./iterations/neb0_image03_iter21_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 02:25:35
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 0.302 0.088 0.609- 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 1.59 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 0.347 0.536- 39 1.63 43 1.64 35 1.66 41 1.68
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 0.333 0.590 0.619- 39 1.61 99 1.63 51 1.65 94 1.69
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 1.63
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.839 0.539- 51 1.62 57 1.62 55 1.63 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 0.121 0.617- 66 1.64 47 1.65 76 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 74 1.63 68 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.353 0.536- 72 1.58 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 0.818 0.656 0.651- 92 1.63 97 1.65 82 1.66 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 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.856 0.544- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.215 0.649- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.576 0.510 0.699- 92 1.63 95 1.63 100 1.65 94 1.71
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 1.66
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 0.358 0.437 0.595- 10 1.61 7 1.63
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.68
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.071 0.638- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 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 0.379 0.688 0.565- 14 1.62 10 1.65
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 1.63
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 0.186 0.864 0.520- 12 1.63 14 1.63
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 0.924 0.538 0.680- 29 1.67 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 0.200 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 0.922 0.428 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 1.58 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 0.097 0.651- 17 1.65 30 1.68
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.662- 30 1.63 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 0.837 0.718 0.585- 28 1.65 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 0.978 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.670 0.578 0.649- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.426 0.587 0.680- 10 1.69 31 1.71
95 0.564 0.344 0.692- 30 1.61 31 1.63
96 0.541 0.267 0.582- 110 0.98 30 1.66
97 0.829 0.779 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.175 0.644 0.629- 114 0.97 10 1.63
100 0.651 0.513 0.762- 115 0.98 31 1.65
101 0.392 0.670 0.791- 117 0.98 116 1.00
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.615 0.227 0.559- 96 0.98
111 0.082 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.122 0.612 0.662- 99 0.97
115 0.750 0.528 0.767- 100 0.98
116 0.481 0.619 0.795- 101 1.00
117 0.386 0.673 0.749- 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
0.302303070 0.087828000 0.608613390
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344295250 0.346600220 0.536479590
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.332536740 0.590342760 0.618779780
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.345000480 0.838563210 0.539173980
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814266880 0.121416120 0.616678430
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837346100 0.352707010 0.535781640
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.817754170 0.655944420 0.650689050
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840508390 0.855976490 0.544468340
0.965236290 0.386546630 0.650846730
0.542860450 0.215394000 0.649489820
0.575555690 0.509885070 0.699284870
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301193260 0.186462270 0.552039770
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.357682070 0.436920390 0.595009410
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197295190 0.406919690 0.513589310
0.266469850 0.070596270 0.356161400
0.151200880 0.070729330 0.637518490
0.013143400 0.145037230 0.335993460
0.896630110 0.230237940 0.658357670
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.378514050 0.687503730 0.564581680
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375870500 0.944208210 0.591340790
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.185973460 0.863975640 0.519668470
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923545310 0.537576760 0.679521970
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784551710 0.200395020 0.556014130
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922025130 0.428132020 0.585807680
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.704895800 0.435646650 0.514432530
0.757940430 0.097847130 0.359697430
0.668049720 0.096878470 0.650749550
0.507396410 0.186302410 0.337791170
0.392830880 0.149139710 0.662110700
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.837345970 0.718354450 0.585179020
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886680790 0.978151310 0.593568430
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692150180 0.906507110 0.519164360
0.775356140 0.622372230 0.359647080
0.669731090 0.578492790 0.649392120
0.519321740 0.681792840 0.334086530
0.425717540 0.587337520 0.679680710
0.564271020 0.343674160 0.691962540
0.541053130 0.267020560 0.582113560
0.829037240 0.778637210 0.698691270
0.121306610 0.366215080 0.673438430
0.175469340 0.643532530 0.628911280
0.651053790 0.513441240 0.762399410
0.392158650 0.670411150 0.791131370
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
0.615272070 0.226672930 0.559140280
0.081569220 0.013681800 0.619230850
0.767569110 0.856998380 0.694697220
0.149188500 0.269705710 0.675223160
0.122017610 0.612447870 0.661580590
0.749519900 0.528335920 0.767272230
0.480717040 0.618913970 0.794769830
0.386466000 0.673084390 0.749322980
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
0.30230307 0.08782800 0.60861339
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34429525 0.34660022 0.53647959
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33253674 0.59034276 0.61877978
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34500048 0.83856321 0.53917398
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81426688 0.12141612 0.61667843
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83734610 0.35270701 0.53578164
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81775417 0.65594442 0.65068905
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84050839 0.85597649 0.54446834
0.96523629 0.38654663 0.65084673
0.54286045 0.21539400 0.64948982
0.57555569 0.50988507 0.69928487
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30119326 0.18646227 0.55203977
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35768207 0.43692039 0.59500941
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19729519 0.40691969 0.51358931
0.26646985 0.07059627 0.35616140
0.15120088 0.07072933 0.63751849
0.01314340 0.14503723 0.33599346
0.89663011 0.23023794 0.65835767
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37851405 0.68750373 0.56458168
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37587050 0.94420821 0.59134079
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18597346 0.86397564 0.51966847
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92354531 0.53757676 0.67952197
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78455171 0.20039502 0.55601413
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92202513 0.42813202 0.58580768
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70489580 0.43564665 0.51443253
0.75794043 0.09784713 0.35969743
0.66804972 0.09687847 0.65074955
0.50739641 0.18630241 0.33779117
0.39283088 0.14913971 0.66211070
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83734597 0.71835445 0.58517902
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88668079 0.97815131 0.59356843
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69215018 0.90650711 0.51916436
0.77535614 0.62237223 0.35964708
0.66973109 0.57849279 0.64939212
0.51932174 0.68179284 0.33408653
0.42571754 0.58733752 0.67968071
0.56427102 0.34367416 0.69196254
0.54105313 0.26702056 0.58211356
0.82903724 0.77863721 0.69869127
0.12130661 0.36621508 0.67343843
0.17546934 0.64353253 0.62891128
0.65105379 0.51344124 0.76239941
0.39215865 0.67041115 0.79113137
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
0.61527207 0.22667293 0.55914028
0.08156922 0.01368180 0.61923085
0.76756911 0.85699838 0.69469722
0.14918850 0.26970571 0.67522316
0.12201761 0.61244787 0.66158059
0.74951990 0.52833592 0.76727223
0.48071704 0.61891397 0.79476983
0.38646600 0.67308439 0.74932298
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94573785 0.85582414 14.25839974
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35492309 3.37738346 12.56847216
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.24034441 5.75248876 14.49657468
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36179508 8.17122826 12.63159547
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93447704 1.18311753 14.44734492
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.15936835 3.43688997 12.55212081
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.96845831 6.39173233 15.24413484
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19018271 8.34090883 12.75563004
9.40557129 3.76663406 15.24782892
5.28980594 2.09886806 15.21603967
5.60839882 4.96848329 16.38262216
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93492351 1.81694803 12.93301108
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.48536855 4.25749209 13.93969005
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92250747 3.96515567 12.03220601
2.59656749 0.68791265 8.34403531
1.47334976 0.68920922 14.93557918
0.12807350 1.41328918 7.87154726
8.73705071 2.24351216 15.42379282
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.68836203 6.69925635 13.22683893
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66260243 9.20066694 13.85374280
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81218491 8.41885511 12.17462662
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99932104 5.23831997 15.91962327
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64492292 1.95271320 13.02612111
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98450791 4.17185541 13.72411487
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.86873024 4.24508036 12.05196069
7.38561409 0.95345375 8.42687629
6.50969025 0.94401481 15.24555222
4.94423299 1.81539030 7.91366344
3.82786980 1.45326506 15.51171760
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.15936708 6.99987563 13.70938682
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64010136 9.53141937 13.90593124
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74453284 8.83329536 12.16281649
7.55531834 6.06459417 8.42569670
6.52607405 5.63701886 15.21375078
5.06043722 6.64360761 7.82687232
4.14832794 5.72320474 15.92334218
5.49843739 3.34887099 16.21107696
5.27219484 2.60193378 13.63757021
8.07840416 7.58729014 16.36871549
1.18205043 3.56851693 15.77710004
1.70982940 6.27078690 14.73393222
6.34407647 5.00313574 17.86124941
3.82131938 6.53270078 18.53437257
0.99676949 1.09538308 2.51430055
1.93780809 2.90544392 1.70087768
0.92649540 5.96792467 2.56806614
2.03831052 7.68318292 1.66148755
5.76373692 0.82128296 2.53251112
6.70643616 2.57655665 1.67840749
5.76637091 5.69054207 2.53888369
6.75991990 7.42663661 1.66255421
5.99540794 2.20877357 13.09935955
0.79483658 0.13331984 14.50714220
7.47943903 8.35086645 16.27514417
1.45374048 2.62809874 15.81891212
1.18897864 5.96788803 15.49929836
7.30356175 5.14827427 17.97540828
4.68426067 6.03089578 18.61961325
3.76584837 6.55874968 17.55489899
--------------------------------------------------------------------------------------------------------
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 1351
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) : 0.4230191E+04 (-0.2386091E+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 = 45856.05132598
-Hartree energ DENC = -75967.59352764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.67473479
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00894260
eigenvalues EBANDS = -1931.01015151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.19124061 eV
energy without entropy = 4230.18229802 energy(sigma->0) = 4230.18825975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4658074E+04 (-0.4560326E+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 = 45856.05132598
-Hartree energ DENC = -75967.59352764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.67473479
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01466353
eigenvalues EBANDS = -6589.08977469
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.88266163 eV
energy without entropy = -427.89732516 energy(sigma->0) = -427.88754947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146151E+03 (-0.5123578E+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 = 45856.05132598
-Hartree energ DENC = -75967.59352764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.67473479
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01165663
eigenvalues EBANDS = -7103.70188517
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.49777902 eV
energy without entropy = -942.50943564 energy(sigma->0) = -942.50166456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1236655E+02 (-0.1231939E+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 = 45856.05132598
-Hartree energ DENC = -75967.59352764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.67473479
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01164250
eigenvalues EBANDS = -7116.06842510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.86433308 eV
energy without entropy = -954.87597557 energy(sigma->0) = -954.86821391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4081843E+00 (-0.4076338E+00)
number of electron 559.9999779 magnetization
augmentation part 51.8747417 magnetization
Broyden mixing:
rms(total) = 0.81133E+01 rms(broyden)= 0.81077E+01
rms(prec ) = 0.84254E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.05132598
-Hartree energ DENC = -75967.59352764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.67473479
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01164027
eigenvalues EBANDS = -7116.47660722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.27251743 eV
energy without entropy = -955.28415769 energy(sigma->0) = -955.27639751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080504E+03 (-0.4710213E+02)
number of electron 559.9999820 magnetization
augmentation part 42.2216859 magnetization
Broyden mixing:
rms(total) = 0.37580E+01 rms(broyden)= 0.37557E+01
rms(prec ) = 0.37907E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
1.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.05132598
-Hartree energ DENC = -77272.35218351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.57642796
PAW double counting = 45843.75436036 -45447.07487062
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5763.90597548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22214847 eV
energy without entropy = -847.23374432 energy(sigma->0) = -847.22601376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4637784E+00 (-0.1431251E+01)
number of electron 559.9999823 magnetization
augmentation part 41.5472826 magnetization
Broyden mixing:
rms(total) = 0.14598E+01 rms(broyden)= 0.14596E+01
rms(prec ) = 0.14878E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
1.2768 1.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.05132598
-Hartree energ DENC = -77478.86969575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.59863230
PAW double counting = 65383.74672204 -64986.70255055
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5568.31157094
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75837006 eV
energy without entropy = -846.76996594 energy(sigma->0) = -846.76223535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3305978E+00 (-0.9608236E-01)
number of electron 559.9999823 magnetization
augmentation part 41.7595923 magnetization
Broyden mixing:
rms(total) = 0.59457E+00 rms(broyden)= 0.59456E+00
rms(prec ) = 0.61179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
1.0865 1.0865 2.5056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.05132598
-Hartree energ DENC = -77575.80443333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.55147284
PAW double counting = 75350.94211867 -74953.94084959
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5474.95617371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42777229 eV
energy without entropy = -846.43936816 energy(sigma->0) = -846.43163758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4149433E-01 (-0.4136746E-01)
number of electron 559.9999823 magnetization
augmentation part 41.6847070 magnetization
Broyden mixing:
rms(total) = 0.85705E-01 rms(broyden)= 0.85660E-01
rms(prec ) = 0.96008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4958
2.5189 1.0360 1.0360 1.3925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.05132598
-Hartree energ DENC = -77700.43961941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46268265
PAW double counting = 83180.45034444 -82784.02032398
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5355.61945450
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38627796 eV
energy without entropy = -846.39787383 energy(sigma->0) = -846.39014325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6483430E-02 (-0.7241264E-02)
number of electron 559.9999823 magnetization
augmentation part 41.6429331 magnetization
Broyden mixing:
rms(total) = 0.59943E-01 rms(broyden)= 0.59915E-01
rms(prec ) = 0.67980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
2.5513 1.6627 1.0278 1.0278 0.6393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.05132598
-Hartree energ DENC = -77722.92681149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.98176261
PAW double counting = 82728.64669653 -82332.18156132
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5333.69294056
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39276139 eV
energy without entropy = -846.40435726 energy(sigma->0) = -846.39662668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.3617364E-03 (-0.6626814E-03)
number of electron 559.9999823 magnetization
augmentation part 41.6554304 magnetization
Broyden mixing:
rms(total) = 0.33930E-01 rms(broyden)= 0.33926E-01
rms(prec ) = 0.42595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
2.5154 2.2171 1.0252 1.0252 1.0051 1.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.05132598
-Hartree energ DENC = -77733.85242783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09404798
PAW double counting = 82517.69686417 -82121.15314021
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5322.95783659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39239965 eV
energy without entropy = -846.40399552 energy(sigma->0) = -846.39626494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.7209561E-03 (-0.6571535E-03)
number of electron 559.9999823 magnetization
augmentation part 41.6563454 magnetization
Broyden mixing:
rms(total) = 0.11640E-01 rms(broyden)= 0.11629E-01
rms(prec ) = 0.20831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
2.9452 2.5198 1.1436 1.1436 0.8939 0.9238 0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.05132598
-Hartree energ DENC = -77750.60575396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23273781
PAW double counting = 82208.45564810 -81811.84769357
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5306.40815182
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39312061 eV
energy without entropy = -846.40471648 energy(sigma->0) = -846.39698590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.2959432E-02 (-0.4328727E-03)
number of electron 559.9999823 magnetization
augmentation part 41.6610919 magnetization
Broyden mixing:
rms(total) = 0.13242E-01 rms(broyden)= 0.13236E-01
rms(prec ) = 0.17423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
3.1109 2.5447 1.1604 1.1604 1.1452 1.1452 0.8875 0.8875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.05132598
-Hartree energ DENC = -77763.67636160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30783977
PAW double counting = 82101.70568537 -81705.04920071
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5293.46413571
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39608004 eV
energy without entropy = -846.40767591 energy(sigma->0) = -846.39994533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3866336E-02 (-0.2984182E-03)
number of electron 559.9999823 magnetization
augmentation part 41.6609134 magnetization
Broyden mixing:
rms(total) = 0.92123E-02 rms(broyden)= 0.92034E-02
rms(prec ) = 0.12078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5873
3.4190 2.4720 2.1081 1.1610 1.1610 0.8784 1.0381 1.0242 1.0242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.05132598
-Hartree energ DENC = -77771.28693187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33353689
PAW double counting = 82151.91522634 -81755.25720617
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5285.88466440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39994638 eV
energy without entropy = -846.41154225 energy(sigma->0) = -846.40381167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4463785E-02 (-0.1179870E-03)
number of electron 559.9999823 magnetization
augmentation part 41.6584526 magnetization
Broyden mixing:
rms(total) = 0.36909E-02 rms(broyden)= 0.36846E-02
rms(prec ) = 0.55318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7010
4.7138 2.7574 2.4882 1.0935 1.0935 1.0765 1.0765 0.9146 0.9146 0.8819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.05132598
-Hartree energ DENC = -77779.68029046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37059929
PAW double counting = 82243.31668130 -81846.66734937
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5277.52414376
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40441016 eV
energy without entropy = -846.41600603 energy(sigma->0) = -846.40827545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2201372E-02 (-0.3947532E-04)
number of electron 559.9999823 magnetization
augmentation part 41.6576352 magnetization
Broyden mixing:
rms(total) = 0.37425E-02 rms(broyden)= 0.37413E-02
rms(prec ) = 0.44261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7207
5.3189 2.8385 2.4729 1.0423 1.0423 1.0388 1.0388 1.2178 1.1310 0.9211
0.8650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.05132598
-Hartree energ DENC = -77784.00040316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37454259
PAW double counting = 82261.95080574 -81865.30423656
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5273.20741298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40661153 eV
energy without entropy = -846.41820741 energy(sigma->0) = -846.41047682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1067023E-02 (-0.2470469E-04)
number of electron 559.9999823 magnetization
augmentation part 41.6578722 magnetization
Broyden mixing:
rms(total) = 0.26173E-02 rms(broyden)= 0.26152E-02
rms(prec ) = 0.30726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7142
5.6312 2.8359 2.4523 1.3261 1.2565 1.2565 0.9972 0.9972 1.0573 1.0573
0.8514 0.8514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.05132598
-Hartree energ DENC = -77785.25231588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36940554
PAW double counting = 82248.13902365 -81851.49318879
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5271.95069592
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40767856 eV
energy without entropy = -846.41927443 energy(sigma->0) = -846.41154385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.6754884E-03 (-0.3130534E-05)
number of electron 559.9999823 magnetization
augmentation part 41.6580476 magnetization
Broyden mixing:
rms(total) = 0.13813E-02 rms(broyden)= 0.13811E-02
rms(prec ) = 0.17544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8613
6.8096 3.1686 2.5328 2.4906 0.9669 0.9669 1.1915 1.1915 1.0528 1.0528
0.8743 0.9493 0.9493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.05132598
-Hartree energ DENC = -77785.91070204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36720398
PAW double counting = 82237.52251600 -81840.87731808
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5271.29014675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40835405 eV
energy without entropy = -846.41994992 energy(sigma->0) = -846.41221934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5780161E-03 (-0.4305776E-05)
number of electron 559.9999823 magnetization
augmentation part 41.6583869 magnetization
Broyden mixing:
rms(total) = 0.69766E-03 rms(broyden)= 0.69682E-03
rms(prec ) = 0.84562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8491
7.1159 3.3808 2.5805 2.4899 0.9849 0.9849 1.2117 1.2117 1.0227 1.0227
0.8605 0.8605 1.0805 1.0805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.05132598
-Hartree energ DENC = -77786.64881703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36476549
PAW double counting = 82230.92583640 -81834.28132824
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5270.54948152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40893206 eV
energy without entropy = -846.42052793 energy(sigma->0) = -846.41279735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.9330241E-04 (-0.2889407E-05)
number of electron 559.9999823 magnetization
augmentation part 41.6581466 magnetization
Broyden mixing:
rms(total) = 0.63888E-03 rms(broyden)= 0.63785E-03
rms(prec ) = 0.71901E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8124
7.3477 3.4968 2.7995 2.4757 1.2658 1.2658 0.9819 0.9819 1.1938 0.9251
0.9251 1.0172 1.0172 0.8313 0.6610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.05132598
-Hartree energ DENC = -77786.77225237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36684130
PAW double counting = 82232.49185650 -81835.84732701
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5270.42823662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40902536 eV
energy without entropy = -846.42062124 energy(sigma->0) = -846.41289065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4337931E-04 (-0.3343462E-06)
number of electron 559.9999823 magnetization
augmentation part 41.6582532 magnetization
Broyden mixing:
rms(total) = 0.55273E-03 rms(broyden)= 0.55269E-03
rms(prec ) = 0.60211E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8296
7.5147 3.7542 2.8239 2.4530 1.6859 0.9578 0.9578 1.2197 1.2197 0.9898
0.9898 1.0595 1.0595 0.8542 0.8668 0.8668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.05132598
-Hartree energ DENC = -77786.81986083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36701613
PAW double counting = 82231.97052502 -81835.32492653
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5270.38191538
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40906874 eV
energy without entropy = -846.42066462 energy(sigma->0) = -846.41293403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2440973E-04 (-0.2266098E-06)
number of electron 559.9999823 magnetization
augmentation part 41.6583019 magnetization
Broyden mixing:
rms(total) = 0.25760E-03 rms(broyden)= 0.25749E-03
rms(prec ) = 0.29070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8955
7.8073 4.6049 2.9213 2.4987 2.2012 0.9799 0.9799 1.2289 1.2289 0.9798
0.9798 1.0334 1.0334 1.0307 1.0307 0.8428 0.8428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.05132598
-Hartree energ DENC = -77786.86226546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36740561
PAW double counting = 82233.98199785 -81837.33576437
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5270.34055962
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40909315 eV
energy without entropy = -846.42068903 energy(sigma->0) = -846.41295844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9458381E-05 (-0.1705390E-06)
number of electron 559.9999823 magnetization
augmentation part 41.6583019 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.05132598
-Hartree energ DENC = -77786.91077731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36823792
PAW double counting = 82234.52865223 -81837.88223610
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5270.29307220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40910261 eV
energy without entropy = -846.42069848 energy(sigma->0) = -846.41296790
--------------------------------------------------------------------------------------------------------
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 -90.2915 2 -90.2886 3 -90.2061 4 -89.9491 5 -90.0521
6 -90.2134 7 -90.3862 8 -90.1774 9 -90.2335 10 -90.2743
11 -89.9216 12 -90.4193 13 -90.2010 14 -90.3148 15 -90.4401
16 -90.2700 17 -91.1855 18 -89.9626 19 -90.3757 20 -90.1850
21 -90.4715 22 -90.2305 23 -90.1647 24 -90.7381 25 -89.9416
26 -90.5584 27 -90.1791 28 -91.2040 29 -90.8210 30 -90.6473
31 -90.8843 32 -75.4377 33 -76.2906 34 -76.1422 35 -75.9942
36 -76.4519 37 -76.1074 38 -76.1356 39 -75.8431 40 -76.0546
41 -76.2190 42 -76.0635 43 -75.7096 44 -76.1820 45 -76.3155
46 -76.1832 47 -76.7747 48 -75.4662 49 -75.9717 50 -76.0953
51 -76.1186 52 -76.4197 53 -76.2114 54 -76.1503 55 -76.1875
56 -76.0424 57 -76.3127 58 -76.0433 59 -76.3444 60 -76.1125
61 -76.0664 62 -76.6000 63 -75.4664 64 -76.4868 65 -76.1245
66 -76.9325 67 -76.5033 68 -76.4170 69 -76.1092 70 -76.6113
71 -76.0658 72 -76.3559 73 -76.0497 74 -76.5529 75 -76.2599
76 -76.7525 77 -76.2766 78 -76.3286 79 -75.4915 80 -76.0964
81 -76.0814 82 -76.5320 83 -76.4859 84 -76.2311 85 -76.1512
86 -76.9408 87 -76.0419 88 -76.5272 89 -76.0320 90 -76.4901
91 -76.1698 92 -76.3674 93 -76.1791 94 -76.2326 95 -76.5388
96 -76.4612 97 -76.3618 98 -76.3516 99 -76.0508 100 -76.5962
101 -74.8470 102 -38.9256 103 -40.6619 104 -38.9614 105 -40.6156
106 -38.9387 107 -40.7085 108 -38.9669 109 -40.6882 110 -40.4129
111 -40.3370 112 -40.5692 113 -40.2203 114 -40.1112 115 -40.7836
116 -38.6439 117 -38.7243
E-fermi : -1.3484 XC(G=0): -6.1474 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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254 -3.1971 2.00000
255 -3.1836 2.00000
256 -3.1688 2.00000
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258 -3.1234 2.00000
259 -3.0897 2.00000
260 -3.0700 2.00000
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262 -3.0461 2.00000
263 -3.0213 2.00000
264 -3.0005 2.00000
265 -2.9671 2.00000
266 -2.9587 2.00000
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268 -2.9122 2.00000
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270 -2.8311 2.00000
271 -2.7941 2.00000
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275 -2.6322 2.00000
276 -2.5575 2.00000
277 -2.4977 2.00000
278 -2.4550 2.00000
279 -2.4212 2.00000
280 -1.5169 2.00019
281 2.4660 -0.00000
282 3.1309 -0.00000
283 3.5040 -0.00000
284 3.7584 -0.00000
285 4.3290 0.00000
286 4.4627 0.00000
287 4.4935 0.00000
288 4.5310 0.00000
289 4.5638 0.00000
290 4.7256 0.00000
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293 5.1654 0.00000
294 5.1944 0.00000
295 5.2398 0.00000
296 5.2990 0.00000
297 5.3413 0.00000
298 5.3770 0.00000
299 5.4316 0.00000
300 5.4620 0.00000
301 5.5840 0.00000
302 5.6295 0.00000
303 5.6832 0.00000
304 5.7278 0.00000
305 5.8249 0.00000
306 5.8606 0.00000
307 5.9226 0.00000
308 6.0057 0.00000
309 6.0261 0.00000
310 6.0906 0.00000
311 6.2004 0.00000
312 6.2257 0.00000
313 6.2362 0.00000
314 6.2429 0.00000
315 6.3133 0.00000
316 6.3502 0.00000
317 6.3657 0.00000
318 6.3916 0.00000
319 6.4204 0.00000
320 6.4313 0.00000
321 6.5425 0.00000
322 6.5480 0.00000
323 6.5842 0.00000
324 6.6083 0.00000
325 6.6401 0.00000
326 6.6557 0.00000
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331 6.8097 0.00000
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333 6.8720 0.00000
334 6.8859 0.00000
335 6.9048 0.00000
336 6.9314 0.00000
337 6.9618 0.00000
338 7.0001 0.00000
339 7.0848 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.208 26.804 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.804 37.408 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.015 0.076 -0.081 -0.007 -0.034
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0.200 -0.118 5.980 0.059 -0.119 -1.969 -0.015 0.046
0.015 -0.010 0.059 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.119 0.021 5.977 0.046 -0.009 -1.965
-0.081 0.047 -1.969 -0.015 0.046 0.668 0.005 -0.018
-0.007 0.004 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.019 0.046 -0.009 -1.965 -0.018 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 57454.58303 57435.08240-69033.80265 -52.47403 393.05315 -154.25132
Hartree 67412.29664 67135.54137-56760.82686 11.14369 435.45980 -100.84381
E(xc) -2610.37495 -2608.94983 -2610.40383 0.61747 -0.12011 -0.45210
Local ************************117892.17924 50.54864 -847.51804 220.35070
n-local -800.76660 -794.89938 -781.88573 -10.42048 -5.37226 1.55817
augment 335.33999 332.01809 329.71430 0.75162 1.79839 1.94184
Kinetic 10528.40245 10476.57841 10438.17611 10.24081 26.80144 27.38038
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.8671651 -24.8532272 -43.2522380 10.4077105 4.1023788 -4.3161421
in kB -15.7496428 -17.9003290 -31.1520627 7.4960664 2.9547040 -3.1086652
external PRESSURE = -21.6006782 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
-----------------------------------------------------------------------------------------------
0.463E+01 0.109E+02 0.734E+02 -.418E+01 -.101E+02 -.732E+02 -.441E+00 -.731E+00 -.601E-01 -.177E-04 -.866E-04 -.279E-03
0.231E+01 0.778E+01 0.231E+03 -.247E+01 -.757E+01 -.231E+03 0.800E-01 -.261E+00 -.317E+00 -.301E-04 -.645E-04 0.148E-03
0.436E+02 0.561E+02 -.455E+03 -.434E+02 -.571E+02 0.455E+03 -.109E+00 0.999E+00 -.990E-01 0.731E-04 -.240E-03 0.354E-03
0.239E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.146E+01 0.626E-04 0.112E-04 0.201E-03
0.175E+02 -.338E+00 -.764E+02 -.147E+02 0.161E+01 0.771E+02 -.292E+01 -.775E+00 -.127E+01 -.798E-04 -.412E-04 -.443E-03
0.815E+01 0.276E+00 0.375E+03 -.797E+01 -.986E-01 -.375E+03 -.184E+00 -.169E+00 0.288E+00 -.651E-04 -.349E-04 0.371E-03
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0.899E+02 -.467E+02 0.891E+03 -.116E+03 0.422E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.231E-03 -.340E-03 0.173E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.208E-04 0.721E-04 -.182E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.419E-05 -.445E-04 -.687E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.175E-04 -.483E-04 -.434E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.207E-04 -.129E-04 0.252E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.149E-04 0.800E-04 -.107E-03
-.325E+02 0.387E+02 -.274E+02 0.381E+02 -.418E+02 0.229E+02 -.566E+01 0.303E+01 0.445E+01 -.130E-04 -.337E-04 0.228E-04
0.456E+02 0.547E+02 -.958E+02 -.514E+02 -.594E+02 0.924E+02 0.579E+01 0.466E+01 0.339E+01 -.212E-04 -.985E-04 0.439E-04
0.475E+02 -.750E+02 -.145E+03 -.523E+02 0.814E+02 0.145E+03 0.495E+01 -.652E+01 0.531E+00 -.839E-04 -.444E-04 0.123E-03
-.250E+02 0.749E+02 -.162E+03 0.275E+02 -.826E+02 0.163E+03 -.244E+01 0.775E+01 -.467E+00 0.372E-04 -.367E-04 0.248E-03
0.333E+02 -.470E+01 -.197E+03 -.377E+02 0.224E+01 0.204E+03 0.458E+01 0.243E+01 -.643E+01 -.532E-06 0.487E-04 0.306E-03
-.900E+02 -.110E+02 -.157E+03 0.976E+02 0.123E+02 0.158E+03 -.799E+01 -.113E+01 -.123E+01 -.709E-04 0.452E-04 0.116E-03
-.507E+02 0.225E+02 -.133E+03 0.562E+02 -.256E+02 0.134E+03 -.638E+01 0.368E+01 -.885E+00 -.170E-03 0.811E-04 0.122E-03
0.255E+02 -.313E+02 -.669E+02 -.266E+02 0.318E+02 0.590E+02 0.644E+00 -.296E+00 0.799E+01 -.687E-04 0.691E-04 0.295E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.459E+02 0.912E+02 0.906E-12 0.355E-12 0.343E-11 0.135E+03 0.460E+02 -.912E+02 -.836E-03 0.111E-02 0.234E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.011355 0.070589 0.070532
3.63426 1.19171 7.19257 -0.079845 -0.054507 -0.071176
2.94574 0.85582 14.25840 0.063635 -0.019603 0.002941
0.97123 3.85722 3.50329 -0.012332 -0.028392 -0.021337
0.90298 3.70573 10.83359 -0.100633 0.500575 -0.589942
3.41744 3.59745 5.35298 -0.004780 0.008289 -0.077392
3.35492 3.37738 12.56847 0.026478 -0.037286 -0.006076
1.24822 6.13428 8.94548 -0.104713 -0.233934 0.222665
3.69168 6.06675 7.18110 -0.034350 0.005681 0.037371
3.24034 5.75249 14.49657 0.330284 -0.143022 0.240078
1.09875 8.71490 3.43082 -0.003055 -0.011336 -0.036687
0.85291 8.51974 10.85694 0.346777 -0.133737 -0.034957
3.49687 8.47842 5.34982 -0.012867 -0.032857 -0.082700
3.36180 8.17123 12.63160 0.033825 -0.036815 0.033832
6.08082 1.67149 9.05690 0.015536 -0.053030 -0.214004
8.46497 0.94761 7.21716 0.075648 -0.025398 -0.107844
7.93448 1.18312 14.44734 -0.121746 -0.014337 0.033530
5.80672 3.57953 3.47663 0.042668 -0.016142 -0.010113
5.83939 4.12208 10.79654 -0.344706 0.849923 -0.251419
8.24510 3.37049 5.37307 0.016619 0.057541 -0.081151
8.15937 3.43689 12.55212 0.098190 0.012472 -0.007893
6.15272 6.59847 9.01979 -0.062445 -0.082927 0.113755
8.52731 5.87548 7.14392 0.060899 0.015948 0.021500
7.96846 6.39173 15.24413 0.166939 0.158266 -0.094158
5.87792 8.45681 3.45466 0.041156 -0.006291 -0.000729
5.74215 8.99612 10.84903 0.294226 -0.632504 0.531620
8.34349 8.26946 5.30158 -0.001189 0.011533 -0.104124
8.19018 8.34091 12.75563 0.064031 -0.018268 0.015919
9.40557 3.76663 15.24783 0.115676 0.028998 -0.038060
5.28981 2.09887 15.21604 -0.068721 -0.152760 -0.230276
5.60840 4.96848 16.38262 -0.547441 -0.133792 -1.169173
0.68906 0.15158 2.41805 -0.011199 -0.016584 0.018841
0.78567 0.28331 10.26951 -0.118994 0.005192 -0.067766
2.92915 2.34931 6.28508 0.005023 0.009488 0.032427
2.93492 1.81695 12.93301 -0.028947 0.012124 -0.026745
1.49618 2.62137 2.51760 0.004760 0.038077 0.009261
1.51343 2.69829 9.71899 -0.025198 -0.156999 -0.070873
4.06631 4.77389 6.27283 0.020676 -0.070706 -0.010065
3.48537 4.25749 13.93969 0.091808 -0.176308 -0.020180
4.52441 3.01355 4.30959 0.033033 -0.021456 0.010539
4.36128 3.65678 11.25752 -0.548491 -0.667392 1.269669
2.16173 4.24702 4.55125 -0.041642 0.021339 0.017406
1.92251 3.96516 12.03221 0.052067 -0.012370 -0.016651
2.59657 0.68791 8.34404 0.026378 -0.004805 -0.018406
1.47335 0.68921 14.93558 -0.036160 0.009095 -0.028785
0.12807 1.41329 7.87155 -0.037602 0.027776 -0.028484
8.73705 2.24351 15.42379 -0.050773 0.004572 0.031659
0.48642 5.07362 2.56712 -0.005157 -0.015909 0.022360
0.68239 5.13945 10.10047 -0.275157 0.170502 -0.471809
2.99592 7.23511 6.28094 -0.015278 0.049156 -0.007732
3.68836 6.69926 13.22684 0.267554 0.049178 0.187677
1.60715 7.43449 2.49554 0.003756 0.001754 0.020264
1.39514 7.58721 9.65202 -0.027329 0.135218 0.056535
4.10124 9.67208 6.28252 0.019907 -0.027810 0.021864
3.66260 9.20067 13.85374 -0.005157 0.007417 -0.016528
4.63566 7.89038 4.34491 0.013840 0.003316 0.030411
4.27747 8.48321 11.32740 0.114269 -0.039876 -0.040678
2.26703 9.11407 4.49902 -0.018511 0.024848 0.031106
1.81218 8.41886 12.17463 0.064993 -0.082539 -0.031448
2.69151 5.62938 8.39388 0.062183 0.023081 -0.068350
0.27148 6.26216 7.65740 -0.010869 0.065680 -0.075915
8.99932 5.23832 15.91962 -0.189306 0.044951 -0.028638
5.42859 9.62889 2.44543 0.010770 -0.012025 0.011882
5.59987 0.78541 10.34024 0.075200 -0.049150 0.236315
7.95691 1.90265 6.00586 -0.028150 0.025551 0.038274
7.64492 1.95271 13.02612 0.040256 0.026938 -0.003822
6.33020 2.31104 2.53359 -0.014491 0.024435 0.007489
6.41125 3.16724 9.60722 0.087184 -0.049892 0.198040
8.55761 4.33848 6.64003 -0.013041 -0.087272 -0.033041
8.98451 4.17186 13.72411 0.009802 0.012113 0.040295
9.49345 3.21236 4.35201 0.051091 -0.031031 0.000452
9.21417 3.18482 11.40914 1.021924 -0.322886 -1.696524
6.97112 3.95283 4.55476 -0.043987 0.014039 0.012920
6.86873 4.24508 12.05196 0.061101 -0.000842 0.016005
7.38561 0.95345 8.42688 -0.090595 0.026104 0.080655
6.50969 0.94401 15.24555 -0.127502 0.226867 0.005307
4.94423 1.81539 7.91366 0.076787 0.017406 0.086570
3.82787 1.45327 15.51172 0.161382 0.053305 -0.030177
5.39188 4.76836 2.47371 -0.007678 -0.002944 -0.009480
5.71996 5.64559 10.25988 -0.187124 0.065083 -0.339826
8.04192 6.78240 5.88734 -0.033865 0.040681 0.003688
8.15937 6.99988 13.70939 0.107907 -0.025250 0.084036
6.37031 7.17392 2.51569 0.011832 0.018461 0.013141
6.31022 8.09821 9.62411 -0.006358 0.123231 -0.046012
8.65981 9.20799 6.59356 0.010797 -0.025650 0.019673
8.64010 9.53142 13.90593 0.045176 -0.002889 -0.022810
9.59077 8.13619 4.28109 0.062946 -0.027012 0.017994
9.11864 8.07752 11.38299 -0.772281 0.400238 1.678181
7.07350 8.86620 4.48648 -0.053512 0.039223 -0.001632
6.74453 8.83330 12.16282 0.062106 -0.007001 0.013592
7.55532 6.06459 8.42570 -0.020262 -0.007537 -0.003923
6.52607 5.63702 15.21375 0.459406 0.079822 -0.113089
5.06044 6.64361 7.82687 0.008294 0.021792 -0.045191
4.14833 5.72320 15.92334 0.381873 -0.232778 0.384390
5.49844 3.34887 16.21108 0.002856 -0.275525 -0.133834
5.27219 2.60193 13.63757 0.027338 -0.113044 0.062793
8.07840 7.58729 16.36872 -0.139671 -0.115474 -0.134580
1.18205 3.56852 15.77710 0.006351 -0.045677 -0.017090
1.70983 6.27079 14.73393 0.226655 0.065115 0.379393
6.34408 5.00314 17.86125 -0.782857 0.685129 0.044610
3.82132 6.53270 18.53437 1.133185 -0.568871 -0.033300
0.99677 1.09538 2.51430 0.002998 -0.016098 -0.012924
1.93781 2.90544 1.70088 0.007433 -0.015463 -0.004028
0.92650 5.96792 2.56807 0.009729 0.010473 -0.010819
2.03831 7.68318 1.66149 0.000383 -0.015715 0.004556
5.76374 0.82128 2.53251 0.003069 -0.015190 -0.027595
6.70644 2.57656 1.67841 -0.000098 -0.011743 0.002959
5.76637 5.69054 2.53888 0.013358 0.017714 -0.011045
6.75992 7.42664 1.66255 0.003679 -0.019468 0.004607
5.99541 2.20877 13.09936 -0.027649 -0.020305 -0.013249
0.79484 0.13332 14.50714 -0.064413 -0.035526 -0.011125
7.47944 8.35087 16.27514 0.092281 -0.091635 0.012342
1.45374 2.62810 15.81891 0.016220 0.008089 0.001027
1.18898 5.96789 15.49930 0.119268 -0.028163 0.121832
7.30356 5.14827 17.97541 -0.360495 0.230791 -0.250472
4.68426 6.03090 18.61961 -0.840945 0.605872 0.480036
3.76585 6.55875 17.55490 -0.435259 0.170699 0.117034
-----------------------------------------------------------------------------------
total drift: 0.087619 0.058518 0.014522
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4091026110 eV
energy without entropy= -846.4206984849 energy(sigma->0) = -846.41296790
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.531 2.152
6 0.619 0.975 0.509 2.103
7 0.605 0.924 0.471 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.949 0.477 2.044
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.513 2.119
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 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.938 0.461 2.018
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.438 1.938
29 0.624 0.957 0.474 2.055
30 0.626 0.970 0.488 2.084
31 0.614 0.933 0.462 2.009
32 1.239 2.973 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 2.978 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 3.006 0.006 4.247
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.215
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 1.240 2.971 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 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 2.986 0.006 4.227
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 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 2.999 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.234 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.945 0.006 4.193
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 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.948 0.007 4.196
77 1.231 3.005 0.005 4.241
78 1.244 2.969 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 1.229 2.972 0.005 4.205
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 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.230 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.242 2.984 0.007 4.233
93 1.231 3.007 0.005 4.242
94 1.233 2.943 0.005 4.180
95 1.232 2.999 0.005 4.236
96 1.245 2.981 0.010 4.236
97 1.244 2.949 0.011 4.203
98 1.246 2.957 0.011 4.214
99 1.244 2.960 0.010 4.214
100 1.235 2.962 0.009 4.206
101 1.255 2.912 0.015 4.182
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 0.153 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 0.155
112 0.151 0.006 0.000 0.157
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.147 0.006 0.000 0.153
116 0.149 0.005 0.000 0.155
117 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.11 239.19 16.07 363.36
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): 1047.520
User time (sec): 864.591
System time (sec): 182.929
Elapsed time (sec): 1048.559
Maximum memory used (kb): 940296.
Average memory used (kb): N/A
Minor page faults: 322050
Major page faults: 0
Voluntary context switches: 22333