.1521 39 -75.9854 40 -76.0618
41 -76.2740 42 -76.0705 43 -75.7261 44 -76.2200 45 -76.3480
46 -76.2233 47 -76.8108 48 -75.4616 49 -75.9919 50 -76.1109
51 -76.2422 52 -76.4139 53 -76.2006 54 -76.1706 55 -76.2364
56 -76.0498 57 -76.3758 58 -76.0508 59 -76.3897 60 -76.1322
61 -76.0817 62 -76.5570 63 -75.4646 64 -76.5481 65 -76.1450
66 -76.9942 67 -76.5003 68 -76.4598 69 -76.1267 70 -76.6598
71 -76.0728 72 -76.4039 73 -76.0576 74 -76.5912 75 -76.2972
76 -76.8411 77 -76.3116 78 -76.4269 79 -75.4876 80 -76.1362
81 -76.0966 82 -76.5857 83 -76.4827 84 -76.2750 85 -76.1724
86 -77.0085 87 -76.0485 88 -76.5660 89 -76.0402 90 -76.5451
91 -76.1968 92 -76.3186 93 -76.2056 94 -76.3788 95 -76.6240
96 -76.6146 97 -76.3791 98 -76.4136 99 -76.0552 100 -76.4447
101 -74.4814 102 -38.9217 103 -40.6527 104 -38.9562 105 -40.6062
106 -38.9365 107 -40.7030 108 -38.9629 109 -40.6827 110 -40.5190
111 -40.3379 112 -40.6295 113 -40.2944 114 -40.1406 115 -40.6891
116 -38.5254 117 -38.4069
E-fermi : -1.0401 XC(G=0): -6.1403 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.2084 1.99991
281 2.5181 -0.00000
282 3.1361 -0.00000
283 3.6268 -0.00000
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286 4.4753 0.00000
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300 5.5056 0.00000
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305 5.8513 0.00000
306 5.9064 0.00000
307 5.9749 0.00000
308 6.0021 0.00000
309 6.0708 0.00000
310 6.1237 0.00000
311 6.1903 0.00000
312 6.2143 0.00000
313 6.2185 0.00000
314 6.2579 0.00000
315 6.3182 0.00000
316 6.3354 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
19.214 26.813 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.813 37.421 -0.003 -0.000 -0.002 -0.006 -0.000 -0.003
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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 57982.69370 57808.09194-69481.82949 -52.45743 452.50465 -213.29947
Hartree 67886.59170 67504.60493-57167.37505 10.83114 478.81845 -143.51181
E(xc) -2611.05890 -2609.75297 -2611.24835 0.69722 -0.13855 -0.48216
Local ************************118743.86224 54.33362 -952.25027 323.02393
n-local -799.89168 -794.50641 -780.90418 -10.71761 -4.29834 0.79714
augment 334.97984 332.20314 329.78227 0.41342 1.72409 2.02601
Kinetic 10527.82713 10481.58839 10443.86163 4.15580 25.77219 28.76574
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.4507025 -23.9917174 -40.2537302 7.2561669 2.1322214 -2.6806165
in kB -11.8484809 -17.2798338 -28.9924125 5.2261935 1.5357147 -1.9306916
external PRESSURE = -19.3735757 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
-----------------------------------------------------------------------------------------------
0.490E+01 0.114E+02 0.741E+02 -.439E+01 -.105E+02 -.740E+02 -.471E+00 -.790E+00 -.166E-01 -.519E-04 -.114E-03 -.237E-03
0.235E+01 0.786E+01 0.232E+03 -.250E+01 -.765E+01 -.232E+03 0.766E-01 -.262E+00 -.295E+00 0.879E-05 -.387E-04 0.210E-03
0.448E+02 0.568E+02 -.458E+03 -.447E+02 -.580E+02 0.458E+03 -.118E+00 0.121E+01 0.320E+00 0.583E-04 -.223E-03 0.403E-03
0.244E+01 -.906E+01 0.509E+03 -.276E+01 0.117E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 0.625E-05 -.276E-04 0.136E-03
0.179E+02 -.499E+00 -.764E+02 -.151E+02 0.186E+01 0.770E+02 -.291E+01 -.819E+00 -.121E+01 -.102E-03 -.453E-04 -.426E-03
0.816E+01 0.297E+00 0.376E+03 -.798E+01 -.110E+00 -.376E+03 -.184E+00 -.173E+00 0.301E+00 -.302E-04 -.583E-04 0.439E-03
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0.901E+02 -.466E+02 0.893E+03 -.116E+03 0.421E+02 -.913E+03 0.262E+02 0.445E+01 0.205E+02 0.239E-03 -.381E-03 0.222E-04
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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 0.222E-04 0.562E-04 -.212E-03
-.145E+02 -.493E+02 0.135E+03 0.167E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.452E-05 -.452E-04 -.314E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 0.578E-05 -.475E-04 -.583E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.184E-04 -.131E-04 -.901E-05
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.740E-05 0.639E-04 -.131E-03
-.355E+02 0.361E+02 -.270E+02 0.414E+02 -.387E+02 0.226E+02 -.594E+01 0.263E+01 0.430E+01 0.272E-04 -.535E-04 -.154E-04
0.440E+02 0.549E+02 -.983E+02 -.498E+02 -.595E+02 0.951E+02 0.580E+01 0.465E+01 0.318E+01 -.198E-04 -.939E-04 0.446E-04
0.437E+02 -.789E+02 -.146E+03 -.483E+02 0.858E+02 0.146E+03 0.463E+01 -.690E+01 0.452E+00 -.891E-04 -.407E-04 0.136E-03
-.237E+02 0.753E+02 -.164E+03 0.261E+02 -.831E+02 0.165E+03 -.234E+01 0.779E+01 -.579E+00 0.379E-04 0.409E-05 0.272E-03
0.334E+02 0.265E+01 -.202E+03 -.375E+02 -.573E+01 0.209E+03 0.415E+01 0.310E+01 -.647E+01 0.299E-05 0.234E-04 0.342E-03
-.911E+02 0.147E+01 -.161E+03 0.995E+02 -.153E+01 0.163E+03 -.828E+01 0.122E+00 -.119E+01 -.476E-04 0.423E-04 0.179E-03
-.627E+02 0.106E+01 -.133E+03 0.709E+02 -.301E+01 0.135E+03 -.809E+01 0.187E+01 -.113E+01 -.155E-03 0.388E-04 0.133E-03
0.280E+02 -.303E+02 -.649E+02 -.289E+02 0.309E+02 0.577E+02 0.663E+00 -.547E+00 0.778E+01 -.874E-04 0.501E-04 0.299E-03
-----------------------------------------------------------------------------------------------
-.141E+03 -.368E+02 0.100E+03 -.110E-12 -.142E-12 -.156E-11 0.141E+03 0.369E+02 -.100E+03 -.415E-03 0.544E-03 0.241E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.040941 0.112635 0.016965
3.63426 1.19171 7.19257 -0.080414 -0.055434 -0.099712
2.91693 0.85041 14.23588 -0.004589 0.019799 -0.008398
0.97123 3.85722 3.50329 -0.010797 -0.026856 -0.042995
0.90298 3.70573 10.83359 -0.040111 0.541300 -0.594578
3.41744 3.59745 5.35298 -0.004861 0.013324 -0.098013
3.35600 3.36104 12.55903 -0.049075 -0.062696 -0.038873
1.24822 6.13428 8.94548 -0.105493 -0.191755 0.230617
3.69168 6.06675 7.18110 -0.044035 0.003761 0.025577
3.28984 5.74494 14.49948 0.007607 -0.034382 0.032519
1.09875 8.71490 3.43082 -0.001444 -0.013395 -0.057242
0.85291 8.51974 10.85694 0.458267 -0.385275 -0.042680
3.49687 8.47842 5.34982 -0.015309 -0.037712 -0.102144
3.37521 8.15012 12.63455 -0.008719 0.077281 -0.015777
6.08082 1.67149 9.05690 0.023809 -0.041353 -0.247269
8.46497 0.94761 7.21716 0.067940 -0.032148 -0.138024
7.93311 1.20083 14.45594 0.025183 -0.018276 0.003979
5.80672 3.57953 3.47663 0.042623 -0.014139 -0.030408
5.83939 4.12208 10.79654 -0.260505 0.869875 -0.212744
8.24510 3.37049 5.37307 0.018109 0.064828 -0.101421
8.17318 3.45810 12.55798 0.012667 0.014072 0.020189
6.15272 6.59847 9.01979 -0.058394 -0.093743 0.090519
8.52731 5.87548 7.14392 0.071943 0.016349 0.007902
8.01986 6.37282 15.19737 -0.063261 0.002716 0.005257
5.87792 8.45681 3.45466 0.041249 -0.007769 -0.019322
5.74215 8.99612 10.84903 0.380115 -0.662874 0.576946
8.34349 8.26946 5.30158 -0.000137 0.008385 -0.124733
8.20697 8.35787 12.75386 0.024149 0.013812 -0.004182
9.42718 3.77096 15.24849 -0.012675 -0.007459 -0.005201
5.27942 2.06796 15.16272 -0.007893 0.024998 -0.004358
5.61987 4.96121 16.20272 -0.143600 0.040915 -0.184766
0.68906 0.15158 2.41805 -0.010977 -0.018676 0.026115
0.78567 0.28331 10.26951 -0.075819 -0.058812 0.071780
2.92915 2.34931 6.28508 0.006086 0.001174 0.045254
2.89229 1.80832 12.90634 -0.018213 -0.003746 0.044385
1.49618 2.62137 2.51760 0.004049 0.039850 0.017302
1.51343 2.69829 9.71899 -0.031184 -0.182133 -0.073476
4.06631 4.77389 6.27283 0.022949 -0.068359 -0.002389
3.49613 4.24242 13.93047 0.086633 0.014320 0.053159
4.52441 3.01355 4.30959 0.028998 -0.022790 0.020831
4.36128 3.65678 11.25752 -0.442822 -0.652856 1.124781
2.16173 4.24702 4.55125 -0.035694 0.019694 0.028068
1.93078 3.97131 12.02505 0.005008 0.027000 -0.020057
2.59657 0.68791 8.34404 0.014513 -0.006378 0.000146
1.44101 0.68626 14.90514 0.019594 -0.004017 0.015981
0.12807 1.41329 7.87155 -0.026497 0.020973 -0.002918
8.71966 2.26488 15.44223 0.026996 0.000092 -0.018596
0.48642 5.07362 2.56712 -0.004968 -0.018816 0.031195
0.68239 5.13945 10.10047 -0.293213 0.164025 -0.477239
2.99592 7.23511 6.28094 -0.012686 0.046992 -0.001006
3.77268 6.71068 13.26563 -0.005131 -0.061959 -0.020346
1.60715 7.43449 2.49554 0.002891 0.005337 0.028557
1.39514 7.58721 9.65202 -0.060741 0.130793 -0.049669
4.10124 9.67208 6.28252 0.020974 -0.019723 0.034586
3.64556 9.20197 13.84240 0.002303 0.023556 0.009781
4.63566 7.89038 4.34491 0.010600 0.003911 0.039788
4.27747 8.48321 11.32740 0.192932 -0.043695 -0.064047
2.26703 9.11407 4.49902 -0.012611 0.025374 0.041823
1.82152 8.34365 12.16540 0.003759 0.051704 -0.003076
2.69151 5.62938 8.39388 0.068028 0.018121 -0.066831
0.27148 6.26216 7.65740 -0.017572 0.059210 -0.080485
9.01956 5.23244 15.92918 -0.034508 -0.041621 -0.028662
5.42859 9.62889 2.44543 0.011862 -0.013910 0.018563
5.59987 0.78541 10.34024 0.074558 -0.062904 0.266195
7.95691 1.90265 6.00586 -0.025940 0.017867 0.051922
7.65270 1.98044 13.04120 -0.015419 -0.014755 0.004165
6.33020 2.31104 2.53359 -0.014441 0.025648 0.014089
6.41125 3.16724 9.60722 0.084931 -0.052490 0.210843
8.55761 4.33848 6.64003 -0.013955 -0.087275 -0.025889
9.02090 4.18361 13.72039 0.017856 -0.007105 0.016703
9.49345 3.21236 4.35201 0.045491 -0.033666 0.011321
9.21417 3.18482 11.40914 1.091846 -0.325553 -1.754984
6.97112 3.95283 4.55476 -0.038565 0.012392 0.022922
6.87562 4.25147 12.05000 0.004731 0.002137 0.010250
7.38561 0.95345 8.42688 -0.096064 0.026704 0.094929
6.50280 0.93760 15.22900 -0.013452 -0.005701 -0.033672
4.94423 1.81539 7.91366 0.083830 0.015987 0.101816
3.80980 1.46248 15.48176 0.006659 0.005607 -0.023797
5.39188 4.76836 2.47371 -0.006102 -0.005840 -0.001415
5.71996 5.64559 10.25988 -0.202005 0.061640 -0.334473
8.04192 6.78240 5.88734 -0.034366 0.038347 0.011162
8.25626 7.01580 13.69408 0.023649 -0.028111 0.023856
6.37031 7.17392 2.51569 0.011965 0.021391 0.019855
6.31022 8.09821 9.62411 -0.008624 0.138679 -0.029079
8.65981 9.20799 6.59356 0.011948 -0.016421 0.033050
8.64848 9.55256 13.90667 -0.015266 0.017077 -0.028975
9.59077 8.13619 4.28109 0.057636 -0.027417 0.028360
9.11864 8.07752 11.38299 -0.597213 0.568637 1.457493
7.07350 8.86620 4.48648 -0.048266 0.039525 0.008316
6.75234 8.83241 12.16371 0.023440 0.005426 0.026567
7.55532 6.06459 8.42570 -0.029438 -0.005069 0.007589
6.61566 5.54790 15.04657 0.012791 0.018507 -0.025295
5.06044 6.64361 7.82687 0.016835 0.024749 -0.034135
4.19258 5.71456 15.89182 0.140493 -0.032117 0.042323
5.56525 3.32640 16.13534 0.056700 0.075867 -0.019549
5.23560 2.52331 13.57382 0.008024 -0.058952 -0.031548
8.04913 7.53354 16.35375 -0.041786 -0.074952 -0.057525
1.20906 3.55617 15.74958 0.010860 -0.028723 0.009965
1.81656 6.32191 14.88320 -0.067426 -0.038785 -0.003089
6.16657 5.33076 17.70235 -0.013536 0.006413 -0.046599
3.87780 6.34694 18.67908 -0.436730 0.287544 -0.392844
0.99677 1.09538 2.51430 0.003789 -0.014997 -0.014975
1.93781 2.90544 1.70088 0.007973 -0.015100 -0.008095
0.92650 5.96792 2.56807 0.010694 0.010776 -0.013481
2.03831 7.68318 1.66149 0.000941 -0.017239 0.000500
5.76374 0.82128 2.53251 0.003486 -0.014509 -0.029328
6.70644 2.57656 1.67841 -0.000016 -0.011551 0.000440
5.76637 5.69054 2.53888 0.013409 0.017431 -0.013255
6.75992 7.42664 1.66255 0.003846 -0.020328 0.002203
5.99749 2.18201 13.05311 -0.005821 0.002844 -0.047476
0.75213 0.12393 14.49696 0.024925 0.007075 -0.002296
7.50007 8.33017 16.26913 -0.016986 -0.050383 -0.057068
1.46801 2.61356 15.80518 0.030150 -0.004279 0.009976
1.34894 5.93982 15.64695 0.047277 0.016393 0.084639
7.13077 5.30629 17.80874 0.135510 0.064561 0.101323
4.81813 6.13287 18.79090 0.167084 -0.079955 0.171562
3.82264 6.41015 17.69468 -0.240739 0.031532 0.603579
-----------------------------------------------------------------------------------
total drift: 0.033885 0.075835 0.010691
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0117336091 eV
energy without entropy= -847.0233294733 energy(sigma->0) = -847.01559890
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.473 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.970 0.493 2.086
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.120
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 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 2.028
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.904 0.443 1.949
29 0.625 0.959 0.475 2.059
30 0.628 0.978 0.494 2.100
31 0.626 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 4.244
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 2.989 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 4.243
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 2.996 0.007 4.244
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 4.241
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 2.978 0.005 4.213
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 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.962 0.006 4.207
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 2.980 0.007 4.229
93 1.231 3.007 0.005 4.242
94 1.237 2.971 0.006 4.215
95 1.233 2.992 0.005 4.231
96 1.244 2.986 0.010 4.240
97 1.243 2.956 0.010 4.209
98 1.245 2.959 0.011 4.216
99 1.242 2.964 0.010 4.217
100 1.242 2.967 0.011 4.220
101 1.250 2.934 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 0.146 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 0.152 0.006 0.000 0.158
116 0.157 0.006 0.000 0.163
117 0.153 0.006 0.000 0.158
--------------------------------------------------
tot 108.14 239.34 16.13 363.60
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1047.695
User time (sec): 858.685
System time (sec): 189.010
Elapsed time (sec): 1048.558
Maximum memory used (kb): 942772.
Average memory used (kb): N/A
Minor page faults: 297083
Major page faults: 0
Voluntary context switches: 22592