iterations/neb0_image03_iter17_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 00:59:56
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 0.303 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 0.346 0.536- 43 1.64 39 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 0.331 0.591 0.618- 39 1.61 99 1.64 51 1.65 94 1.71
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- 57 1.62 51 1.63 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 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 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 0.819 0.656 0.651- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.856 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.543 0.214 0.649- 95 1.62 78 1.63 96 1.66 76 1.67
31 0.570 0.512 0.698- 92 1.65 94 1.65 95 1.66 100 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 1.64
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 0.197 0.407 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.152 0.070 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 0.378 0.687 0.564- 14 1.63 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 0.923 0.537 0.679- 29 1.66 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.200 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 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 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 1.64 24 1.66
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.978 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 0.906 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.670 0.579 0.649- 24 1.63 31 1.65
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.425 0.589 0.680- 31 1.65 10 1.71
95 0.566 0.342 0.692- 30 1.62 31 1.66
96 0.541 0.267 0.582- 110 0.98 30 1.66
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.674- 113 0.98 29 1.63
99 0.173 0.644 0.628- 114 0.97 10 1.64
100 0.651 0.513 0.763- 115 1.00 31 1.71
101 0.395 0.669 0.790- 116 0.93 117 0.95
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 0.226 0.559- 96 0.98
111 0.082 0.014 0.619- 45 0.98
112 0.767 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.123 0.612 0.662- 99 0.97
115 0.752 0.528 0.769- 100 1.00
116 0.477 0.621 0.797- 101 0.93
117 0.378 0.678 0.750- 101 0.95
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
0.302573830 0.088080020 0.608762640
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344099420 0.346326820 0.536249730
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.330886250 0.590770390 0.618362600
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.344802460 0.839095520 0.539048150
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814240720 0.121399170 0.616701320
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837397520 0.352702940 0.535815910
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.818561190 0.656244340 0.650777620
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840494480 0.855598990 0.544541270
0.964990230 0.386620710 0.650838610
0.543186770 0.214442080 0.649176810
0.569612430 0.511683550 0.698445950
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.300976590 0.186436000 0.552101520
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.357689420 0.437282760 0.594943540
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197307820 0.406918930 0.513524890
0.266469850 0.070596270 0.356161400
0.151538900 0.070488240 0.637563750
0.013143400 0.145037230 0.335993460
0.896756580 0.229958270 0.658357750
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.377998120 0.687147730 0.564093370
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.376026820 0.944367860 0.591363790
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.185850470 0.864021240 0.519619050
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.922969200 0.537069200 0.679438490
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784513140 0.200382960 0.556039060
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922102960 0.427872600 0.585784800
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.704903380 0.435583990 0.514454260
0.757940430 0.097847130 0.359697430
0.668268830 0.097199360 0.650764240
0.507396410 0.186302410 0.337791170
0.392605140 0.149701540 0.662086290
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.836970270 0.718387010 0.585059130
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886589680 0.977965770 0.593595210
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692129600 0.906422620 0.519156030
0.775356140 0.622372230 0.359647080
0.669942070 0.578836910 0.649230240
0.519321740 0.681792840 0.334086530
0.425173650 0.588595620 0.679719900
0.566084030 0.342174650 0.692254210
0.540961240 0.267054760 0.582012120
0.828695240 0.778666730 0.698673320
0.121313780 0.366388580 0.673585840
0.172640830 0.643714040 0.628271890
0.651402480 0.513155320 0.763248940
0.395112750 0.669037070 0.789590750
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
0.615166410 0.226475480 0.559132890
0.081841850 0.013569280 0.619289150
0.767415660 0.856757000 0.694633480
0.149221220 0.269846260 0.675328180
0.122527160 0.612183280 0.661769750
0.751944610 0.528400360 0.768926920
0.476521820 0.621403080 0.796766350
0.378014890 0.678369860 0.749823020
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
0.30257383 0.08808002 0.60876264
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34409942 0.34632682 0.53624973
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33088625 0.59077039 0.61836260
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34480246 0.83909552 0.53904815
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81424072 0.12139917 0.61670132
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83739752 0.35270294 0.53581591
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81856119 0.65624434 0.65077762
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84049448 0.85559899 0.54454127
0.96499023 0.38662071 0.65083861
0.54318677 0.21444208 0.64917681
0.56961243 0.51168355 0.69844595
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30097659 0.18643600 0.55210152
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35768942 0.43728276 0.59494354
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19730782 0.40691893 0.51352489
0.26646985 0.07059627 0.35616140
0.15153890 0.07048824 0.63756375
0.01314340 0.14503723 0.33599346
0.89675658 0.22995827 0.65835775
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37799812 0.68714773 0.56409337
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37602682 0.94436786 0.59136379
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18585047 0.86402124 0.51961905
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92296920 0.53706920 0.67943849
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78451314 0.20038296 0.55603906
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92210296 0.42787260 0.58578480
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70490338 0.43558399 0.51445426
0.75794043 0.09784713 0.35969743
0.66826883 0.09719936 0.65076424
0.50739641 0.18630241 0.33779117
0.39260514 0.14970154 0.66208629
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83697027 0.71838701 0.58505913
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88658968 0.97796577 0.59359521
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69212960 0.90642262 0.51915603
0.77535614 0.62237223 0.35964708
0.66994207 0.57883691 0.64923024
0.51932174 0.68179284 0.33408653
0.42517365 0.58859562 0.67971990
0.56608403 0.34217465 0.69225421
0.54096124 0.26705476 0.58201212
0.82869524 0.77866673 0.69867332
0.12131378 0.36638858 0.67358584
0.17264083 0.64371404 0.62827189
0.65140248 0.51315532 0.76324894
0.39511275 0.66903707 0.78959075
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
0.61516641 0.22647548 0.55913289
0.08184185 0.01356928 0.61928915
0.76741566 0.85675700 0.69463348
0.14922122 0.26984626 0.67532818
0.12252716 0.61218328 0.66176975
0.75194461 0.52840036 0.76892692
0.47652182 0.62140308 0.79676635
0.37801489 0.67836986 0.74982302
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94837622 0.85827990 14.26189633
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35301486 3.37471936 12.56308707
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.22426150 5.75665573 14.48680112
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.35986551 8.17641526 12.62864756
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93422213 1.18295236 14.44788118
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.15986940 3.43685031 12.55292368
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.97632217 6.39465485 15.24620983
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19004717 8.33723035 12.75733862
9.40317360 3.76735592 15.24763869
5.29298571 2.08959225 15.20870657
5.55048579 4.98600825 16.36296821
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93281221 1.81669204 12.93445774
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.48544017 4.26102314 13.93814687
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92263054 3.96514827 12.03069679
2.59656749 0.68791265 8.34403531
1.47664353 0.68685997 14.93663951
0.12807350 1.41328918 7.87154726
8.73828308 2.24078697 15.42379469
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.68333464 6.69578737 13.21539896
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66412566 9.20222263 13.85428164
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81098645 8.41929945 12.17346883
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99370723 5.23337415 15.91766752
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64454708 1.95259568 13.02670517
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98526632 4.16932753 13.72357884
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.86880410 4.24446979 12.05246978
7.38561409 0.95345375 8.42687629
6.51182533 0.94714167 15.24589637
4.94423299 1.81539030 7.91366344
3.82567012 1.45873971 15.51114573
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.15570614 7.00019291 13.70657808
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.63921355 9.52961141 13.90655863
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74433230 8.83247206 12.16262134
7.55531834 6.06459417 8.42569670
6.52812991 5.64037208 15.20995831
5.06043722 6.64360761 7.82687232
4.14302810 5.73546407 15.92426031
5.51610394 3.33425929 16.21791011
5.27129943 2.60226704 13.63519370
8.07507160 7.58757779 16.36829497
1.18212029 3.57020757 15.78055351
1.68226749 6.27255559 14.71895279
6.34747421 5.00034965 17.88115193
3.85010507 6.51931130 18.49827942
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
5.99437835 2.20684955 13.09918642
0.79749318 0.13222341 14.50850803
7.47794376 8.34851437 16.27365089
1.45405932 2.62946831 15.82137250
1.19394386 5.96530978 15.50372994
7.32718890 5.14890220 18.01417383
4.64338110 6.05515046 18.66638708
3.68349805 6.61025299 17.56661377
--------------------------------------------------------------------------------------------------------
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 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. 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 1352
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) : 0.4229748E+04 (-0.2386146E+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 = 45875.61739527
-Hartree energ DENC = -75986.23192453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64367510
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01015588
eigenvalues EBANDS = -1932.35147143
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.74774670 eV
energy without entropy = 4229.73759082 energy(sigma->0) = 4229.74436140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4658579E+04 (-0.4561566E+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 = 45875.61739527
-Hartree energ DENC = -75986.23192453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64367510
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01542228
eigenvalues EBANDS = -6590.93564593
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.83116140 eV
energy without entropy = -428.84658368 energy(sigma->0) = -428.83630216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5137879E+03 (-0.5115444E+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 = 45875.61739527
-Hartree energ DENC = -75986.23192453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64367510
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04311723
eigenvalues EBANDS = -7104.75121153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.61903205 eV
energy without entropy = -942.66214928 energy(sigma->0) = -942.63340446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1230493E+02 (-0.1225808E+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 = 45875.61739527
-Hartree energ DENC = -75986.23192453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64367510
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04209936
eigenvalues EBANDS = -7117.05512812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.92396650 eV
energy without entropy = -954.96606586 energy(sigma->0) = -954.93799962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4051768E+00 (-0.4046216E+00)
number of electron 559.9999652 magnetization
augmentation part 51.9024076 magnetization
Broyden mixing:
rms(total) = 0.81131E+01 rms(broyden)= 0.81074E+01
rms(prec ) = 0.84259E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61739527
-Hartree energ DENC = -75986.23192453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64367510
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04145491
eigenvalues EBANDS = -7117.45966044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.32914328 eV
energy without entropy = -955.37059819 energy(sigma->0) = -955.34296158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1082970E+03 (-0.4719590E+02)
number of electron 559.9999713 magnetization
augmentation part 42.2436685 magnetization
Broyden mixing:
rms(total) = 0.37583E+01 rms(broyden)= 0.37560E+01
rms(prec ) = 0.37910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1319
1.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61739527
-Hartree energ DENC = -77293.10780279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.62845401
PAW double counting = 45817.95206808 -45421.30683459
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5762.54419542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03214855 eV
energy without entropy = -847.04374445 energy(sigma->0) = -847.03601385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4550837E+00 (-0.1442282E+01)
number of electron 559.9999716 magnetization
augmentation part 41.5676134 magnetization
Broyden mixing:
rms(total) = 0.14606E+01 rms(broyden)= 0.14604E+01
rms(prec ) = 0.14886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
1.2749 1.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61739527
-Hartree energ DENC = -77499.04511367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.66760368
PAW double counting = 65318.05915739 -64921.05986076
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5567.54501367
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57706488 eV
energy without entropy = -846.58866076 energy(sigma->0) = -846.58093017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3240278E+00 (-0.9466549E-01)
number of electron 559.9999715 magnetization
augmentation part 41.7759506 magnetization
Broyden mixing:
rms(total) = 0.59779E+00 rms(broyden)= 0.59777E+00
rms(prec ) = 0.61492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
1.0855 1.0855 2.5038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61739527
-Hartree energ DENC = -77595.23151490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.60212015
PAW double counting = 75229.68231716 -74832.73989349
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5474.91222811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25303704 eV
energy without entropy = -846.26463292 energy(sigma->0) = -846.25690233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3676762E-01 (-0.4181782E-01)
number of electron 559.9999715 magnetization
augmentation part 41.7050312 magnetization
Broyden mixing:
rms(total) = 0.86348E-01 rms(broyden)= 0.86302E-01
rms(prec ) = 0.96340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4939
2.5170 1.0358 1.0358 1.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61739527
-Hartree energ DENC = -77719.61411371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.50564189
PAW double counting = 83074.76703042 -82678.38923294
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5355.83175723
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21626942 eV
energy without entropy = -846.22786530 energy(sigma->0) = -846.22013472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.6583583E-02 (-0.6954419E-02)
number of electron 559.9999715 magnetization
augmentation part 41.6621667 magnetization
Broyden mixing:
rms(total) = 0.59224E-01 rms(broyden)= 0.59195E-01
rms(prec ) = 0.67147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3871
2.5544 1.6552 1.0230 1.0230 0.6797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61739527
-Hartree energ DENC = -77742.21672687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04192869
PAW double counting = 82622.43765378 -82226.03007834
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5333.80179241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22285301 eV
energy without entropy = -846.23444888 energy(sigma->0) = -846.22671830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2044795E-03 (-0.7129739E-03)
number of electron 559.9999715 magnetization
augmentation part 41.6748417 magnetization
Broyden mixing:
rms(total) = 0.33152E-01 rms(broyden)= 0.33149E-01
rms(prec ) = 0.41662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4639
2.5133 2.2045 1.0296 1.0296 1.0033 1.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61739527
-Hartree energ DENC = -77753.46246520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16090614
PAW double counting = 82413.79406690 -82017.30558057
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5322.75573793
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22264853 eV
energy without entropy = -846.23424440 energy(sigma->0) = -846.22651382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.8360278E-03 (-0.5861211E-03)
number of electron 559.9999715 magnetization
augmentation part 41.6752482 magnetization
Broyden mixing:
rms(total) = 0.11504E-01 rms(broyden)= 0.11494E-01
rms(prec ) = 0.20715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
2.9598 2.5138 1.1449 1.1449 0.9047 0.9378 0.9378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61739527
-Hartree energ DENC = -77769.55634542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29669233
PAW double counting = 82107.44682347 -81710.89792285
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5306.85889424
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22348456 eV
energy without entropy = -846.23508043 energy(sigma->0) = -846.22734985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2804504E-02 (-0.4066086E-03)
number of electron 559.9999715 magnetization
augmentation part 41.6802415 magnetization
Broyden mixing:
rms(total) = 0.12787E-01 rms(broyden)= 0.12781E-01
rms(prec ) = 0.16976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5112
3.0958 2.5427 1.1439 1.1439 1.2338 1.0911 0.9192 0.9192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61739527
-Hartree energ DENC = -77783.12709349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37719614
PAW double counting = 81995.38806341 -81598.78907005
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5293.42154720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22628906 eV
energy without entropy = -846.23788494 energy(sigma->0) = -846.23015435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3740300E-02 (-0.2716620E-03)
number of electron 559.9999715 magnetization
augmentation part 41.6799336 magnetization
Broyden mixing:
rms(total) = 0.86543E-02 rms(broyden)= 0.86458E-02
rms(prec ) = 0.11525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5849
3.4124 2.4758 1.9846 1.1801 1.1801 0.8853 1.0735 1.0363 1.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61739527
-Hartree energ DENC = -77790.99736193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40231344
PAW double counting = 82049.58958231 -81652.99090387
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5285.57982146
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23002936 eV
energy without entropy = -846.24162524 energy(sigma->0) = -846.23389465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4249082E-02 (-0.1156480E-03)
number of electron 559.9999715 magnetization
augmentation part 41.6770594 magnetization
Broyden mixing:
rms(total) = 0.39051E-02 rms(broyden)= 0.38989E-02
rms(prec ) = 0.55977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7045
4.6675 2.7643 2.4604 1.0902 1.0902 1.0824 1.0824 0.8846 0.9613 0.9613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61739527
-Hartree energ DENC = -77799.48117082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44520103
PAW double counting = 82131.63524485 -81735.04452949
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5277.13518615
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23427844 eV
energy without entropy = -846.24587432 energy(sigma->0) = -846.23814373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2024337E-02 (-0.3630267E-04)
number of electron 559.9999715 magnetization
augmentation part 41.6766736 magnetization
Broyden mixing:
rms(total) = 0.35797E-02 rms(broyden)= 0.35786E-02
rms(prec ) = 0.42515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7304
5.3362 2.8209 2.4722 1.0764 1.0764 1.1753 1.1753 1.0563 1.0563 0.8945
0.8945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61739527
-Hartree energ DENC = -77803.59861209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44459713
PAW double counting = 82147.26959805 -81750.68038648
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5273.01766153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23630278 eV
energy without entropy = -846.24789866 energy(sigma->0) = -846.24016807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.9859137E-03 (-0.2530735E-04)
number of electron 559.9999715 magnetization
augmentation part 41.6771117 magnetization
Broyden mixing:
rms(total) = 0.25989E-02 rms(broyden)= 0.25968E-02
rms(prec ) = 0.30471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7083
5.6031 2.8272 2.4427 1.4482 1.1863 1.1863 1.0441 1.0441 0.8714 0.8714
0.9872 0.9872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61739527
-Hartree energ DENC = -77804.86744908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44029078
PAW double counting = 82136.56646705 -81739.97782378
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5271.74493582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23728869 eV
energy without entropy = -846.24888457 energy(sigma->0) = -846.24115399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.6724239E-03 (-0.3093493E-05)
number of electron 559.9999715 magnetization
augmentation part 41.6771340 magnetization
Broyden mixing:
rms(total) = 0.12340E-02 rms(broyden)= 0.12337E-02
rms(prec ) = 0.16069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8666
6.8550 3.2216 2.5021 2.5021 0.9711 0.9711 1.1677 1.1677 0.8713 1.0381
1.0381 0.9801 0.9801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61739527
-Hartree energ DENC = -77805.53558148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43865838
PAW double counting = 82125.02708246 -81728.43946579
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5271.07481684
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23796112 eV
energy without entropy = -846.24955700 energy(sigma->0) = -846.24182641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.5321232E-03 (-0.4401628E-05)
number of electron 559.9999715 magnetization
augmentation part 41.6774108 magnetization
Broyden mixing:
rms(total) = 0.66138E-03 rms(broyden)= 0.66039E-03
rms(prec ) = 0.80514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8524
7.1763 3.3641 2.5311 2.5205 0.9831 0.9831 1.2069 1.2069 1.0278 1.0278
0.8759 0.8759 1.0772 1.0772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61739527
-Hartree energ DENC = -77806.24498323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43615049
PAW double counting = 82119.69878533 -81723.11184222
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5270.36276575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23849324 eV
energy without entropy = -846.25008912 energy(sigma->0) = -846.24235853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.9035934E-04 (-0.2544742E-05)
number of electron 559.9999715 magnetization
augmentation part 41.6772021 magnetization
Broyden mixing:
rms(total) = 0.61656E-03 rms(broyden)= 0.61573E-03
rms(prec ) = 0.69562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8176
7.3914 3.4950 2.8032 2.4678 1.2164 1.2164 0.9743 0.9743 1.2572 0.9314
0.9314 1.0319 1.0319 0.8218 0.7195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61739527
-Hartree energ DENC = -77806.35342970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43809286
PAW double counting = 82121.19141583 -81724.60418030
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5270.25664443
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23858360 eV
energy without entropy = -846.25017948 energy(sigma->0) = -846.24244889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4218978E-04 (-0.3223983E-06)
number of electron 559.9999715 magnetization
augmentation part 41.6773203 magnetization
Broyden mixing:
rms(total) = 0.53249E-03 rms(broyden)= 0.53246E-03
rms(prec ) = 0.58106E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8352
7.5238 3.7393 2.7919 2.4421 1.7897 1.1779 1.1779 1.0517 1.0517 0.8816
0.8990 0.8990 0.9457 0.9457 1.0229 1.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61739527
-Hartree energ DENC = -77806.38716149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43787908
PAW double counting = 82120.53416332 -81723.94594432
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5270.22372453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23862579 eV
energy without entropy = -846.25022167 energy(sigma->0) = -846.24249108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2486314E-04 (-0.2316386E-06)
number of electron 559.9999715 magnetization
augmentation part 41.6773774 magnetization
Broyden mixing:
rms(total) = 0.23336E-03 rms(broyden)= 0.23324E-03
rms(prec ) = 0.26687E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9016
7.7731 4.6022 2.9223 2.4787 2.3535 0.9693 0.9693 1.0377 1.0377 1.1512
1.1512 1.0643 1.0643 1.0739 0.9937 0.8426 0.8426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61739527
-Hartree energ DENC = -77806.42078017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43814068
PAW double counting = 82122.59661091 -81726.00781189
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5270.19097233
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23865065 eV
energy without entropy = -846.25024653 energy(sigma->0) = -846.24251594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9665215E-05 (-0.1502695E-06)
number of electron 559.9999715 magnetization
augmentation part 41.6773774 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61739527
-Hartree energ DENC = -77806.46892085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43921465
PAW double counting = 82123.21287531 -81726.62395834
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5270.14403324
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23866032 eV
energy without entropy = -846.25025620 energy(sigma->0) = -846.24252561
--------------------------------------------------------------------------------------------------------
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 -90.3012 2 -90.2969 3 -90.2159 4 -89.9543 5 -90.0666
6 -90.2200 7 -90.4272 8 -90.1868 9 -90.2414 10 -90.4278
11 -89.9270 12 -90.4251 13 -90.2076 14 -90.3517 15 -90.4481
16 -90.2770 17 -91.1620 18 -89.9673 19 -90.3871 20 -90.1909
21 -90.4585 22 -90.2376 23 -90.1716 24 -90.6684 25 -89.9466
26 -90.5649 27 -90.1851 28 -91.1756 29 -90.7963 30 -90.5882
31 -90.8655 32 -75.4425 33 -76.2979 34 -76.1497 35 -76.0217
36 -76.4563 37 -76.1213 38 -76.1428 39 -75.8887 40 -76.0602
41 -76.2495 42 -76.0695 43 -75.7524 44 -76.1919 45 -76.3212
46 -76.1912 47 -76.7326 48 -75.4710 49 -75.9824 50 -76.1026
51 -76.1758 52 -76.4251 53 -76.2207 54 -76.1576 55 -76.2248
56 -76.0483 57 -76.3401 58 -76.0494 59 -76.3792 60 -76.1220
61 -76.0743 62 -76.5549 63 -75.4707 64 -76.4955 65 -76.1309
66 -76.9157 67 -76.5065 68 -76.4249 69 -76.1158 70 -76.5955
71 -76.0712 72 -76.3553 73 -76.0550 74 -76.5425 75 -76.2667
76 -76.7630 77 -76.2851 78 -76.3477 79 -75.4957 80 -76.1050
81 -76.0877 82 -76.5104 83 -76.4901 84 -76.2367 85 -76.1577
86 -76.9137 87 -76.0475 88 -76.5142 89 -76.0375 90 -76.4729
91 -76.1764 92 -76.1493 93 -76.1868 94 -76.4626 95 -76.3456
96 -76.4683 97 -76.3235 98 -76.3450 99 -76.1624 100 -76.0822
101 -74.9487 102 -38.9302 103 -40.6662 104 -38.9664 105 -40.6213
106 -38.9427 107 -40.7108 108 -38.9711 109 -40.6921 110 -40.4217
111 -40.3454 112 -40.5750 113 -40.2116 114 -40.2023 115 -40.1325
116 -39.5794 117 -39.2956
E-fermi : -1.5219 XC(G=0): -6.1481 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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263 -3.0097 2.00000
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265 -2.9738 2.00000
266 -2.9595 2.00000
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268 -2.8643 2.00000
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270 -2.8056 2.00000
271 -2.7450 2.00000
272 -2.7333 2.00000
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275 -2.6533 2.00000
276 -2.5623 2.00000
277 -2.5030 2.00000
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279 -2.4264 2.00000
280 -1.6904 2.00034
281 2.4814 -0.00000
282 3.1275 -0.00000
283 3.4891 -0.00000
284 3.7483 -0.00000
285 4.3495 0.00000
286 4.4599 0.00000
287 4.4912 0.00000
288 4.5370 0.00000
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290 4.7224 0.00000
291 4.7883 0.00000
292 4.8871 0.00000
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294 5.1938 0.00000
295 5.2350 0.00000
296 5.2961 0.00000
297 5.3442 0.00000
298 5.3836 0.00000
299 5.4308 0.00000
300 5.4624 0.00000
301 5.5833 0.00000
302 5.6201 0.00000
303 5.7021 0.00000
304 5.7493 0.00000
305 5.8294 0.00000
306 5.8680 0.00000
307 5.9240 0.00000
308 6.0019 0.00000
309 6.0416 0.00000
310 6.0982 0.00000
311 6.1940 0.00000
312 6.2248 0.00000
313 6.2367 0.00000
314 6.2413 0.00000
315 6.2974 0.00000
316 6.3420 0.00000
317 6.3655 0.00000
318 6.3917 0.00000
319 6.4070 0.00000
320 6.4278 0.00000
321 6.5374 0.00000
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323 6.5717 0.00000
324 6.6072 0.00000
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327 6.6676 0.00000
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335 6.8977 0.00000
336 6.9328 0.00000
337 6.9556 0.00000
338 6.9893 0.00000
339 7.0608 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
19.209 26.806 -0.002 -0.000 -0.001 -0.003 -0.001 -0.002
26.806 37.411 -0.003 -0.001 -0.001 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.015 -0.010 0.059 6.441 0.022 -0.015 -2.147 -0.009
0.077 -0.043 -0.119 0.022 5.977 0.046 -0.009 -1.965
-0.082 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 0.020 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 57490.56224 57461.86673-69077.00017 -74.32150 373.75532 -137.02789
Hartree 67435.22556 67161.55681-56790.23039 7.64092 429.21931 -98.94437
E(xc) -2610.47317 -2608.99695 -2610.39854 0.64913 -0.17225 -0.33203
Local ************************117965.20408 72.48642 -825.80271 206.79192
n-local -800.88026 -795.93380 -784.30515 -11.16030 -5.52903 1.02804
augment 335.43423 332.15949 329.93520 0.91529 2.01721 1.64256
Kinetic 10527.98170 10476.59196 10439.36930 12.06243 30.22709 22.06811
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.7486633 -25.2553261 -43.8284946 8.2723829 3.7149474 -4.7736500
in kB -14.9440512 -18.1899374 -31.5671067 5.9581146 2.6756598 -3.4381815
external PRESSURE = -21.5670318 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
-----------------------------------------------------------------------------------------------
0.466E+01 0.109E+02 0.734E+02 -.421E+01 -.101E+02 -.733E+02 -.441E+00 -.723E+00 -.608E-01 -.354E-04 -.910E-04 -.241E-03
0.230E+01 0.778E+01 0.231E+03 -.246E+01 -.757E+01 -.231E+03 0.791E-01 -.261E+00 -.316E+00 -.994E-05 -.441E-04 0.183E-03
0.433E+02 0.564E+02 -.455E+03 -.432E+02 -.573E+02 0.456E+03 -.145E+00 0.874E+00 -.351E+00 0.829E-04 -.225E-03 0.338E-03
0.238E+01 -.910E+01 0.508E+03 -.271E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.146E+01 0.444E-04 -.476E-04 0.249E-03
0.178E+02 -.158E+00 -.762E+02 -.150E+02 0.143E+01 0.769E+02 -.294E+01 -.781E+00 -.130E+01 -.813E-04 -.395E-04 -.402E-03
0.815E+01 0.280E+00 0.375E+03 -.797E+01 -.102E+00 -.375E+03 -.184E+00 -.169E+00 0.290E+00 -.569E-04 -.440E-04 0.441E-03
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0.899E+02 -.467E+02 0.892E+03 -.116E+03 0.422E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.271E-03 -.308E-03 0.258E-03
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0.684E+02 -.480E+02 0.908E+03 -.898E+02 0.414E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 0.259E-04 -.276E-03 0.238E-04
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.419E-05 -.380E-04 -.167E-05
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.116E-04 -.543E-04 -.336E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.117E-04 0.617E-05 0.312E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.866E-05 0.683E-04 -.843E-04
-.325E+02 0.389E+02 -.275E+02 0.382E+02 -.419E+02 0.230E+02 -.567E+01 0.305E+01 0.444E+01 -.197E-05 -.353E-04 0.217E-04
0.458E+02 0.546E+02 -.958E+02 -.517E+02 -.593E+02 0.924E+02 0.581E+01 0.466E+01 0.340E+01 -.221E-04 -.867E-04 0.420E-04
0.478E+02 -.752E+02 -.145E+03 -.528E+02 0.818E+02 0.145E+03 0.501E+01 -.659E+01 0.548E+00 -.933E-04 -.242E-04 0.120E-03
-.250E+02 0.748E+02 -.162E+03 0.275E+02 -.825E+02 0.163E+03 -.243E+01 0.774E+01 -.460E+00 0.213E-04 -.690E-05 0.235E-03
0.309E+02 -.426E+01 -.199E+03 -.352E+02 0.175E+01 0.206E+03 0.432E+01 0.248E+01 -.660E+01 0.129E-04 0.469E-04 0.270E-03
-.869E+02 -.105E+02 -.156E+03 0.928E+02 0.116E+02 0.156E+03 -.731E+01 -.102E+01 -.128E+01 0.873E-05 0.388E-04 0.125E-03
-.571E+02 0.268E+02 -.139E+03 0.670E+02 -.325E+02 0.141E+03 -.804E+01 0.468E+01 -.215E+01 -.144E-03 0.630E-04 0.909E-04
0.354E+02 -.363E+02 -.630E+02 -.371E+02 0.372E+02 0.533E+02 0.191E+01 -.103E+01 0.875E+01 -.382E-04 0.392E-04 0.250E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.450E+02 0.874E+02 -.298E-12 -.711E-13 -.259E-11 0.135E+03 0.451E+02 -.874E+02 -.365E-03 0.584E-03 0.249E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.005458 0.064024 0.067423
3.63426 1.19171 7.19257 -0.078402 -0.054562 -0.075093
2.94838 0.85828 14.26190 -0.027709 -0.068160 -0.082743
0.97123 3.85722 3.50329 -0.012690 -0.028790 -0.023408
0.90298 3.70573 10.83359 -0.169772 0.491380 -0.637549
3.41744 3.59745 5.35298 -0.004335 0.008342 -0.080301
3.35301 3.37472 12.56309 0.081904 0.022140 0.162384
1.24822 6.13428 8.94548 -0.106906 -0.231643 0.219233
3.69168 6.06675 7.18110 -0.032647 0.006081 0.034333
3.22426 5.75666 14.48680 0.254253 -0.130497 0.140949
1.09875 8.71490 3.43082 -0.003605 -0.010737 -0.038168
0.85291 8.51974 10.85694 0.270532 -0.130049 -0.076965
3.49687 8.47842 5.34982 -0.012531 -0.033082 -0.085112
3.35987 8.17642 12.62865 0.078152 -0.105666 0.092752
6.08082 1.67149 9.05690 0.020396 -0.054017 -0.215117
8.46497 0.94761 7.21716 0.074240 -0.026129 -0.108714
7.93422 1.18295 14.44788 -0.022765 -0.029049 -0.002781
5.80672 3.57953 3.47663 0.043648 -0.016877 -0.013184
5.83939 4.12208 10.79654 -0.296644 0.856542 -0.231953
8.24510 3.37049 5.37307 0.016475 0.057644 -0.083161
8.15987 3.43685 12.55292 0.059155 -0.014104 -0.015189
6.15272 6.59847 9.01979 -0.058752 -0.080583 0.113791
8.52731 5.87548 7.14392 0.059276 0.015770 0.020715
7.97632 6.39465 15.24621 -0.302539 -0.084283 -0.103283
5.87792 8.45681 3.45466 0.041898 -0.006134 -0.002960
5.74215 8.99612 10.84903 0.340621 -0.632530 0.542505
8.34349 8.26946 5.30158 -0.001322 0.011650 -0.105632
8.19005 8.33723 12.75734 0.040053 0.104556 -0.062020
9.40317 3.76736 15.24764 0.115696 -0.076230 0.031617
5.29299 2.08959 15.20871 -0.090601 0.283898 0.117683
5.55049 4.98601 16.36297 1.795606 -0.878772 0.055868
0.68906 0.15158 2.41805 -0.010648 -0.017295 0.019668
0.78567 0.28331 10.26951 -0.111871 0.009735 -0.071550
2.92915 2.34931 6.28508 0.005024 0.008559 0.034156
2.93281 1.81669 12.93446 -0.024843 0.027324 -0.052196
1.49618 2.62137 2.51760 0.005057 0.038328 0.010119
1.51343 2.69829 9.71899 -0.019025 -0.154204 -0.066039
4.06631 4.77389 6.27283 0.020616 -0.070317 -0.008681
3.48544 4.26102 13.93815 0.058865 -0.185882 -0.034032
4.52441 3.01355 4.30959 0.032159 -0.021562 0.012158
4.36128 3.65678 11.25752 -0.551537 -0.671238 1.236370
2.16173 4.24702 4.55125 -0.040799 0.021204 0.018678
1.92263 3.96515 12.03070 0.056207 0.003473 0.009162
2.59657 0.68791 8.34404 0.026687 -0.004434 -0.016161
1.47664 0.68686 14.93664 -0.053045 0.009063 -0.003135
0.12807 1.41329 7.87155 -0.035063 0.028696 -0.026714
8.73828 2.24079 15.42379 -0.004365 0.039182 0.017569
0.48642 5.07362 2.56712 -0.004536 -0.015884 0.023085
0.68239 5.13945 10.10047 -0.270692 0.168750 -0.468934
2.99592 7.23511 6.28094 -0.015295 0.048407 -0.006369
3.68333 6.69579 13.21540 0.195801 0.134863 0.273699
1.60715 7.43449 2.49554 0.004275 0.001610 0.020407
1.39514 7.58721 9.65202 -0.021293 0.134792 0.057747
4.10124 9.67208 6.28252 0.019824 -0.027169 0.023364
3.66413 9.20222 13.85428 -0.006128 -0.038585 -0.040587
4.63566 7.89038 4.34491 0.013142 0.003118 0.031680
4.27747 8.48321 11.32740 0.121132 -0.017052 -0.077013
2.26703 9.11407 4.49902 -0.017719 0.024599 0.032226
1.81099 8.41930 12.17347 0.082703 -0.064152 0.010565
2.69151 5.62938 8.39388 0.061967 0.022130 -0.066222
0.27148 6.26216 7.65740 -0.008945 0.065373 -0.074077
8.99371 5.23337 15.91767 -0.065286 0.118575 0.019929
5.42859 9.62889 2.44543 0.010613 -0.012879 0.012912
5.59987 0.78541 10.34024 0.068212 -0.047808 0.235844
7.95691 1.90265 6.00586 -0.027772 0.025064 0.039162
7.64455 1.95260 13.02671 0.036779 0.025596 -0.014865
6.33020 2.31104 2.53359 -0.014773 0.024893 0.008969
6.41125 3.16724 9.60722 0.081063 -0.050387 0.197552
8.55761 4.33848 6.64003 -0.012503 -0.087007 -0.032165
8.98527 4.16933 13.72358 0.046877 0.035287 0.026338
9.49345 3.21236 4.35201 0.051055 -0.031193 0.001449
9.21417 3.18482 11.40914 1.036338 -0.321916 -1.706945
6.97112 3.95283 4.55476 -0.043309 0.013966 0.014246
6.86880 4.24447 12.05247 0.042013 -0.001724 -0.013098
7.38561 0.95345 8.42688 -0.091431 0.026573 0.080845
6.51183 0.94714 15.24590 -0.107490 0.042314 -0.019146
4.94423 1.81539 7.91366 0.075826 0.017459 0.087353
3.82567 1.45874 15.51115 0.193635 0.007754 -0.005910
5.39188 4.76836 2.47371 -0.007957 -0.002898 -0.008381
5.71996 5.64559 10.25988 -0.192742 0.059850 -0.337609
8.04192 6.78240 5.88734 -0.033437 0.040236 0.004401
8.15571 7.00019 13.70658 0.171750 -0.106369 0.162093
6.37031 7.17392 2.51569 0.011610 0.018763 0.013881
6.31022 8.09821 9.62411 -0.013822 0.121048 -0.049732
8.65981 9.20799 6.59356 0.011292 -0.025243 0.020434
8.63921 9.52961 13.90656 0.040572 0.021489 -0.017612
9.59077 8.13619 4.28109 0.063047 -0.027271 0.018726
9.11864 8.07752 11.38299 -0.759766 0.396153 1.672870
7.07350 8.86620 4.48648 -0.052938 0.039009 -0.000615
6.74433 8.83247 12.16262 0.063748 -0.009272 0.007796
7.55532 6.06459 8.42570 -0.020547 -0.007919 -0.003927
6.52813 5.64037 15.20996 0.145051 0.016000 0.111662
5.06044 6.64361 7.82687 0.007161 0.021184 -0.045064
4.14303 5.73546 15.92426 -0.589835 0.030685 -0.186240
5.51610 3.33426 16.21791 -0.207839 0.273194 -0.268077
5.27130 2.60227 13.63519 -0.002809 -0.144472 0.015933
8.07507 7.58758 16.36829 0.028104 -0.126086 -0.073346
1.18212 3.57021 15.78055 -0.042970 -0.044885 -0.049864
1.68227 6.27256 14.71895 0.588767 -0.026010 0.402225
6.34747 5.00035 17.88115 -0.624163 0.787186 -0.687803
3.85011 6.51931 18.49828 -2.117674 1.316398 1.505857
0.99677 1.09538 2.51430 0.003065 -0.016026 -0.013149
1.93781 2.90544 1.70088 0.007450 -0.015710 -0.004245
0.92650 5.96792 2.56807 0.009625 0.010069 -0.010811
2.03831 7.68318 1.66149 0.000309 -0.015626 0.004971
5.76374 0.82128 2.53251 0.003463 -0.014751 -0.027960
6.70644 2.57656 1.67841 0.000173 -0.011908 0.001902
5.76637 5.69054 2.53888 0.013684 0.017451 -0.011201
6.75992 7.42664 1.66255 0.004133 -0.019671 0.004234
5.99438 2.20685 13.09919 -0.004451 -0.010579 -0.055341
0.79749 0.13222 14.50851 -0.080241 -0.039048 -0.021345
7.47794 8.34851 16.27365 0.011041 0.011815 0.001293
1.45406 2.62947 15.82137 0.007755 0.025469 0.001949
1.19394 5.96531 15.50373 0.018702 -0.028986 0.132152
7.32719 5.14890 18.01417 -1.367891 0.095538 -0.619958
4.64338 6.05515 18.66639 1.902169 -0.992194 0.106278
3.68350 6.61025 17.56661 0.142769 -0.132748 -1.003708
-----------------------------------------------------------------------------------
total drift: 0.068706 0.071103 0.007938
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2386603163 eV
energy without entropy= -846.2502561969 energy(sigma->0) = -846.24252561
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.989 0.505 2.126
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.617 0.940 0.467 2.024
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.119
13 0.619 0.975 0.508 2.102
14 0.623 0.983 0.513 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 0.623 0.987 0.520 2.129
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 0.618 0.937 0.461 2.017
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.086
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.440 1.941
29 0.623 0.957 0.474 2.055
30 0.627 0.972 0.489 2.089
31 0.608 0.907 0.438 1.953
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 2.979 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 4.233
39 1.235 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.240 2.972 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 1.236 2.983 0.006 4.224
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 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.234 2.993 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.196
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 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 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.259
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 2.953 0.007 4.200
77 1.231 3.005 0.005 4.241
78 1.245 2.970 0.008 4.222
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 2.973 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.230 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.978 0.006 4.224
93 1.231 3.007 0.005 4.242
94 1.234 2.954 0.005 4.193
95 1.233 2.983 0.005 4.221
96 1.246 2.981 0.010 4.237
97 1.244 2.953 0.011 4.207
98 1.246 2.956 0.011 4.213
99 1.246 2.952 0.010 4.208
100 1.234 2.928 0.008 4.170
101 1.242 2.988 0.016 4.247
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 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.141 0.005 0.000 0.147
116 0.167 0.007 0.001 0.175
117 0.161 0.007 0.000 0.168
--------------------------------------------------
tot 108.11 239.20 16.04 363.35
total amount of memory used by VASP MPI-rank0 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. 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): 1001.979
User time (sec): 816.288
System time (sec): 185.690
Elapsed time (sec): 1003.184
Maximum memory used (kb): 943124.
Average memory used (kb): N/A
Minor page faults: 306365
Major page faults: 0
Voluntary context switches: 23053