iterations/neb0_image03_iter74_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 00:10:21
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.337 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.836 0.539- 57 1.62 51 1.62 55 1.62 59 1.63
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 0.655 0.649- 92 1.63 97 1.64 82 1.65 62 1.69
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.858 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.967 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.542 0.212 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.576 0.509 0.692- 92 1.63 95 1.63 94 1.64 100 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 0.298 0.185 0.551- 3 1.64 7 1.66
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.359 0.436 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.148 0.071 0.636- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 17 1.65 29 1.67
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.387 0.689 0.566- 14 1.62 10 1.64
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.591- 3 1.62 14 1.62
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.856 0.519- 14 1.63 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 1.69
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.203 0.557- 17 1.64 21 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.925 0.429 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.706 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.096 0.650- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.391 0.149 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 0.846 0.720 0.585- 28 1.64 24 1.65
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.980 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.67
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.906 0.519- 28 1.64 26 1.67
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.678 0.570 0.643- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.586 0.679- 31 1.64 10 1.66
95 0.570 0.341 0.689- 30 1.62 31 1.63
96 0.538 0.260 0.580- 110 0.98 30 1.65
97 0.827 0.774 0.698- 112 0.97 24 1.64
98 0.124 0.365 0.672- 113 0.98 29 1.62
99 0.186 0.649 0.635- 114 0.97 10 1.63
100 0.633 0.543 0.757- 115 0.97 31 1.64
101 0.399 0.654 0.795- 117 0.97 116 0.98
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.616 0.224 0.558- 96 0.98
111 0.078 0.013 0.619- 45 0.98
112 0.770 0.855 0.695- 97 0.97
113 0.150 0.268 0.675- 98 0.98
114 0.136 0.610 0.667- 99 0.97
115 0.733 0.542 0.761- 100 0.97
116 0.495 0.627 0.801- 101 0.98
117 0.395 0.658 0.754- 101 0.97
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
0.299792990 0.087205780 0.607795610
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344372130 0.344962660 0.536049450
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337271340 0.589694600 0.619072350
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346615870 0.836444670 0.539307260
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814142690 0.123057360 0.617017840
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838684210 0.354626400 0.536030920
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.822503220 0.654705790 0.649088290
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.842128460 0.857795090 0.544436560
0.967112440 0.387027140 0.650838010
0.541811300 0.212300420 0.647473620
0.575619690 0.508544460 0.692215270
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.297804260 0.185486470 0.551072370
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358522930 0.435841410 0.594623530
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.198017460 0.407311050 0.513299480
0.266469850 0.070596270 0.356161400
0.148186140 0.070623760 0.636270370
0.013143400 0.145037230 0.335993460
0.894857090 0.232352260 0.659045370
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387458270 0.688684350 0.566472560
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.374481260 0.944326960 0.590880080
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187161130 0.856411270 0.519260870
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925753570 0.537268710 0.679801850
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785362300 0.202687050 0.556510970
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.925065860 0.429185100 0.585725250
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705615270 0.436276400 0.514384010
0.757940430 0.097847130 0.359697430
0.667481400 0.096417780 0.650201360
0.507396410 0.186302410 0.337791170
0.391387920 0.149331240 0.661063840
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.846236290 0.719840640 0.584672990
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.887242590 0.980070040 0.593650880
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692909130 0.906464320 0.519195340
0.775356140 0.622372230 0.359647080
0.678310840 0.570322870 0.643426710
0.519321740 0.681792840 0.334086530
0.429709050 0.585841650 0.678549980
0.569688650 0.341080070 0.689302490
0.538206360 0.260475190 0.579786700
0.826848630 0.774283100 0.698110740
0.123596520 0.365068060 0.672366740
0.185793870 0.649000480 0.634845260
0.633466200 0.542823710 0.756606470
0.399459140 0.654257220 0.795144170
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
0.615755630 0.224230290 0.557520140
0.077541720 0.012874550 0.618855650
0.769601610 0.855464400 0.694674690
0.150185090 0.268388750 0.674662690
0.135616450 0.609569550 0.666817790
0.732874060 0.542222510 0.760683640
0.494893500 0.626556570 0.801369100
0.394741260 0.657831390 0.753953900
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
0.29979299 0.08720578 0.60779561
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34437213 0.34496266 0.53604945
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33727134 0.58969460 0.61907235
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34661587 0.83644467 0.53930726
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81414269 0.12305736 0.61701784
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83868421 0.35462640 0.53603092
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82250322 0.65470579 0.64908829
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84212846 0.85779509 0.54443656
0.96711244 0.38702714 0.65083801
0.54181130 0.21230042 0.64747362
0.57561969 0.50854446 0.69221527
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29780426 0.18548647 0.55107237
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35852293 0.43584141 0.59462353
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19801746 0.40731105 0.51329948
0.26646985 0.07059627 0.35616140
0.14818614 0.07062376 0.63627037
0.01314340 0.14503723 0.33599346
0.89485709 0.23235226 0.65904537
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38745827 0.68868435 0.56647256
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37448126 0.94432696 0.59088008
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18716113 0.85641127 0.51926087
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92575357 0.53726871 0.67980185
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78536230 0.20268705 0.55651097
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92506586 0.42918510 0.58572525
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70561527 0.43627640 0.51438401
0.75794043 0.09784713 0.35969743
0.66748140 0.09641778 0.65020136
0.50739641 0.18630241 0.33779117
0.39138792 0.14933124 0.66106384
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84623629 0.71984064 0.58467299
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88724259 0.98007004 0.59365088
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69290913 0.90646432 0.51919534
0.77535614 0.62237223 0.35964708
0.67831084 0.57032287 0.64342671
0.51932174 0.68179284 0.33408653
0.42970905 0.58584165 0.67854998
0.56968865 0.34108007 0.68930249
0.53820636 0.26047519 0.57978670
0.82684863 0.77428310 0.69811074
0.12359652 0.36506806 0.67236674
0.18579387 0.64900048 0.63484526
0.63346620 0.54282371 0.75660647
0.39945914 0.65425722 0.79514417
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
0.61575563 0.22423029 0.55752014
0.07754172 0.01287455 0.61885565
0.76960161 0.85546440 0.69467469
0.15018509 0.26838875 0.67466269
0.13561645 0.60956955 0.66681779
0.73287406 0.54222251 0.76068364
0.49489350 0.62655657 0.80136910
0.39474126 0.65783139 0.75395390
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.92127883 0.84976103 14.23924106
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35567223 3.36142655 12.55839498
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28647986 5.74617288 14.50342891
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37753595 8.15058453 12.63471791
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93326690 1.19911029 14.45529651
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.17240732 3.45559312 12.55796086
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.01473458 6.37966272 15.20663275
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20596920 8.35862985 12.75488551
9.42385309 3.77131630 15.24762463
5.27958269 2.06872323 15.16880478
5.60902246 4.95541995 16.21699784
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.90190001 1.80743952 12.91034714
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49356216 4.24697817 13.93064978
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92954550 3.96896921 12.02541596
2.59656749 0.68791265 8.34403531
1.44397317 0.68818052 14.90633862
0.12807350 1.41328918 7.87154726
8.71977384 2.26411477 15.43990403
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77551737 6.71076069 13.27113786
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.64906523 9.20182408 13.84294943
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82375794 8.34514547 12.16507750
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.02083903 5.23531824 15.92618021
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65282157 1.97504748 13.03776092
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.01413776 4.18211695 13.72218372
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87574099 4.25121685 12.05082398
7.38561409 0.95345375 8.42687629
6.50415236 0.93952570 15.23270940
4.94423299 1.81539030 7.91366344
3.81380914 1.45513139 15.48719210
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.24599721 7.01435755 13.69753171
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64557571 9.55011609 13.90786285
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75192829 8.83287840 12.16354228
7.55531834 6.06459417 8.42569670
6.60967788 5.55740855 15.07399507
5.06043722 6.64360761 7.82687232
4.18722249 5.70862851 15.89685180
5.55122851 3.32359335 16.14875816
5.24445500 2.53815360 13.58305728
8.05707764 7.54486230 16.35511502
1.20436404 3.55734000 15.75199283
1.81043492 6.32406836 14.87295160
6.17269736 5.28944793 17.72553427
3.89245769 6.37529171 18.62838317
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
6.00011990 2.18497170 13.06140343
0.75559133 0.12545374 14.49835213
7.49924436 8.33591886 16.27461634
1.46345158 2.61526586 15.80578161
1.32149009 5.93984076 15.62199380
7.14135936 5.28358965 17.82105290
4.82240063 6.10536772 18.77421884
3.84648515 6.41011957 17.66339070
--------------------------------------------------------------------------------------------------------
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 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236922E+04 (-0.2386819E+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 = 46263.03469983
-Hartree energ DENC = -76365.42485393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19941860
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01780422
eigenvalues EBANDS = -1933.96490981
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.92207532 eV
energy without entropy = 4236.90427110 energy(sigma->0) = 4236.91614058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4668295E+04 (-0.4568397E+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 = 46263.03469983
-Hartree energ DENC = -76365.42485393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19941860
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02302253
eigenvalues EBANDS = -6602.26544601
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.37324257 eV
energy without entropy = -431.39626510 energy(sigma->0) = -431.38091675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5118969E+03 (-0.5097064E+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 = 46263.03469983
-Hartree energ DENC = -76365.42485393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19941860
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01305890
eigenvalues EBANDS = -7114.15239254
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.27015272 eV
energy without entropy = -943.28321163 energy(sigma->0) = -943.27450569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1215285E+02 (-0.1210772E+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 = 46263.03469983
-Hartree energ DENC = -76365.42485393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19941860
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01287994
eigenvalues EBANDS = -7126.30506393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.42300308 eV
energy without entropy = -955.43588302 energy(sigma->0) = -955.42729639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3990301E+00 (-0.3985071E+00)
number of electron 559.9999780 magnetization
augmentation part 51.8876605 magnetization
Broyden mixing:
rms(total) = 0.81267E+01 rms(broyden)= 0.81210E+01
rms(prec ) = 0.84380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46263.03469983
-Hartree energ DENC = -76365.42485393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19941860
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01283529
eigenvalues EBANDS = -7126.70404940
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.82203320 eV
energy without entropy = -955.83486849 energy(sigma->0) = -955.82631163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080218E+03 (-0.4702533E+02)
number of electron 559.9999822 magnetization
augmentation part 42.2526047 magnetization
Broyden mixing:
rms(total) = 0.37653E+01 rms(broyden)= 0.37630E+01
rms(prec ) = 0.37980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
1.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46263.03469983
-Hartree energ DENC = -77667.81751774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.12132181
PAW double counting = 45928.55808603 -45531.92843685
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5776.49715356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.80023367 eV
energy without entropy = -847.81182949 energy(sigma->0) = -847.80409894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4660210E+00 (-0.1448570E+01)
number of electron 559.9999825 magnetization
augmentation part 41.5702680 magnetization
Broyden mixing:
rms(total) = 0.14616E+01 rms(broyden)= 0.14614E+01
rms(prec ) = 0.14896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
1.2788 1.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46263.03469983
-Hartree energ DENC = -77875.02400460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.31061883
PAW double counting = 65632.68396707 -65235.73817885
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5580.33008175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.33421263 eV
energy without entropy = -847.34580848 energy(sigma->0) = -847.33807791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3356895E+00 (-0.9684378E-01)
number of electron 559.9999824 magnetization
augmentation part 41.7840217 magnetization
Broyden mixing:
rms(total) = 0.59342E+00 rms(broyden)= 0.59340E+00
rms(prec ) = 0.61068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
1.0864 1.0864 2.4983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46263.03469983
-Hartree energ DENC = -77970.14748664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.26136931
PAW double counting = 75673.80252990 -75276.91717660
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.76122578
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99852313 eV
energy without entropy = -847.01011899 energy(sigma->0) = -847.00238841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4789120E-01 (-0.4067353E-01)
number of electron 559.9999824 magnetization
augmentation part 41.7090527 magnetization
Broyden mixing:
rms(total) = 0.85390E-01 rms(broyden)= 0.85343E-01
rms(prec ) = 0.96014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
2.5210 1.0376 1.0376 1.4025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46263.03469983
-Hartree energ DENC = -78092.59491627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16792141
PAW double counting = 83519.46645195 -83123.15603211
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5371.59752357
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95063193 eV
energy without entropy = -846.96222779 energy(sigma->0) = -846.95449722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6809605E-02 (-0.7453316E-02)
number of electron 559.9999824 magnetization
augmentation part 41.6653817 magnetization
Broyden mixing:
rms(total) = 0.59887E-01 rms(broyden)= 0.59857E-01
rms(prec ) = 0.68030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
2.5539 1.6569 1.0267 1.0267 0.6444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46263.03469983
-Hartree energ DENC = -78115.31396736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72647840
PAW double counting = 83096.43438387 -82700.08780388
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5349.47999925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95744153 eV
energy without entropy = -846.96903740 energy(sigma->0) = -846.96130682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5185141E-04 (-0.6860110E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6791100 magnetization
Broyden mixing:
rms(total) = 0.34216E-01 rms(broyden)= 0.34213E-01
rms(prec ) = 0.42959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.5056 2.2301 1.0357 1.0357 1.0053 1.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46263.03469983
-Hartree energ DENC = -78125.49855678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82680232
PAW double counting = 82886.94772532 -82490.52057927
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5339.47635166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95749338 eV
energy without entropy = -846.96908925 energy(sigma->0) = -846.96135867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1511007E-02 (-0.6930072E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6792514 magnetization
Broyden mixing:
rms(total) = 0.11938E-01 rms(broyden)= 0.11926E-01
rms(prec ) = 0.21012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
2.9426 2.5226 1.1451 1.1451 0.9017 0.9189 0.9189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46263.03469983
-Hartree energ DENC = -78141.84935986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96746717
PAW double counting = 82565.81436471 -82169.32235193
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5323.33259117
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95900439 eV
energy without entropy = -846.97060026 energy(sigma->0) = -846.96286968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3789802E-02 (-0.4557661E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6845352 magnetization
Broyden mixing:
rms(total) = 0.13550E-01 rms(broyden)= 0.13544E-01
rms(prec ) = 0.17645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
3.1206 2.5428 1.1325 1.1325 1.1460 1.1460 0.8967 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46263.03469983
-Hartree energ DENC = -78154.19580342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03575959
PAW double counting = 82461.40211232 -82064.85975582
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5311.10857354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96279419 eV
energy without entropy = -846.97439006 energy(sigma->0) = -846.96665948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4490556E-02 (-0.3041849E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6844314 magnetization
Broyden mixing:
rms(total) = 0.94173E-02 rms(broyden)= 0.94089E-02
rms(prec ) = 0.12222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5766
3.4433 2.4802 2.0381 1.1303 1.1303 0.9056 1.0396 1.0109 1.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46263.03469983
-Hartree energ DENC = -78161.36074200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05951795
PAW double counting = 82511.08167639 -82114.53757343
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5303.97363035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96728475 eV
energy without entropy = -846.97888061 energy(sigma->0) = -846.97115004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4609094E-02 (-0.1074552E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6820085 magnetization
Broyden mixing:
rms(total) = 0.33427E-02 rms(broyden)= 0.33367E-02
rms(prec ) = 0.54182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7019
4.7651 2.7492 2.4953 1.0882 1.0882 1.0709 1.0709 0.9042 0.9042 0.8827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46263.03469983
-Hartree energ DENC = -78168.94135639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09348682
PAW double counting = 82598.91407878 -82202.37817975
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5296.42338999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97189384 eV
energy without entropy = -846.98348971 energy(sigma->0) = -846.97575913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2565384E-02 (-0.4476014E-04)
number of electron 559.9999824 magnetization
augmentation part 41.6808786 magnetization
Broyden mixing:
rms(total) = 0.36350E-02 rms(broyden)= 0.36336E-02
rms(prec ) = 0.43349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7213
5.3340 2.8306 2.4703 1.0530 1.0530 1.2746 1.0112 1.0112 1.0927 0.8706
0.9328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46263.03469983
-Hartree energ DENC = -78173.46955736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09871064
PAW double counting = 82625.95840460 -82229.42671886
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5291.89876494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97445923 eV
energy without entropy = -846.98605509 energy(sigma->0) = -846.97832452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1125150E-02 (-0.2186533E-04)
number of electron 559.9999824 magnetization
augmentation part 41.6808846 magnetization
Broyden mixing:
rms(total) = 0.25678E-02 rms(broyden)= 0.25660E-02
rms(prec ) = 0.30392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7044
5.6097 2.8216 2.4546 1.4588 1.0197 1.0197 1.1494 1.1494 1.0466 1.0466
0.8383 0.8383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46263.03469983
-Hartree energ DENC = -78174.66424640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09335444
PAW double counting = 82609.48558839 -82212.95474659
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.69900091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97558438 eV
energy without entropy = -846.98718024 energy(sigma->0) = -846.97944967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.6893071E-03 (-0.3197601E-05)
number of electron 559.9999824 magnetization
augmentation part 41.6812118 magnetization
Broyden mixing:
rms(total) = 0.13877E-02 rms(broyden)= 0.13874E-02
rms(prec ) = 0.17684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8491
6.7320 3.1541 2.4955 2.4955 0.9753 0.9753 1.1772 1.1772 0.8809 1.0142
1.0142 0.9735 0.9735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46263.03469983
-Hartree energ DENC = -78175.33258682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09006131
PAW double counting = 82598.69737243 -82202.16673806
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.02784924
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97627368 eV
energy without entropy = -846.98786955 energy(sigma->0) = -846.98013897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5618273E-03 (-0.4176188E-05)
number of electron 559.9999824 magnetization
augmentation part 41.6815174 magnetization
Broyden mixing:
rms(total) = 0.66797E-03 rms(broyden)= 0.66709E-03
rms(prec ) = 0.83678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8557
7.0832 3.4500 2.6209 2.4863 0.9905 0.9905 1.1899 1.1899 1.0194 1.0194
1.1029 1.1029 0.8670 0.8670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46263.03469983
-Hartree energ DENC = -78176.07268869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08789951
PAW double counting = 82592.89177352 -82196.36189209
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.28539444
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97683551 eV
energy without entropy = -846.98843138 energy(sigma->0) = -846.98070080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1147335E-03 (-0.3010171E-05)
number of electron 559.9999824 magnetization
augmentation part 41.6812588 magnetization
Broyden mixing:
rms(total) = 0.67472E-03 rms(broyden)= 0.67370E-03
rms(prec ) = 0.75300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8260
7.3592 3.6323 2.8248 2.4800 1.2229 1.2229 0.9818 0.9818 1.2645 1.0191
1.0191 0.9066 0.9066 0.7839 0.7839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46263.03469983
-Hartree energ DENC = -78176.26445554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09038419
PAW double counting = 82594.16331357 -82197.63344203
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.09621712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97695024 eV
energy without entropy = -846.98854611 energy(sigma->0) = -846.98081553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3850489E-04 (-0.3562395E-06)
number of electron 559.9999824 magnetization
augmentation part 41.6814012 magnetization
Broyden mixing:
rms(total) = 0.58818E-03 rms(broyden)= 0.58814E-03
rms(prec ) = 0.63503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8267
7.3778 3.8107 2.8201 2.4501 1.8011 0.9720 0.9720 1.1838 1.1838 1.0494
1.0494 0.8788 0.8788 0.8646 0.9677 0.9677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46263.03469983
-Hartree energ DENC = -78176.32614803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09028153
PAW double counting = 82593.42070481 -82196.88971299
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.03558076
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97698875 eV
energy without entropy = -846.98858462 energy(sigma->0) = -846.98085404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1897526E-04 (-0.2072055E-06)
number of electron 559.9999824 magnetization
augmentation part 41.6814390 magnetization
Broyden mixing:
rms(total) = 0.27547E-03 rms(broyden)= 0.27536E-03
rms(prec ) = 0.31024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8976
7.7025 4.6545 2.9485 2.4987 2.2819 0.9917 0.9917 1.1540 1.1540 1.0085
1.0085 1.1121 1.0336 1.0336 0.9860 0.8499 0.8499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46263.03469983
-Hartree energ DENC = -78176.37119137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09082676
PAW double counting = 82595.87362573 -82199.34211803
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.99161751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97700773 eV
energy without entropy = -846.98860359 energy(sigma->0) = -846.98087301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8808500E-05 (-0.1612410E-06)
number of electron 559.9999824 magnetization
augmentation part 41.6814390 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46263.03469983
-Hartree energ DENC = -78176.43947393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09172636
PAW double counting = 82596.43652091 -82199.90479510
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.92446146
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97701653 eV
energy without entropy = -846.98861240 energy(sigma->0) = -846.98088182
--------------------------------------------------------------------------------------------------------
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 -90.3493 2 -90.3212 3 -90.2735 4 -89.9540 5 -90.0904
6 -90.2303 7 -90.4536 8 -90.1951 9 -90.2574 10 -90.2389
11 -89.9266 12 -90.4837 13 -90.2176 14 -90.3873 15 -90.4872
16 -90.3035 17 -91.2483 18 -89.9684 19 -90.4375 20 -90.2020
21 -90.5195 22 -90.2687 23 -90.1875 24 -90.7187 25 -89.9478
26 -90.6292 27 -90.1958 28 -91.2343 29 -90.8241 30 -90.6970
31 -90.5506 32 -75.4382 33 -76.3885 34 -76.1668 35 -76.0412
36 -76.4504 37 -76.1539 38 -76.1563 39 -75.9656 40 -76.0658
41 -76.2840 42 -76.0746 43 -75.7442 44 -76.2243 45 -76.3545
46 -76.2274 47 -76.8129 48 -75.4656 49 -75.9987 50 -76.1151
51 -76.2203 52 -76.4179 53 -76.2050 54 -76.1745 55 -76.2307
56 -76.0536 57 -76.3834 58 -76.0547 59 -76.3845 60 -76.1372
61 -76.0863 62 -76.5530 63 -75.4681 64 -76.5498 65 -76.1489
66 -76.9901 67 -76.5039 68 -76.4637 69 -76.1307 70 -76.6664
71 -76.0767 72 -76.4074 73 -76.0615 74 -76.5858 75 -76.3007
76 -76.8369 77 -76.3153 78 -76.4262 79 -75.4916 80 -76.1405
81 -76.1005 82 -76.5671 83 -76.4863 84 -76.2779 85 -76.1762
86 -77.0192 87 -76.0523 88 -76.5717 89 -76.0440 90 -76.5441
91 -76.2006 92 -76.3202 93 -76.2097 94 -76.4029 95 -76.6171
96 -76.6030 97 -76.3875 98 -76.4117 99 -76.0467 100 -76.4095
101 -74.4531 102 -38.9254 103 -40.6568 104 -38.9602 105 -40.6102
106 -38.9400 107 -40.7064 108 -38.9668 109 -40.6860 110 -40.5145
111 -40.3490 112 -40.6360 113 -40.2991 114 -40.1283 115 -40.6293
116 -38.4074 117 -38.6436
E-fermi : -1.0344 XC(G=0): -6.1399 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.8986 2.00000
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250 -3.3093 2.00000
251 -3.2708 2.00000
252 -3.2649 2.00000
253 -3.2536 2.00000
254 -3.2158 2.00000
255 -3.2027 2.00000
256 -3.1819 2.00000
257 -3.1509 2.00000
258 -3.1352 2.00000
259 -3.1113 2.00000
260 -3.0949 2.00000
261 -3.0708 2.00000
262 -3.0509 2.00000
263 -3.0398 2.00000
264 -3.0189 2.00000
265 -3.0080 2.00000
266 -2.9803 2.00000
267 -2.9612 2.00000
268 -2.8985 2.00000
269 -2.8782 2.00000
270 -2.8593 2.00000
271 -2.8244 2.00000
272 -2.7565 2.00000
273 -2.7183 2.00000
274 -2.7036 2.00000
275 -2.6703 2.00000
276 -2.5606 2.00000
277 -2.5047 2.00000
278 -2.4877 2.00000
279 -2.4266 2.00000
280 -1.2028 1.99995
281 2.5177 -0.00000
282 3.1326 -0.00000
283 3.6236 -0.00000
284 4.0502 -0.00000
285 4.3482 0.00000
286 4.4721 0.00000
287 4.5056 0.00000
288 4.5439 0.00000
289 4.6101 0.00000
290 4.8306 0.00000
291 4.8568 0.00000
292 5.1419 0.00000
293 5.1472 0.00000
294 5.1764 0.00000
295 5.2305 0.00000
296 5.2733 0.00000
297 5.3383 0.00000
298 5.3888 0.00000
299 5.4517 0.00000
300 5.5086 0.00000
301 5.6031 0.00000
302 5.6227 0.00000
303 5.7053 0.00000
304 5.7439 0.00000
305 5.8494 0.00000
306 5.9026 0.00000
307 5.9709 0.00000
308 6.0065 0.00000
309 6.0722 0.00000
310 6.1239 0.00000
311 6.1897 0.00000
312 6.2125 0.00000
313 6.2225 0.00000
314 6.2518 0.00000
315 6.3147 0.00000
316 6.3342 0.00000
317 6.3580 0.00000
318 6.4057 0.00000
319 6.4414 0.00000
320 6.4990 0.00000
321 6.5225 0.00000
322 6.5585 0.00000
323 6.5698 0.00000
324 6.6057 0.00000
325 6.6137 0.00000
326 6.6495 0.00000
327 6.6840 0.00000
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332 6.8235 0.00000
333 6.8467 0.00000
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335 6.8872 0.00000
336 6.9304 0.00000
337 6.9724 0.00000
338 7.0040 0.00000
339 7.0492 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9872 2.00000
3 -21.8330 2.00000
4 -21.7585 2.00000
5 -21.7256 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.215 26.813 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.813 37.422 -0.003 -0.000 -0.002 -0.006 -0.000 -0.003
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-0.000 -0.000 -0.001 7.989 -0.000 -0.001 14.910 -0.001
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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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0.019 -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 57917.82855 57770.54977-69425.53232 -60.41609 449.85623 -205.19312
Hartree 67825.78165 67463.96535-57113.18746 5.78781 476.71307 -136.72107
E(xc) -2611.13380 -2609.80812 -2611.30353 0.68104 -0.13006 -0.48208
Local ************************118633.97900 66.63945 -947.01836 307.97526
n-local -799.87802 -794.59553 -781.42598 -10.73949 -4.41971 0.80639
augment 335.05893 332.19032 329.83323 0.46497 1.71954 2.02967
Kinetic 10528.27540 10481.32370 10444.56427 5.00496 25.89282 28.76534
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8477249 -23.7499497 -39.4755903 7.4226491 2.6135248 -2.8196112
in kB -12.1344330 -17.1057026 -28.4319638 5.3461010 1.8823694 -2.0308014
external PRESSURE = -19.2240331 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
-----------------------------------------------------------------------------------------------
0.486E+01 0.113E+02 0.739E+02 -.435E+01 -.104E+02 -.739E+02 -.471E+00 -.788E+00 -.161E-01 -.524E-04 -.110E-03 -.246E-03
0.236E+01 0.785E+01 0.232E+03 -.251E+01 -.764E+01 -.232E+03 0.762E-01 -.262E+00 -.295E+00 0.133E-04 -.301E-04 0.205E-03
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0.243E+01 -.907E+01 0.508E+03 -.275E+01 0.118E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 -.216E-04 -.293E-04 0.161E-03
0.179E+02 -.608E+00 -.763E+02 -.151E+02 0.195E+01 0.770E+02 -.294E+01 -.807E+00 -.125E+01 -.854E-04 -.316E-04 -.414E-03
0.816E+01 0.293E+00 0.376E+03 -.799E+01 -.106E+00 -.376E+03 -.184E+00 -.173E+00 0.301E+00 -.246E-04 -.618E-04 0.454E-03
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-.145E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.650E-05 -.430E-04 -.334E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 0.178E-04 -.406E-04 -.858E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.184E-04 -.189E-04 -.107E-04
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.188E-04 0.701E-04 -.155E-03
-.349E+02 0.367E+02 -.271E+02 0.408E+02 -.395E+02 0.228E+02 -.590E+01 0.272E+01 0.431E+01 0.317E-04 -.540E-04 -.208E-04
0.442E+02 0.549E+02 -.981E+02 -.500E+02 -.596E+02 0.949E+02 0.581E+01 0.466E+01 0.318E+01 -.145E-04 -.915E-04 0.458E-04
0.443E+02 -.783E+02 -.147E+03 -.491E+02 0.851E+02 0.146E+03 0.470E+01 -.686E+01 0.419E+00 -.932E-04 -.381E-04 0.143E-03
-.239E+02 0.753E+02 -.164E+03 0.262E+02 -.832E+02 0.165E+03 -.234E+01 0.781E+01 -.566E+00 0.392E-04 0.151E-04 0.268E-03
0.343E+02 0.264E+01 -.200E+03 -.385E+02 -.574E+01 0.206E+03 0.433E+01 0.312E+01 -.634E+01 0.158E-04 0.370E-04 0.313E-03
-.912E+02 0.139E+00 -.160E+03 0.994E+02 -.486E-01 0.161E+03 -.820E+01 -.252E-01 -.109E+01 -.479E-04 0.456E-04 0.188E-03
-.597E+02 0.496E+01 -.137E+03 0.671E+02 -.715E+01 0.138E+03 -.768E+01 0.225E+01 -.140E+01 -.139E-03 0.403E-04 0.141E-03
0.276E+02 -.292E+02 -.638E+02 -.285E+02 0.297E+02 0.550E+02 0.653E+00 -.373E+00 0.842E+01 -.851E-04 0.553E-04 0.294E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.350E+02 0.995E+02 0.242E-12 -.853E-13 -.370E-11 0.140E+03 0.350E+02 -.995E+02 -.379E-03 0.865E-03 0.235E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.039812 0.110965 0.015702
3.63426 1.19171 7.19257 -0.079753 -0.055393 -0.099927
2.92128 0.84976 14.23924 -0.014976 -0.014744 -0.002262
0.97123 3.85722 3.50329 -0.010978 -0.026965 -0.043059
0.90298 3.70573 10.83359 -0.072211 0.532036 -0.621274
3.41744 3.59745 5.35298 -0.004798 0.013177 -0.098325
3.35567 3.36143 12.55839 -0.028978 0.007881 0.057548
1.24822 6.13428 8.94548 -0.105285 -0.189139 0.228632
3.69168 6.06675 7.18110 -0.043298 0.004148 0.024596
3.28648 5.74617 14.50343 -0.019615 -0.023348 -0.014786
1.09875 8.71490 3.43082 -0.001673 -0.013014 -0.057528
0.85291 8.51974 10.85694 0.483946 -0.385524 -0.017909
3.49687 8.47842 5.34982 -0.015176 -0.037490 -0.102514
3.37754 8.15058 12.63472 -0.026854 0.004496 0.056804
6.08082 1.67149 9.05690 0.023568 -0.043472 -0.244937
8.46497 0.94761 7.21716 0.067304 -0.032216 -0.137797
7.93327 1.19911 14.45530 -0.014937 0.006304 0.009548
5.80672 3.57953 3.47663 0.042876 -0.014492 -0.030626
5.83939 4.12208 10.79654 -0.238499 0.871286 -0.191995
8.24510 3.37049 5.37307 0.017988 0.064694 -0.101618
8.17241 3.45559 12.55796 -0.024433 -0.013759 -0.010788
6.15272 6.59847 9.01979 -0.057299 -0.092378 0.091113
8.52731 5.87548 7.14392 0.071003 0.016392 0.007725
8.01473 6.37966 15.20663 -0.009548 -0.049571 -0.064903
5.87792 8.45681 3.45466 0.041382 -0.007521 -0.019889
5.74215 8.99612 10.84903 0.387598 -0.657671 0.572901
8.34349 8.26946 5.30158 -0.000255 0.008614 -0.124995
8.20597 8.35863 12.75489 0.006449 -0.085315 0.006676
9.42385 3.77132 15.24762 -0.004629 0.002402 0.041184
5.27958 2.06872 15.16880 0.010002 0.021840 -0.014283
5.60902 4.95542 16.21700 0.083591 0.054896 -0.025405
0.68906 0.15158 2.41805 -0.010857 -0.018695 0.026331
0.78567 0.28331 10.26951 -0.077243 -0.056194 0.070199
2.92915 2.34931 6.28508 0.005963 0.001275 0.045327
2.90190 1.80744 12.91035 -0.023371 0.029036 0.015090
1.49618 2.62137 2.51760 0.004146 0.040074 0.017287
1.51343 2.69829 9.71899 -0.030105 -0.181479 -0.074443
4.06631 4.77389 6.27283 0.022818 -0.068211 -0.002186
3.49356 4.24698 13.93065 0.077673 -0.102655 -0.018985
4.52441 3.01355 4.30959 0.028825 -0.022672 0.020949
4.36128 3.65678 11.25752 -0.450947 -0.657040 1.128831
2.16173 4.24702 4.55125 -0.035641 0.019780 0.028099
1.92955 3.96897 12.02542 0.022442 0.017137 -0.000234
2.59657 0.68791 8.34404 0.014323 -0.006142 0.000495
1.44397 0.68818 14.90634 0.013513 -0.003667 0.009547
0.12807 1.41329 7.87155 -0.026053 0.021295 -0.002762
8.71977 2.26411 15.43990 0.023015 -0.009837 -0.008236
0.48642 5.07362 2.56712 -0.004840 -0.018771 0.031075
0.68239 5.13945 10.10047 -0.288926 0.160869 -0.472009
2.99592 7.23511 6.28094 -0.012793 0.046746 -0.000717
3.77552 6.71076 13.27114 -0.008582 0.029493 -0.063966
1.60715 7.43449 2.49554 0.003016 0.005184 0.028476
1.39514 7.58721 9.65202 -0.061936 0.129107 -0.049959
4.10124 9.67208 6.28252 0.020858 -0.019689 0.034651
3.64907 9.20182 13.84295 -0.006441 0.022948 0.003851
4.63566 7.89038 4.34491 0.010368 0.003820 0.039982
4.27747 8.48321 11.32740 0.216266 -0.044572 -0.089499
2.26703 9.11407 4.49902 -0.012529 0.025333 0.041940
1.82376 8.34515 12.16508 -0.014513 0.047929 -0.016015
2.69151 5.62938 8.39388 0.067585 0.017758 -0.065994
0.27148 6.26216 7.65740 -0.017028 0.058836 -0.079791
9.02084 5.23532 15.92618 -0.046438 -0.003547 -0.015192
5.42859 9.62889 2.44543 0.011787 -0.013973 0.018854
5.59987 0.78541 10.34024 0.071856 -0.062432 0.263002
7.95691 1.90265 6.00586 -0.025873 0.018010 0.051800
7.65282 1.97505 13.03776 0.001657 0.010698 0.008835
6.33020 2.31104 2.53359 -0.014572 0.025987 0.014271
6.41125 3.16724 9.60722 0.083782 -0.051329 0.211048
8.55761 4.33848 6.64003 -0.013810 -0.087140 -0.025780
9.01414 4.18212 13.72218 0.031657 0.009500 -0.020327
9.49345 3.21236 4.35201 0.045556 -0.033565 0.011326
9.21417 3.18482 11.40914 1.093724 -0.322455 -1.746669
6.97112 3.95283 4.55476 -0.038556 0.012501 0.023031
6.87574 4.25122 12.05082 -0.009346 -0.004006 -0.015119
7.38561 0.95345 8.42688 -0.095642 0.026918 0.094342
6.50415 0.93953 15.23271 -0.006760 -0.007215 -0.048539
4.94423 1.81539 7.91366 0.083293 0.016353 0.101225
3.81381 1.45513 15.48719 -0.008269 0.017725 -0.044038
5.39188 4.76836 2.47371 -0.006354 -0.005756 -0.001598
5.71996 5.64559 10.25988 -0.202757 0.059323 -0.332846
8.04192 6.78240 5.88734 -0.034254 0.038251 0.011319
8.24600 7.01436 13.69753 0.024381 0.016514 -0.000426
6.37031 7.17392 2.51569 0.011830 0.021342 0.019988
6.31022 8.09821 9.62411 -0.009452 0.137244 -0.030365
8.65981 9.20799 6.59356 0.012067 -0.016397 0.033062
8.64558 9.55012 13.90786 0.023739 0.022238 -0.018633
9.59077 8.13619 4.28109 0.057664 -0.027464 0.028423
9.11864 8.07752 11.38299 -0.611773 0.565082 1.498150
7.07350 8.86620 4.48648 -0.048172 0.039496 0.008473
6.75193 8.83288 12.16354 0.021798 0.009312 0.019688
7.55532 6.06459 8.42570 -0.029186 -0.005211 0.007234
6.60968 5.55741 15.07400 -0.007041 -0.007523 -0.073791
5.06044 6.64361 7.82687 0.016301 0.024481 -0.034286
4.18722 5.70863 15.89685 0.074052 0.005499 0.044866
5.55123 3.32359 16.14876 0.064652 0.011128 -0.070283
5.24445 2.53815 13.58306 -0.022009 -0.079303 0.005249
8.05708 7.54486 16.35512 -0.048257 -0.051626 -0.012943
1.20436 3.55734 15.75199 0.025161 -0.009165 0.003369
1.81043 6.32407 14.87295 -0.047945 -0.027779 0.005868
6.17270 5.28945 17.72553 0.024889 0.052070 -0.125949
3.89246 6.37529 18.62838 -0.044341 0.140403 0.752647
0.99677 1.09538 2.51430 0.003715 -0.015126 -0.015075
1.93781 2.90544 1.70088 0.007872 -0.015225 -0.008016
0.92650 5.96792 2.56807 0.010616 0.010883 -0.013455
2.03831 7.68318 1.66149 0.000821 -0.016983 0.000594
5.76374 0.82128 2.53251 0.003496 -0.014554 -0.029470
6.70644 2.57656 1.67841 0.000061 -0.011649 0.000253
5.76637 5.69054 2.53888 0.013525 0.017669 -0.013263
6.75992 7.42664 1.66255 0.003925 -0.020200 0.001974
6.00012 2.18497 13.06140 -0.003017 -0.000338 -0.056411
0.75559 0.12545 14.49835 0.026226 0.003132 -0.002096
7.49924 8.33592 16.27462 -0.013768 -0.047429 -0.047623
1.46345 2.61527 15.80578 0.040199 -0.031445 0.010993
1.32149 5.93984 15.62199 0.059950 0.012444 0.104575
7.14136 5.28359 17.82105 -0.021301 0.064476 0.053031
4.82240 6.10537 18.77422 -0.238934 0.056823 0.054010
3.84649 6.41012 17.66339 -0.253756 0.099217 -0.344251
-----------------------------------------------------------------------------------
total drift: 0.034654 0.071165 0.014155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9770165335 eV
energy without entropy= -846.9886123996 energy(sigma->0) = -846.98088182
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.502 2.119
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.970 0.494 2.087
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.514 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.467 2.029
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.602 0.903 0.442 1.947
29 0.625 0.960 0.477 2.061
30 0.629 0.978 0.495 2.102
31 0.625 0.971 0.490 2.086
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 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.003 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.238 2.973 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.971 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.988 0.006 4.228
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 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.976 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.983 0.007 4.230
93 1.231 3.007 0.005 4.242
94 1.237 2.974 0.006 4.217
95 1.234 2.993 0.005 4.232
96 1.244 2.985 0.010 4.239
97 1.243 2.957 0.010 4.210
98 1.245 2.960 0.011 4.216
99 1.242 2.965 0.010 4.217
100 1.241 2.964 0.010 4.216
101 1.249 2.944 0.016 4.208
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 0.153
111 0.147 0.006 0.000 0.153
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.154 0.006 0.000 0.160
117 0.159 0.006 0.000 0.165
--------------------------------------------------
tot 108.14 239.35 16.13 363.62
total amount of memory used by VASP MPI-rank0 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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): 1046.756
User time (sec): 856.120
System time (sec): 190.636
Elapsed time (sec): 1047.593
Maximum memory used (kb): 944292.
Average memory used (kb): N/A
Minor page faults: 298376
Major page faults: 0
Voluntary context switches: 22352