./iterations/neb0_image03_iter52_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 13:34:26
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 0.346 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 0.620- 39 1.62 99 1.63 51 1.64 94 1.67
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 0.540- 57 1.62 55 1.62 51 1.63 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 0.657 0.650- 92 1.63 97 1.63 82 1.66 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 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.857 0.545- 90 1.64 82 1.64 88 1.68 86 1.71
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 0.574 0.507 0.695- 95 1.63 92 1.64 94 1.64 100 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 0.301 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 0.360 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 0.514- 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 0.387 0.689 0.567- 14 1.63 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 0.376 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 0.859 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 0.201 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 0.923 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 0.668 0.098 0.651- 17 1.65 30 1.66
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.148 0.662- 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 0.843 0.719 0.585- 28 1.64 24 1.66
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 0.979 0.594- 17 1.66 28 1.71
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 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.676 0.575 0.647- 24 1.63 31 1.64
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.585 0.679- 31 1.64 10 1.67
95 0.565 0.340 0.691- 30 1.61 31 1.63
96 0.541 0.265 0.581- 110 0.98 30 1.65
97 0.829 0.777 0.698- 112 0.97 24 1.63
98 0.122 0.365 0.673- 113 0.98 29 1.62
99 0.184 0.648 0.633- 114 0.97 10 1.63
100 0.638 0.530 0.760- 115 0.98 31 1.66
101 0.402 0.663 0.791- 117 0.98 116 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 0.226 0.558- 96 0.98
111 0.079 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.150 0.269 0.675- 98 0.98
114 0.127 0.611 0.664- 99 0.97
115 0.738 0.535 0.762- 100 0.98
116 0.492 0.619 0.799- 101 0.99
117 0.395 0.661 0.750- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.301123360 0.086950830 0.608196540
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344845730 0.345729140 0.536305970
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336400610 0.589071210 0.619502990
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346831470 0.836636370 0.539508460
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813772790 0.122503030 0.616883680
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838052720 0.353626740 0.535871260
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.820971670 0.656507490 0.650012080
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841440330 0.857099650 0.544522170
0.966148090 0.387104860 0.650772490
0.541614390 0.212779030 0.648209700
0.574330780 0.507469410 0.694672790
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.300581180 0.186170760 0.551761310
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359637670 0.435285380 0.595127880
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197945640 0.407036850 0.513556570
0.266469850 0.070596270 0.356161400
0.149475260 0.071277730 0.636761050
0.013143400 0.145037230 0.335993460
0.895344420 0.231593330 0.658743540
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387280420 0.688869440 0.566978780
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375630710 0.944124900 0.591116840
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187554600 0.859222010 0.519326410
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925048690 0.538053420 0.679530950
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785179590 0.201345870 0.556091230
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.923050730 0.428808510 0.585765180
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705391290 0.435899690 0.514326080
0.757940430 0.097847130 0.359697430
0.667627630 0.097598590 0.650587750
0.507396410 0.186302410 0.337791170
0.392321090 0.147555680 0.661606560
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.842614930 0.719423700 0.584989550
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886827040 0.979272840 0.593696230
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692735850 0.906701980 0.519140780
0.775356140 0.622372230 0.359647080
0.675607070 0.574555170 0.646530150
0.519321740 0.681792840 0.334086530
0.428795910 0.584694430 0.679367400
0.565110430 0.340492480 0.690735510
0.540688130 0.264634580 0.581116510
0.828619030 0.777142840 0.698379450
0.122308590 0.365304070 0.672837970
0.183639270 0.647963160 0.633349920
0.638126510 0.529585230 0.759579480
0.402109230 0.662604840 0.791149940
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
0.616063530 0.225583600 0.558425460
0.079458510 0.013523270 0.619011780
0.769039930 0.856668710 0.694932320
0.149540530 0.268660620 0.674862150
0.127055810 0.610513320 0.663920800
0.738186930 0.535218200 0.762352070
0.491732130 0.619014210 0.799093700
0.395387110 0.661471590 0.749625330
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
0.30112336 0.08695083 0.60819654
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34484573 0.34572914 0.53630597
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33640061 0.58907121 0.61950299
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34683147 0.83663637 0.53950846
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81377279 0.12250303 0.61688368
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83805272 0.35362674 0.53587126
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82097167 0.65650749 0.65001208
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84144033 0.85709965 0.54452217
0.96614809 0.38710486 0.65077249
0.54161439 0.21277903 0.64820970
0.57433078 0.50746941 0.69467279
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30058118 0.18617076 0.55176131
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35963767 0.43528538 0.59512788
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19794564 0.40703685 0.51355657
0.26646985 0.07059627 0.35616140
0.14947526 0.07127773 0.63676105
0.01314340 0.14503723 0.33599346
0.89534442 0.23159333 0.65874354
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38728042 0.68886944 0.56697878
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37563071 0.94412490 0.59111684
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18755460 0.85922201 0.51932641
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92504869 0.53805342 0.67953095
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78517959 0.20134587 0.55609123
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92305073 0.42880851 0.58576518
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70539129 0.43589969 0.51432608
0.75794043 0.09784713 0.35969743
0.66762763 0.09759859 0.65058775
0.50739641 0.18630241 0.33779117
0.39232109 0.14755568 0.66160656
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84261493 0.71942370 0.58498955
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88682704 0.97927284 0.59369623
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69273585 0.90670198 0.51914078
0.77535614 0.62237223 0.35964708
0.67560707 0.57455517 0.64653015
0.51932174 0.68179284 0.33408653
0.42879591 0.58469443 0.67936740
0.56511043 0.34049248 0.69073551
0.54068813 0.26463458 0.58111651
0.82861903 0.77714284 0.69837945
0.12230859 0.36530407 0.67283797
0.18363927 0.64796316 0.63334992
0.63812651 0.52958523 0.75957948
0.40210923 0.66260484 0.79114994
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
0.61606353 0.22558360 0.55842546
0.07945851 0.01352327 0.61901178
0.76903993 0.85666871 0.69493232
0.14954053 0.26866062 0.67486215
0.12705581 0.61051332 0.66392080
0.73818693 0.53521820 0.76235207
0.49173213 0.61901421 0.79909370
0.39538711 0.66147159 0.74962533
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.93424238 0.84727671 14.24863392
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.36028714 3.36889537 12.56440465
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27799519 5.74009837 14.51351781
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37963683 8.15245251 12.63943156
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92966247 1.19370873 14.45215345
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16625388 3.44585212 12.55422040
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.99981066 6.39721906 15.22827501
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19926384 8.35185326 12.75689115
9.41445616 3.77207363 15.24608965
5.27766393 2.07338696 15.18604942
5.59646291 4.94494432 16.27457183
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92895920 1.81410746 12.92648741
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50442454 4.24156003 13.94246553
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92884566 3.96629732 12.03143898
2.59656749 0.68791265 8.34403531
1.45653477 0.69455301 14.91783412
0.12807350 1.41328918 7.87154726
8.72452254 2.25671952 15.43283286
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77378434 6.71256426 13.28299742
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66026584 9.19985515 13.84849617
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82759204 8.37253422 12.16661295
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01397045 5.24296470 15.91983365
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65104118 1.96197859 13.02792739
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.99450169 4.17844734 13.72311919
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87355845 4.24754607 12.04946682
7.38561409 0.95345375 8.42687629
6.50557727 0.95103189 15.24176162
4.94423299 1.81539030 7.91366344
3.82290224 1.43782976 15.49990677
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.21070951 7.01029475 13.70494798
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64152646 9.54234792 13.90892529
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75023980 8.83519424 12.16226407
7.55531834 6.06459417 8.42569670
6.58333148 5.59864943 15.14670146
5.06043722 6.64360761 7.82687232
4.17832456 5.69744963 15.91600205
5.50661687 3.31786768 16.18233049
5.26863816 2.57868403 13.61421164
8.07432899 7.57272852 16.36141027
1.19181404 3.55963976 15.76303265
1.78943981 6.31396038 14.83791925
6.21810891 5.16044795 17.79518499
3.91828101 6.45663359 18.53480763
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
6.00312018 2.19815879 13.08261298
0.77426915 0.13177507 14.50200990
7.49377117 8.34765404 16.28065201
1.45717078 2.61791505 15.81045449
1.23807247 5.94903715 15.55412405
7.19312967 5.21533741 17.86014034
4.79159523 6.03187255 18.72091149
3.85277852 6.44559084 17.56198235
--------------------------------------------------------------------------------------------------------
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 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. 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) : 0.4235629E+04 (-0.2386661E+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 = 46071.31178606
-Hartree energ DENC = -76175.79048019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10834535
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01816810
eigenvalues EBANDS = -1933.07902669
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.62870903 eV
energy without entropy = 4235.61054093 energy(sigma->0) = 4235.62265299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4665747E+04 (-0.4566210E+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 = 46071.31178606
-Hartree energ DENC = -76175.79048019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10834535
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02416251
eigenvalues EBANDS = -6598.83195711
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.11822698 eV
energy without entropy = -430.14238950 energy(sigma->0) = -430.12628115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129289E+03 (-0.5107165E+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 = 46071.31178606
-Hartree energ DENC = -76175.79048019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10834535
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01186551
eigenvalues EBANDS = -7111.74860133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.04716820 eV
energy without entropy = -943.05903372 energy(sigma->0) = -943.05112337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1223595E+02 (-0.1219004E+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 = 46071.31178606
-Hartree energ DENC = -76175.79048019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10834535
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01181686
eigenvalues EBANDS = -7123.98450222
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.28311774 eV
energy without entropy = -955.29493460 energy(sigma->0) = -955.28705670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4025055E+00 (-0.4019778E+00)
number of electron 559.9999824 magnetization
augmentation part 51.8880598 magnetization
Broyden mixing:
rms(total) = 0.81247E+01 rms(broyden)= 0.81191E+01
rms(prec ) = 0.84362E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46071.31178606
-Hartree energ DENC = -76175.79048019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10834535
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01180766
eigenvalues EBANDS = -7124.38699850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.68562321 eV
energy without entropy = -955.69743088 energy(sigma->0) = -955.68955910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080471E+03 (-0.4704445E+02)
number of electron 559.9999858 magnetization
augmentation part 42.2492914 magnetization
Broyden mixing:
rms(total) = 0.37635E+01 rms(broyden)= 0.37612E+01
rms(prec ) = 0.37961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
1.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46071.31178606
-Hartree energ DENC = -77477.59974864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.02935243
PAW double counting = 45915.59680196 -45518.96487651
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5774.74055970
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.63847758 eV
energy without entropy = -847.65007341 energy(sigma->0) = -847.64234286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4605625E+00 (-0.1445656E+01)
number of electron 559.9999861 magnetization
augmentation part 41.5682325 magnetization
Broyden mixing:
rms(total) = 0.14611E+01 rms(broyden)= 0.14609E+01
rms(prec ) = 0.14890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
1.2787 1.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46071.31178606
-Hartree energ DENC = -77683.91892785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.18401221
PAW double counting = 65591.86035223 -65194.90627446
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5579.43763015
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17791512 eV
energy without entropy = -847.18951098 energy(sigma->0) = -847.18178041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3326189E+00 (-0.9628418E-01)
number of electron 559.9999860 magnetization
augmentation part 41.7815588 magnetization
Broyden mixing:
rms(total) = 0.59341E+00 rms(broyden)= 0.59339E+00
rms(prec ) = 0.61062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5566
1.0861 1.0861 2.4976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46071.31178606
-Hartree energ DENC = -77778.75144340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.13471555
PAW double counting = 75624.98127600 -75228.08543661
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.16496065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84529621 eV
energy without entropy = -846.85689207 energy(sigma->0) = -846.84916149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4433368E-01 (-0.4071862E-01)
number of electron 559.9999860 magnetization
augmentation part 41.7072586 magnetization
Broyden mixing:
rms(total) = 0.85512E-01 rms(broyden)= 0.85466E-01
rms(prec ) = 0.96009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4999
2.5214 1.0374 1.0374 1.4034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46071.31178606
-Hartree energ DENC = -77900.53093163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02254571
PAW double counting = 83459.32399276 -83063.00471320
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5371.65240908
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80096253 eV
energy without entropy = -846.81255839 energy(sigma->0) = -846.80482782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6883284E-02 (-0.7445067E-02)
number of electron 559.9999860 magnetization
augmentation part 41.6634520 magnetization
Broyden mixing:
rms(total) = 0.60082E-01 rms(broyden)= 0.60053E-01
rms(prec ) = 0.68119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
2.5535 1.6427 1.0249 1.0249 0.6443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46071.31178606
-Hartree energ DENC = -77923.21615598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58768043
PAW double counting = 83041.16740125 -82644.81362401
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5349.57370041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80784581 eV
energy without entropy = -846.81944168 energy(sigma->0) = -846.81171110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.4872119E-04 (-0.6689352E-03)
number of electron 559.9999860 magnetization
augmentation part 41.6771021 magnetization
Broyden mixing:
rms(total) = 0.34686E-01 rms(broyden)= 0.34684E-01
rms(prec ) = 0.43314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.5071 2.2166 1.0349 1.0349 1.0116 1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46071.31178606
-Hartree energ DENC = -77933.09470380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68400820
PAW double counting = 82835.92071840 -82439.48782891
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5339.87054389
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80779709 eV
energy without entropy = -846.81939295 energy(sigma->0) = -846.81166238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1398743E-02 (-0.7059503E-03)
number of electron 559.9999860 magnetization
augmentation part 41.6772907 magnetization
Broyden mixing:
rms(total) = 0.11981E-01 rms(broyden)= 0.11969E-01
rms(prec ) = 0.21011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
2.9330 2.5225 1.1422 1.1422 0.9026 0.9185 0.9185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46071.31178606
-Hartree energ DENC = -77949.41657282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82583281
PAW double counting = 82509.72493306 -82113.22680645
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5323.75713535
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80919583 eV
energy without entropy = -846.82079170 energy(sigma->0) = -846.81306112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3608115E-02 (-0.4476956E-03)
number of electron 559.9999860 magnetization
augmentation part 41.6825397 magnetization
Broyden mixing:
rms(total) = 0.13635E-01 rms(broyden)= 0.13630E-01
rms(prec ) = 0.17739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
3.1210 2.5423 1.1246 1.1246 1.1451 1.1451 0.8965 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46071.31178606
-Hartree energ DENC = -77961.58106343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89404061
PAW double counting = 82402.42683123 -82005.87817810
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5311.71498717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81280395 eV
energy without entropy = -846.82439981 energy(sigma->0) = -846.81666924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4315584E-02 (-0.3005445E-03)
number of electron 559.9999860 magnetization
augmentation part 41.6825947 magnetization
Broyden mixing:
rms(total) = 0.96133E-02 rms(broyden)= 0.96050E-02
rms(prec ) = 0.12425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5742
3.4192 2.4796 2.0417 1.1279 1.1279 0.9102 1.0380 1.0119 1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46071.31178606
-Hartree energ DENC = -77968.64657218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91792878
PAW double counting = 82448.90389127 -82052.35251440
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5304.68040592
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81711953 eV
energy without entropy = -846.82871540 energy(sigma->0) = -846.82098482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.4687386E-02 (-0.1123763E-03)
number of electron 559.9999860 magnetization
augmentation part 41.6799875 magnetization
Broyden mixing:
rms(total) = 0.34123E-02 rms(broyden)= 0.34062E-02
rms(prec ) = 0.54635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6992
4.7455 2.7457 2.5016 1.0899 1.0899 1.0683 1.0683 0.9087 0.9087 0.8650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46071.31178606
-Hartree energ DENC = -77976.36554225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95268379
PAW double counting = 82541.29060600 -82144.74827104
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5296.99183633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82180692 eV
energy without entropy = -846.83340278 energy(sigma->0) = -846.82567221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2546146E-02 (-0.4574426E-04)
number of electron 559.9999860 magnetization
augmentation part 41.6789103 magnetization
Broyden mixing:
rms(total) = 0.37939E-02 rms(broyden)= 0.37925E-02
rms(prec ) = 0.44686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7143
5.3079 2.8312 2.4718 1.0422 1.0422 1.2223 1.0103 1.0103 1.1171 0.8675
0.9341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46071.31178606
-Hartree energ DENC = -77980.90988212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95821879
PAW double counting = 82567.76430624 -82171.22591173
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5292.45163716
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82435307 eV
energy without entropy = -846.83594893 energy(sigma->0) = -846.82821835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1066095E-02 (-0.2283293E-04)
number of electron 559.9999860 magnetization
augmentation part 41.6789145 magnetization
Broyden mixing:
rms(total) = 0.26052E-02 rms(broyden)= 0.26033E-02
rms(prec ) = 0.30737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6948
5.5873 2.8132 2.4637 1.3370 1.0139 1.0139 1.1737 1.1737 1.0466 1.0466
0.8343 0.8343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46071.31178606
-Hartree energ DENC = -77982.05753834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95272002
PAW double counting = 82551.11903586 -82154.58154326
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5291.29864634
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82541916 eV
energy without entropy = -846.83701503 energy(sigma->0) = -846.82928445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.6584819E-03 (-0.3180639E-05)
number of electron 559.9999860 magnetization
augmentation part 41.6792469 magnetization
Broyden mixing:
rms(total) = 0.14085E-02 rms(broyden)= 0.14082E-02
rms(prec ) = 0.18027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8437
6.7138 3.1295 2.4906 2.4906 0.9691 0.9691 1.1759 1.1759 0.9780 0.9780
1.0138 1.0138 0.8699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46071.31178606
-Hartree energ DENC = -77982.70776023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94955620
PAW double counting = 82540.51485066 -82143.97760382
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.64567336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82607764 eV
energy without entropy = -846.83767351 energy(sigma->0) = -846.82994293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.5991825E-03 (-0.4097125E-05)
number of electron 559.9999860 magnetization
augmentation part 41.6795717 magnetization
Broyden mixing:
rms(total) = 0.71091E-03 rms(broyden)= 0.71014E-03
rms(prec ) = 0.87767E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8431
7.0317 3.3818 2.5835 2.4768 0.9863 0.9863 1.1956 1.1956 1.0239 1.0239
1.0946 1.0946 0.8642 0.8642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46071.31178606
-Hartree energ DENC = -77983.47047240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94659430
PAW double counting = 82532.99704174 -82136.46062948
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.87976390
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82667683 eV
energy without entropy = -846.83827269 energy(sigma->0) = -846.83054211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1098262E-03 (-0.3274626E-05)
number of electron 559.9999860 magnetization
augmentation part 41.6793468 magnetization
Broyden mixing:
rms(total) = 0.65338E-03 rms(broyden)= 0.65222E-03
rms(prec ) = 0.73801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8077
7.2865 3.5498 2.7935 2.4800 1.2291 1.2291 0.9816 0.9816 1.2019 0.9272
0.9272 1.0535 0.9503 0.8583 0.6658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46071.31178606
-Hartree energ DENC = -77983.65495342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94915046
PAW double counting = 82534.80874448 -82138.27240945
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.69787163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82678665 eV
energy without entropy = -846.83838252 energy(sigma->0) = -846.83065194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4320031E-04 (-0.3236520E-06)
number of electron 559.9999860 magnetization
augmentation part 41.6794620 magnetization
Broyden mixing:
rms(total) = 0.57115E-03 rms(broyden)= 0.57111E-03
rms(prec ) = 0.62161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8178
7.3800 3.7594 2.8098 2.4502 1.7048 0.9692 0.9692 1.1995 1.1995 0.9768
0.9768 1.0523 1.0523 0.8561 0.8645 0.8645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46071.31178606
-Hartree energ DENC = -77983.71949049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94921517
PAW double counting = 82533.76742704 -82137.23004526
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.63448923
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82682985 eV
energy without entropy = -846.83842572 energy(sigma->0) = -846.83069514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2310929E-04 (-0.2182560E-06)
number of electron 559.9999860 magnetization
augmentation part 41.6795018 magnetization
Broyden mixing:
rms(total) = 0.25790E-03 rms(broyden)= 0.25778E-03
rms(prec ) = 0.29443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8916
7.7525 4.6246 2.9340 2.4915 2.2624 0.9837 0.9837 1.1584 1.1584 0.9818
0.9818 1.0941 1.0240 1.0240 1.0089 0.8470 0.8470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46071.31178606
-Hartree energ DENC = -77983.77532683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94975212
PAW double counting = 82536.10575202 -82139.56774216
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.57984103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82685296 eV
energy without entropy = -846.83844883 energy(sigma->0) = -846.83071825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9586052E-05 (-0.1594272E-06)
number of electron 559.9999860 magnetization
augmentation part 41.6795018 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46071.31178606
-Hartree energ DENC = -77983.84244649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95065243
PAW double counting = 82536.82615557 -82140.28787478
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.51390220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82686255 eV
energy without entropy = -846.83845841 energy(sigma->0) = -846.83072784
--------------------------------------------------------------------------------------------------------
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 -90.3500 2 -90.3236 3 -90.2552 4 -89.9581 5 -90.1190
6 -90.2345 7 -90.4548 8 -90.2109 9 -90.2641 10 -90.3009
11 -89.9302 12 -90.4879 13 -90.2216 14 -90.3984 15 -90.4862
16 -90.3058 17 -91.2406 18 -89.9718 19 -90.4362 20 -90.2061
21 -90.5177 22 -90.2729 23 -90.1943 24 -90.7240 25 -89.9506
26 -90.6172 27 -90.1996 28 -91.2432 29 -90.8532 30 -90.6354
31 -90.6290 32 -75.4412 33 -76.3756 34 -76.1704 35 -76.0477
36 -76.4544 37 -76.1653 38 -76.1616 39 -75.9720 40 -76.0695
41 -76.2976 42 -76.0789 43 -75.7675 44 -76.2262 45 -76.3640
46 -76.2291 47 -76.7990 48 -75.4697 49 -76.0212 50 -76.1206
51 -76.2048 52 -76.4216 53 -76.2266 54 -76.1778 55 -76.2290
56 -76.0571 57 -76.3725 58 -76.0585 59 -76.3812 60 -76.1478
61 -76.0970 62 -76.5987 63 -75.4702 64 -76.5422 65 -76.1520
66 -76.9824 67 -76.5064 68 -76.4651 69 -76.1361 70 -76.6722
71 -76.0807 72 -76.4192 73 -76.0652 74 -76.5961 75 -76.3015
76 -76.8256 77 -76.3165 78 -76.4010 79 -75.4949 80 -76.1467
81 -76.1057 82 -76.5826 83 -76.4884 84 -76.2772 85 -76.1797
86 -76.9992 87 -76.0561 88 -76.5802 89 -76.0472 90 -76.5420
91 -76.2066 92 -76.3350 93 -76.2149 94 -76.4286 95 -76.5721
96 -76.5593 97 -76.4062 98 -76.4078 99 -76.0704 100 -76.3796
101 -74.4263 102 -38.9286 103 -40.6610 104 -38.9642 105 -40.6140
106 -38.9422 107 -40.7085 108 -38.9698 109 -40.6875 110 -40.5006
111 -40.3672 112 -40.6471 113 -40.2766 114 -40.1273 115 -40.5587
116 -38.3198 117 -38.5259
E-fermi : -1.0207 XC(G=0): -6.1413 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.1890 2.00002
281 2.5058 -0.00000
282 3.1285 -0.00000
283 3.6126 -0.00000
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299 5.4495 0.00000
300 5.5055 0.00000
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303 5.7095 0.00000
304 5.7401 0.00000
305 5.8502 0.00000
306 5.8887 0.00000
307 5.9370 0.00000
308 6.0109 0.00000
309 6.0702 0.00000
310 6.1071 0.00000
311 6.1865 0.00000
312 6.2098 0.00000
313 6.2261 0.00000
314 6.2365 0.00000
315 6.3053 0.00000
316 6.3326 0.00000
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319 6.4266 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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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.019 0.075 -0.081 -0.008 -0.033
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0.199 -0.117 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 5.976 0.046 -0.009 -1.964
-0.081 0.047 -1.968 -0.015 0.046 0.668 0.005 -0.017
-0.008 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 57678.52363 57609.51265-69216.91301 -74.91729 430.04755 -176.72179
Hartree 67599.40096 67293.74452-56909.18324 -2.00593 464.60029 -114.61174
E(xc) -2611.00243 -2609.61118 -2611.11439 0.63717 -0.11414 -0.47799
Local ************************118220.48784 86.86861 -914.39020 256.92814
n-local -799.97427 -794.57829 -781.66051 -10.77898 -5.01241 0.94938
augment 335.21802 332.07458 329.90622 0.62227 1.76788 2.03097
Kinetic 10528.87159 10478.94508 10443.90596 7.67645 27.18541 28.68956
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9572670 -23.4269482 -40.9739383 8.1022968 4.0843838 -3.2134793
in kB -12.9335713 -16.8730635 -29.5111364 5.8356115 2.9417433 -2.3144816
external PRESSURE = -19.7725904 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
-----------------------------------------------------------------------------------------------
0.469E+01 0.111E+02 0.734E+02 -.420E+01 -.103E+02 -.734E+02 -.461E+00 -.760E+00 -.211E-01 -.463E-04 -.106E-03 -.259E-03
0.241E+01 0.781E+01 0.231E+03 -.256E+01 -.761E+01 -.231E+03 0.764E-01 -.262E+00 -.298E+00 0.701E-05 -.335E-04 0.188E-03
0.470E+02 0.567E+02 -.455E+03 -.466E+02 -.579E+02 0.455E+03 -.406E+00 0.111E+01 -.778E-01 0.816E-04 -.233E-03 0.405E-03
0.240E+01 -.909E+01 0.508E+03 -.273E+01 0.118E+02 -.510E+03 0.315E+00 -.271E+01 0.147E+01 -.242E-04 -.373E-04 0.164E-03
0.168E+02 -.992E+00 -.774E+02 -.141E+02 0.227E+01 0.779E+02 -.275E+01 -.749E+00 -.106E+01 -.765E-04 -.158E-04 -.414E-03
0.818E+01 0.275E+00 0.375E+03 -.800E+01 -.923E-01 -.376E+03 -.184E+00 -.171E+00 0.302E+00 -.283E-04 -.617E-04 0.451E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.510E-05 -.494E-04 -.281E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.168E-04 -.490E-04 -.636E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.206E-04 -.277E-04 -.205E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.183E-04 0.707E-04 -.140E-03
-.333E+02 0.382E+02 -.269E+02 0.391E+02 -.412E+02 0.225E+02 -.575E+01 0.293E+01 0.440E+01 0.291E-04 -.582E-04 -.113E-04
0.447E+02 0.551E+02 -.968E+02 -.506E+02 -.598E+02 0.935E+02 0.579E+01 0.469E+01 0.327E+01 -.219E-04 -.108E-03 0.371E-04
0.461E+02 -.767E+02 -.146E+03 -.510E+02 0.834E+02 0.146E+03 0.488E+01 -.671E+01 0.425E+00 -.107E-03 -.260E-04 0.140E-03
-.242E+02 0.749E+02 -.163E+03 0.266E+02 -.827E+02 0.164E+03 -.238E+01 0.777E+01 -.514E+00 0.417E-04 0.155E-05 0.260E-03
0.366E+02 0.517E+00 -.195E+03 -.413E+02 -.345E+01 0.201E+03 0.482E+01 0.292E+01 -.602E+01 0.148E-05 0.410E-04 0.312E-03
-.913E+02 -.410E+01 -.156E+03 0.991E+02 0.466E+01 0.157E+03 -.805E+01 -.478E+00 -.820E+00 -.576E-04 0.532E-04 0.179E-03
-.521E+02 0.167E+02 -.141E+03 0.584E+02 -.197E+02 0.143E+03 -.688E+01 0.333E+01 -.172E+01 -.146E-03 0.605E-04 0.148E-03
0.286E+02 -.284E+02 -.686E+02 -.295E+02 0.285E+02 0.606E+02 0.827E+00 -.334E-01 0.815E+01 -.795E-04 0.764E-04 0.322E-03
-----------------------------------------------------------------------------------------------
-.134E+03 -.314E+02 0.101E+03 0.277E-12 0.188E-12 0.441E-12 0.134E+03 0.314E+02 -.101E+03 -.595E-03 0.999E-03 0.238E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.030685 0.087211 0.024908
3.63426 1.19171 7.19257 -0.077910 -0.055661 -0.096988
2.93424 0.84728 14.24863 -0.033869 0.003181 -0.024295
0.97123 3.85722 3.50329 -0.011408 -0.027389 -0.043289
0.90298 3.70573 10.83359 -0.017538 0.527868 -0.537567
3.41744 3.59745 5.35298 -0.004652 0.011044 -0.099238
3.36029 3.36890 12.56440 -0.046865 -0.015920 0.027474
1.24822 6.13428 8.94548 -0.101434 -0.192940 0.210779
3.69168 6.06675 7.18110 -0.038023 0.005733 0.019347
3.27800 5.74010 14.51352 0.055026 -0.004698 -0.020552
1.09875 8.71490 3.43082 -0.001991 -0.012138 -0.058314
0.85291 8.51974 10.85694 0.505420 -0.303969 0.027074
3.49687 8.47842 5.34982 -0.013904 -0.035166 -0.103691
3.37964 8.15245 12.63943 -0.024115 -0.014457 0.025383
6.08082 1.67149 9.05690 0.019895 -0.051262 -0.236262
8.46497 0.94761 7.21716 0.066942 -0.031360 -0.134201
7.92966 1.19371 14.45215 0.029535 0.011957 -0.004682
5.80672 3.57953 3.47663 0.043368 -0.015358 -0.031783
5.83939 4.12208 10.79654 -0.268390 0.861808 -0.246926
8.24510 3.37049 5.37307 0.017124 0.062377 -0.102836
8.16625 3.44585 12.55422 -0.003873 -0.009635 0.001688
6.15272 6.59847 9.01979 -0.057891 -0.083281 0.092718
8.52731 5.87548 7.14392 0.064311 0.015365 0.003941
7.99981 6.39722 15.22828 0.008208 -0.115003 -0.113719
5.87792 8.45681 3.45466 0.041687 -0.007091 -0.021928
5.74215 8.99612 10.84903 0.359296 -0.643938 0.549654
8.34349 8.26946 5.30158 -0.000766 0.010939 -0.126007
8.19926 8.35185 12.75689 0.034668 -0.027556 -0.027886
9.41446 3.77207 15.24609 -0.002951 -0.039584 0.050299
5.27766 2.07339 15.18605 0.027940 0.019304 -0.016921
5.59646 4.94494 16.27457 0.311430 -0.020777 -0.002884
0.68906 0.15158 2.41805 -0.010561 -0.018807 0.026989
0.78567 0.28331 10.26951 -0.093785 -0.034983 0.029361
2.92915 2.34931 6.28508 0.005478 0.002640 0.044765
2.92896 1.81411 12.92649 -0.057642 -0.053360 -0.023616
1.49618 2.62137 2.51760 0.004333 0.040447 0.017425
1.51343 2.69829 9.71899 -0.026732 -0.159722 -0.058162
4.06631 4.77389 6.27283 0.022050 -0.066895 -0.000441
3.50442 4.24156 13.94247 -0.038682 0.063040 -0.024222
4.52441 3.01355 4.30959 0.028341 -0.022257 0.021587
4.36128 3.65678 11.25752 -0.471406 -0.651484 1.182412
2.16173 4.24702 4.55125 -0.035534 0.020239 0.028619
1.92885 3.96630 12.03144 -0.000590 -0.002451 -0.038897
2.59657 0.68791 8.34404 0.015116 -0.004122 -0.001610
1.45653 0.69455 14.91783 -0.000372 -0.027681 -0.041609
0.12807 1.41329 7.87155 -0.025810 0.025142 -0.005959
8.72452 2.25672 15.43283 -0.000660 0.032030 -0.010146
0.48642 5.07362 2.56712 -0.004515 -0.018799 0.031046
0.68239 5.13945 10.10047 -0.276094 0.150267 -0.449725
2.99592 7.23511 6.28094 -0.013698 0.044844 0.001502
3.77378 6.71256 13.28300 -0.033555 -0.016126 -0.030613
1.60715 7.43449 2.49554 0.003192 0.004701 0.028562
1.39514 7.58721 9.65202 -0.054388 0.124665 -0.013397
4.10124 9.67208 6.28252 0.020449 -0.020779 0.033993
3.66027 9.19986 13.84850 -0.031975 0.033803 -0.011712
4.63566 7.89038 4.34491 0.009538 0.003366 0.041137
4.27747 8.48321 11.32740 0.186021 -0.085871 -0.031807
2.26703 9.11407 4.49902 -0.012497 0.024898 0.042449
1.82759 8.37253 12.16661 0.003502 -0.057543 -0.006327
2.69151 5.62938 8.39388 0.062055 0.017954 -0.060103
0.27148 6.26216 7.65740 -0.011660 0.059487 -0.072217
9.01397 5.24296 15.91983 0.016169 -0.013482 -0.009567
5.42859 9.62889 2.44543 0.011622 -0.014190 0.020035
5.59987 0.78541 10.34024 0.069109 -0.056192 0.250795
7.95691 1.90265 6.00586 -0.025820 0.019101 0.050776
7.65104 1.96198 13.02793 0.017127 0.004943 0.032485
6.33020 2.31104 2.53359 -0.014793 0.026665 0.015102
6.41125 3.16724 9.60722 0.080456 -0.050298 0.205184
8.55761 4.33848 6.64003 -0.012583 -0.085036 -0.023887
8.99450 4.17845 13.72312 0.063894 0.025097 0.012187
9.49345 3.21236 4.35201 0.045788 -0.033115 0.011643
9.21417 3.18482 11.40914 1.113155 -0.317627 -1.747176
6.97112 3.95283 4.55476 -0.038116 0.012932 0.023934
6.87356 4.24755 12.04947 0.009309 0.011138 0.004017
7.38561 0.95345 8.42688 -0.093590 0.027412 0.091565
6.50558 0.95103 15.24176 0.030519 -0.102079 -0.052243
4.94423 1.81539 7.91366 0.081449 0.017503 0.098120
3.82290 1.43783 15.49991 -0.011208 0.034165 -0.029951
5.39188 4.76836 2.47371 -0.006816 -0.005862 -0.001186
5.71996 5.64559 10.25988 -0.201946 0.058745 -0.329978
8.04192 6.78240 5.88734 -0.033291 0.036849 0.013139
8.21071 7.01029 13.70495 0.073988 0.003960 0.005145
6.37031 7.17392 2.51569 0.011554 0.021285 0.020998
6.31022 8.09821 9.62411 -0.006568 0.128685 -0.037675
8.65981 9.20799 6.59356 0.012488 -0.017745 0.032481
8.64153 9.54235 13.90893 0.017337 0.042679 -0.003920
9.59077 8.13619 4.28109 0.057665 -0.027961 0.028995
9.11864 8.07752 11.38299 -0.662432 0.501633 1.606881
7.07350 8.86620 4.48648 -0.047621 0.039108 0.009365
6.75024 8.83519 12.16226 0.035145 -0.010185 0.026856
7.55532 6.06459 8.42570 -0.026627 -0.006561 0.007003
6.58333 5.59865 15.14670 -0.010752 -0.139084 -0.098328
5.06044 6.64361 7.82687 0.014291 0.022601 -0.034775
4.17832 5.69745 15.91600 -0.074844 0.025537 0.002050
5.50662 3.31787 16.18233 0.145759 0.061510 -0.091388
5.26864 2.57868 13.61421 -0.042026 -0.113345 -0.079872
8.07433 7.57273 16.36141 -0.040720 -0.024461 0.013947
1.19181 3.55964 15.76303 0.033781 -0.005039 -0.020455
1.78944 6.31396 14.83792 0.005503 -0.014810 0.073063
6.21811 5.16045 17.79518 -0.109896 0.256894 -0.283181
3.91828 6.45663 18.53481 0.214302 -0.008059 0.638950
0.99677 1.09538 2.51430 0.003558 -0.015534 -0.015104
1.93781 2.90544 1.70088 0.007746 -0.015568 -0.007616
0.92650 5.96792 2.56807 0.010495 0.011137 -0.013293
2.03831 7.68318 1.66149 0.000734 -0.016504 0.000865
5.76374 0.82128 2.53251 0.003539 -0.014754 -0.029682
6.70644 2.57656 1.67841 0.000192 -0.011908 -0.000171
5.76637 5.69054 2.53888 0.013847 0.018210 -0.013348
6.75992 7.42664 1.66255 0.003971 -0.020058 0.001245
6.00312 2.19816 13.08261 -0.002433 -0.022829 -0.048599
0.77427 0.13178 14.50201 -0.028410 -0.011331 0.003589
7.49377 8.34765 16.28065 -0.001561 -0.019893 -0.007939
1.45717 2.61792 15.81045 0.007407 0.000869 -0.001447
1.23807 5.94904 15.55412 0.174033 -0.010066 0.099241
7.19313 5.21534 17.86014 -0.307124 0.087002 -0.023197
4.79160 6.03187 18.72091 -0.558582 0.345384 -0.141561
3.85278 6.44559 17.56198 -0.098049 0.046278 0.113306
-----------------------------------------------------------------------------------
total drift: 0.035014 0.070199 0.004855
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8268625472 eV
energy without entropy= -846.8384584119 energy(sigma->0) = -846.83072784
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.504 2.124
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.148
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 0.620 0.961 0.487 2.068
11 0.627 0.983 0.505 2.115
12 0.619 0.978 0.513 2.110
13 0.619 0.975 0.508 2.102
14 0.621 0.979 0.510 2.111
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 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.470 2.035
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.943
29 0.624 0.958 0.475 2.056
30 0.630 0.984 0.501 2.115
31 0.622 0.961 0.483 2.066
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 2.980 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 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
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 1.234 2.985 0.006 4.225
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 4.236
58 1.234 2.992 0.005 4.231
59 1.232 2.989 0.005 4.226
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.947 0.006 4.194
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 2.992 0.007 4.241
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 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.957 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.245 2.971 0.008 4.223
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 2.975 0.005 4.210
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.236 2.973 0.006 4.214
95 1.234 2.997 0.005 4.236
96 1.245 2.985 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.241 2.966 0.010 4.217
100 1.240 2.957 0.010 4.207
101 1.248 2.937 0.015 4.200
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 0.148 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 0.149 0.006 0.000 0.156
115 0.149 0.006 0.000 0.155
116 0.151 0.006 0.000 0.157
117 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 108.12 239.33 16.12 363.57
total amount of memory used by VASP MPI-rank0 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. 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): 1052.344
User time (sec): 861.639
System time (sec): 190.705
Elapsed time (sec): 1053.403
Maximum memory used (kb): 945240.
Average memory used (kb): N/A
Minor page faults: 297633
Major page faults: 0
Voluntary context switches: 23287