./iterations/neb0_image03_iter59_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 15:59:17
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.336 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.67
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 57 1.62 51 1.62 55 1.62 59 1.64
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.821 0.656 0.650- 92 1.63 97 1.64 82 1.65 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.857 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.575 0.508 0.694- 92 1.63 95 1.63 100 1.65 94 1.65
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 0.300 0.186 0.552- 3 1.64 7 1.65
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.359 0.436 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.513- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.149 0.071 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 17 1.65 29 1.68
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.388 0.689 0.567- 14 1.62 10 1.64
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.858 0.519- 14 1.64 12 1.64
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.538 0.680- 29 1.67 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.202 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 0.924 0.429 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.097 0.650- 17 1.65 30 1.66
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.148 0.661- 30 1.62 3 1.64
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.844 0.720 0.585- 28 1.64 24 1.65
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.980 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.907 0.519- 28 1.64 26 1.67
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.676 0.573 0.646- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.585 0.679- 31 1.65 10 1.67
95 0.567 0.341 0.690- 30 1.61 31 1.63
96 0.540 0.263 0.581- 110 0.98 30 1.65
97 0.828 0.776 0.698- 112 0.97 24 1.64
98 0.123 0.365 0.673- 113 0.98 29 1.62
99 0.184 0.649 0.634- 114 0.98 10 1.63
100 0.637 0.533 0.759- 115 0.97 31 1.65
101 0.403 0.660 0.792- 116 0.97 117 0.99
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.616 0.225 0.558- 96 0.98
111 0.079 0.013 0.619- 45 0.98
112 0.769 0.856 0.695- 97 0.97
113 0.150 0.268 0.675- 98 0.98
114 0.129 0.610 0.665- 99 0.98
115 0.736 0.537 0.762- 100 0.97
116 0.492 0.621 0.800- 101 0.97
117 0.396 0.660 0.750- 101 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.300720830 0.087012130 0.608149140
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344549210 0.345373540 0.536178970
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336028070 0.589536080 0.619161470
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346775490 0.836634510 0.539468690
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813673980 0.122712030 0.616918730
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838108510 0.353770770 0.535900830
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.821302540 0.655857980 0.649710710
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841594070 0.856833800 0.544558120
0.966307150 0.387301650 0.650895980
0.541697080 0.212637710 0.648038030
0.574867140 0.507646850 0.694077400
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.299839990 0.185768000 0.551592640
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359099160 0.435548760 0.594799640
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197881620 0.407068020 0.513426990
0.266469850 0.070596270 0.356161400
0.149061890 0.071101850 0.636556790
0.013143400 0.145037230 0.335993460
0.895333470 0.231905180 0.658846820
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387790690 0.688994520 0.566715540
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375386880 0.944323840 0.591029720
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187483210 0.857912090 0.519214400
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925174770 0.538290730 0.679507740
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785316600 0.201693490 0.556224890
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.923671820 0.428897100 0.585738230
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705399160 0.436129440 0.514350860
0.757940430 0.097847130 0.359697430
0.667364280 0.097336640 0.650409350
0.507396410 0.186302410 0.337791170
0.392406340 0.147991280 0.661348040
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.843715850 0.719511560 0.585149280
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886887710 0.979655830 0.593714360
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692963180 0.906735770 0.519246240
0.775356140 0.622372230 0.359647080
0.676361970 0.573024790 0.645812890
0.519321740 0.681792840 0.334086530
0.428523010 0.585283060 0.678990840
0.566640350 0.340612560 0.690376940
0.540268220 0.263198100 0.580866470
0.828309290 0.776448100 0.698227550
0.122745230 0.365201170 0.672682360
0.183554310 0.648950300 0.633762820
0.636737580 0.533152300 0.758636440
0.402525700 0.660400310 0.792464760
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
0.616039660 0.225165020 0.558156200
0.078804400 0.013281990 0.618964470
0.769257170 0.856352070 0.694923680
0.149691110 0.268497380 0.674799550
0.129461350 0.609891890 0.664784630
0.736347080 0.537173920 0.762028050
0.492372530 0.621222520 0.799708340
0.396105120 0.659700740 0.750428760
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
0.30072083 0.08701213 0.60814914
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34454921 0.34537354 0.53617897
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33602807 0.58953608 0.61916147
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34677549 0.83663451 0.53946869
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81367398 0.12271203 0.61691873
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83810851 0.35377077 0.53590083
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82130254 0.65585798 0.64971071
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84159407 0.85683380 0.54455812
0.96630715 0.38730165 0.65089598
0.54169708 0.21263771 0.64803803
0.57486714 0.50764685 0.69407740
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29983999 0.18576800 0.55159264
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35909916 0.43554876 0.59479964
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19788162 0.40706802 0.51342699
0.26646985 0.07059627 0.35616140
0.14906189 0.07110185 0.63655679
0.01314340 0.14503723 0.33599346
0.89533347 0.23190518 0.65884682
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38779069 0.68899452 0.56671554
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37538688 0.94432384 0.59102972
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18748321 0.85791209 0.51921440
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92517477 0.53829073 0.67950774
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78531660 0.20169349 0.55622489
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92367182 0.42889710 0.58573823
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70539916 0.43612944 0.51435086
0.75794043 0.09784713 0.35969743
0.66736428 0.09733664 0.65040935
0.50739641 0.18630241 0.33779117
0.39240634 0.14799128 0.66134804
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84371585 0.71951156 0.58514928
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88688771 0.97965583 0.59371436
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69296318 0.90673577 0.51924624
0.77535614 0.62237223 0.35964708
0.67636197 0.57302479 0.64581289
0.51932174 0.68179284 0.33408653
0.42852301 0.58528306 0.67899084
0.56664035 0.34061256 0.69037694
0.54026822 0.26319810 0.58086647
0.82830929 0.77644810 0.69822755
0.12274523 0.36520117 0.67268236
0.18355431 0.64895030 0.63376282
0.63673758 0.53315230 0.75863644
0.40252570 0.66040031 0.79246476
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
0.61603966 0.22516502 0.55815620
0.07880440 0.01328199 0.61896447
0.76925717 0.85635207 0.69492368
0.14969111 0.26849738 0.67479955
0.12946135 0.60989189 0.66478463
0.73634708 0.53717392 0.76202805
0.49237253 0.62122252 0.79970834
0.39610512 0.65970074 0.75042876
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.93032000 0.84787404 14.24752344
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35739776 3.36543029 12.56142933
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27436504 5.74462822 14.50551679
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37909134 8.15243439 12.63849984
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92869964 1.19574529 14.45297459
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16679752 3.44725559 12.55491316
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.00303477 6.39089003 15.22121461
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20076193 8.34926273 12.75773338
9.41600609 3.77399121 15.24898273
5.27846969 2.07200989 15.18202759
5.60168937 4.94667335 16.26062322
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92173681 1.81018284 12.92253586
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49917713 4.24412649 13.93477563
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92822183 3.96660105 12.02840323
2.59656749 0.68791265 8.34403531
1.45250676 0.69283918 14.91304878
0.12807350 1.41328918 7.87154726
8.72441584 2.25975828 15.43525247
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77875658 6.71378308 13.27683032
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.65788988 9.20179368 13.84645515
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82689639 8.35976994 12.16398881
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01519901 5.24527713 15.91928989
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65237625 1.96536591 13.03105873
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.00055379 4.17931059 13.72248782
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87363514 4.24978482 12.05004736
7.38561409 0.95345375 8.42687629
6.50301110 0.94847937 15.23758212
4.94423299 1.81539030 7.91366344
3.82373295 1.44207439 15.49385025
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.22143723 7.01115088 13.70869008
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64211765 9.54607990 13.90935004
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75245497 8.83552350 12.16473475
7.55531834 6.06459417 8.42569670
6.59068747 5.58373692 15.12989773
5.06043722 6.64360761 7.82687232
4.17566534 5.70318543 15.90718012
5.52152490 3.31903778 16.17393003
5.26454642 2.56468651 13.60835378
8.07131078 7.56595875 16.35785161
1.19606880 3.55863706 15.75938707
1.78861193 6.32357939 14.84759254
6.20457474 5.19520662 17.77309175
3.92233923 6.43515195 18.56561081
0.99676949 1.09538308 2.51430055
1.93780809 2.90544392 1.70087768
0.92649540 5.96792467 2.56806614
2.03831052 7.68318292 1.66148755
5.76373692 0.82128296 2.53251112
6.70643616 2.57655665 1.67840749
5.76637091 5.69054207 2.53888369
6.75991990 7.42663661 1.66255421
6.00288758 2.19408001 13.07630484
0.76789529 0.12942396 14.50090153
7.49588803 8.34456860 16.28044960
1.45863808 2.61632439 15.80898792
1.26151282 5.94298174 15.57436158
7.17520158 5.23439457 17.85254931
4.79783549 6.05339103 18.73531108
3.85977504 6.42833511 17.58080485
--------------------------------------------------------------------------------------------------------
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 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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) : 0.4236217E+04 (-0.2386760E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46131.95712550
-Hartree energ DENC = -76235.15305676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16137501
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01616642
eigenvalues EBANDS = -1933.82488501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.21664156 eV
energy without entropy = 4236.20047514 energy(sigma->0) = 4236.21125275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4666390E+04 (-0.4566671E+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 = 46131.95712550
-Hartree energ DENC = -76235.15305676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16137501
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02460420
eigenvalues EBANDS = -6600.22332239
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.17335803 eV
energy without entropy = -430.19796223 energy(sigma->0) = -430.18155943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129514E+03 (-0.5107430E+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 = 46131.95712550
-Hartree energ DENC = -76235.15305676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16137501
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01210326
eigenvalues EBANDS = -7113.16226046
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.12479705 eV
energy without entropy = -943.13690031 energy(sigma->0) = -943.12883147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1223083E+02 (-0.1218513E+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 = 46131.95712550
-Hartree energ DENC = -76235.15305676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16137501
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01201815
eigenvalues EBANDS = -7125.39300523
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.35562692 eV
energy without entropy = -955.36764507 energy(sigma->0) = -955.35963297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4024004E+00 (-0.4018735E+00)
number of electron 559.9999882 magnetization
augmentation part 51.8915497 magnetization
Broyden mixing:
rms(total) = 0.81269E+01 rms(broyden)= 0.81212E+01
rms(prec ) = 0.84383E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46131.95712550
-Hartree energ DENC = -76235.15305676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16137501
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01200187
eigenvalues EBANDS = -7125.79538929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.75802727 eV
energy without entropy = -955.77002913 energy(sigma->0) = -955.76202789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080646E+03 (-0.4704383E+02)
number of electron 559.9999907 magnetization
augmentation part 42.2546941 magnetization
Broyden mixing:
rms(total) = 0.37645E+01 rms(broyden)= 0.37622E+01
rms(prec ) = 0.37972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1353
1.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46131.95712550
-Hartree energ DENC = -77537.26416314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.09228398
PAW double counting = 45926.59224366 -45529.96838533
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5775.83128704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.69341555 eV
energy without entropy = -847.70501137 energy(sigma->0) = -847.69728083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4642856E+00 (-0.1446351E+01)
number of electron 559.9999909 magnetization
augmentation part 41.5726055 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.14893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46131.95712550
-Hartree energ DENC = -77743.97133025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.26807280
PAW double counting = 65622.82531664 -65225.88636335
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5580.15071817
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22912997 eV
energy without entropy = -847.24072583 energy(sigma->0) = -847.23299526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3334857E+00 (-0.9634867E-01)
number of electron 559.9999908 magnetization
augmentation part 41.7861601 magnetization
Broyden mixing:
rms(total) = 0.59329E+00 rms(broyden)= 0.59327E+00
rms(prec ) = 0.61052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
1.0863 1.0863 2.4982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46131.95712550
-Hartree energ DENC = -77838.92364537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.21991943
PAW double counting = 75665.23761772 -75268.35936395
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.75606449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89564430 eV
energy without entropy = -846.90724016 energy(sigma->0) = -846.89950958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4524777E-01 (-0.4072170E-01)
number of electron 559.9999909 magnetization
augmentation part 41.7116764 magnetization
Broyden mixing:
rms(total) = 0.85522E-01 rms(broyden)= 0.85476E-01
rms(prec ) = 0.96050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
2.5214 1.0377 1.0377 1.4061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46131.95712550
-Hartree energ DENC = -77960.91790090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11402014
PAW double counting = 83506.65098834 -83110.35104304
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5372.03235343
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85039653 eV
energy without entropy = -846.86199240 energy(sigma->0) = -846.85426182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6804797E-02 (-0.7435596E-02)
number of electron 559.9999909 magnetization
augmentation part 41.6679180 magnetization
Broyden mixing:
rms(total) = 0.59889E-01 rms(broyden)= 0.59860E-01
rms(prec ) = 0.67974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3794
2.5535 1.6483 1.0258 1.0258 0.6437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46131.95712550
-Hartree energ DENC = -77983.63711351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67763651
PAW double counting = 83083.56507862 -82687.22999969
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5349.91869562
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85720133 eV
energy without entropy = -846.86879719 energy(sigma->0) = -846.86106662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6804956E-04 (-0.6705244E-03)
number of electron 559.9999909 magnetization
augmentation part 41.6815825 magnetization
Broyden mixing:
rms(total) = 0.34501E-01 rms(broyden)= 0.34498E-01
rms(prec ) = 0.43178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.5066 2.2232 1.0349 1.0349 1.0103 1.0103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46131.95712550
-Hartree energ DENC = -77993.57252680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77435649
PAW double counting = 82877.78295258 -82481.36846144
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5340.15934646
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85713328 eV
energy without entropy = -846.86872914 energy(sigma->0) = -846.86099857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1445592E-02 (-0.7036606E-03)
number of electron 559.9999909 magnetization
augmentation part 41.6818076 magnetization
Broyden mixing:
rms(total) = 0.11959E-01 rms(broyden)= 0.11947E-01
rms(prec ) = 0.21007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
2.9364 2.5225 1.1428 1.1428 0.9012 0.9205 0.9205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46131.95712550
-Hartree energ DENC = -78009.91064166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91564101
PAW double counting = 82552.88930644 -82156.40948307
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5324.02929395
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85857887 eV
energy without entropy = -846.87017474 energy(sigma->0) = -846.86244416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3678283E-02 (-0.4486397E-03)
number of electron 559.9999909 magnetization
augmentation part 41.6870401 magnetization
Broyden mixing:
rms(total) = 0.13594E-01 rms(broyden)= 0.13588E-01
rms(prec ) = 0.17705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
3.1190 2.5429 1.1258 1.1258 1.1459 1.1459 0.8973 0.8973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46131.95712550
-Hartree energ DENC = -78022.10379819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98389170
PAW double counting = 82447.07274197 -82050.54257992
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5311.95840506
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86225715 eV
energy without entropy = -846.87385302 energy(sigma->0) = -846.86612244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4371679E-02 (-0.2980895E-03)
number of electron 559.9999909 magnetization
augmentation part 41.6870344 magnetization
Broyden mixing:
rms(total) = 0.95223E-02 rms(broyden)= 0.95141E-02
rms(prec ) = 0.12347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5747
3.4253 2.4824 2.0393 1.1261 1.1261 0.9061 1.0398 1.0136 1.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46131.95712550
-Hartree energ DENC = -78029.17955077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00761938
PAW double counting = 82494.46767196 -82097.93516923
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5304.91309253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86662883 eV
energy without entropy = -846.87822470 energy(sigma->0) = -846.87049412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4678281E-02 (-0.1097731E-03)
number of electron 559.9999909 magnetization
augmentation part 41.6844878 magnetization
Broyden mixing:
rms(total) = 0.33693E-02 rms(broyden)= 0.33632E-02
rms(prec ) = 0.54404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7014
4.7608 2.7499 2.5007 1.0905 1.0905 1.0696 1.0696 0.9071 0.9071 0.8683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46131.95712550
-Hartree energ DENC = -78036.86551874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04205441
PAW double counting = 82585.20582998 -82188.68201881
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5297.25754631
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87130711 eV
energy without entropy = -846.88290298 energy(sigma->0) = -846.87517240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2566271E-02 (-0.4613308E-04)
number of electron 559.9999909 magnetization
augmentation part 41.6833939 magnetization
Broyden mixing:
rms(total) = 0.37569E-02 rms(broyden)= 0.37555E-02
rms(prec ) = 0.44336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7146
5.3141 2.8303 2.4703 1.0446 1.0446 1.2287 1.0089 1.0089 1.1133 0.8631
0.9336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46131.95712550
-Hartree energ DENC = -78041.43346813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04766216
PAW double counting = 82612.39632982 -82215.87661929
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5292.69367030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87387338 eV
energy without entropy = -846.88546925 energy(sigma->0) = -846.87773867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1070159E-02 (-0.2217832E-04)
number of electron 559.9999909 magnetization
augmentation part 41.6834129 magnetization
Broyden mixing:
rms(total) = 0.25689E-02 rms(broyden)= 0.25671E-02
rms(prec ) = 0.30431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6956
5.5846 2.8125 2.4615 1.3547 1.0143 1.0143 1.1703 1.1703 1.0468 1.0468
0.8357 0.8357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46131.95712550
-Hartree energ DENC = -78042.56542903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04212002
PAW double counting = 82595.44275884 -82198.92387081
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5291.55641493
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87494354 eV
energy without entropy = -846.88653941 energy(sigma->0) = -846.87880883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.6684187E-03 (-0.3167165E-05)
number of electron 559.9999909 magnetization
augmentation part 41.6837362 magnetization
Broyden mixing:
rms(total) = 0.13884E-02 rms(broyden)= 0.13881E-02
rms(prec ) = 0.17846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8426
6.7095 3.1321 2.4878 2.4878 0.9700 0.9700 1.1736 1.1736 0.9755 0.9755
1.0163 1.0163 0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46131.95712550
-Hartree energ DENC = -78043.21797618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03897688
PAW double counting = 82585.00812179 -82188.48948712
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.90113968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87561196 eV
energy without entropy = -846.88720783 energy(sigma->0) = -846.87947725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5941247E-03 (-0.4053323E-05)
number of electron 559.9999909 magnetization
augmentation part 41.6840550 magnetization
Broyden mixing:
rms(total) = 0.70146E-03 rms(broyden)= 0.70070E-03
rms(prec ) = 0.87140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8458
7.0325 3.3933 2.5953 2.4743 0.9863 0.9863 1.1900 1.1900 1.0284 1.0284
1.1021 1.1021 0.8661 0.8661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46131.95712550
-Hartree energ DENC = -78043.97621363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03615238
PAW double counting = 82578.01365874 -82181.49586953
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.13982640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87620608 eV
energy without entropy = -846.88780195 energy(sigma->0) = -846.88007137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1140837E-03 (-0.3222880E-05)
number of electron 559.9999909 magnetization
augmentation part 41.6838231 magnetization
Broyden mixing:
rms(total) = 0.64896E-03 rms(broyden)= 0.64780E-03
rms(prec ) = 0.73276E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8112
7.2961 3.5665 2.7989 2.4809 1.2235 1.2235 0.9814 0.9814 1.2216 0.9249
0.9249 1.0399 0.9702 0.8449 0.6890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46131.95712550
-Hartree energ DENC = -78044.16726776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03872739
PAW double counting = 82579.60540424 -82183.08768377
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.95139263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87632017 eV
energy without entropy = -846.88791604 energy(sigma->0) = -846.88018546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4192650E-04 (-0.3278634E-06)
number of electron 559.9999909 magnetization
augmentation part 41.6839461 magnetization
Broyden mixing:
rms(total) = 0.56869E-03 rms(broyden)= 0.56865E-03
rms(prec ) = 0.61848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8171
7.3655 3.7608 2.8088 2.4527 1.7042 0.9665 0.9665 1.2027 1.2027 0.9723
0.9723 1.0518 1.0518 0.8696 0.8696 0.8562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46131.95712550
-Hartree energ DENC = -78044.23101917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03870505
PAW double counting = 82578.52951820 -82182.01074034
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.88871820
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87636209 eV
energy without entropy = -846.88795796 energy(sigma->0) = -846.88022738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2192297E-04 (-0.2099534E-06)
number of electron 559.9999909 magnetization
augmentation part 41.6839805 magnetization
Broyden mixing:
rms(total) = 0.25850E-03 rms(broyden)= 0.25838E-03
rms(prec ) = 0.29539E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8932
7.7406 4.6304 2.9412 2.4948 2.2691 0.9844 0.9844 1.1491 1.1491 0.9922
0.9922 1.1130 1.0263 1.0263 0.9914 0.8501 0.8501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46131.95712550
-Hartree energ DENC = -78044.28399283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03926400
PAW double counting = 82580.85350738 -82184.33413910
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.83691583
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87638402 eV
energy without entropy = -846.88797988 energy(sigma->0) = -846.88024931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9631418E-05 (-0.1566593E-06)
number of electron 559.9999909 magnetization
augmentation part 41.6839805 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46131.95712550
-Hartree energ DENC = -78044.35258888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04015922
PAW double counting = 82581.58037570 -82185.06072113
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.76951091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87639365 eV
energy without entropy = -846.88798952 energy(sigma->0) = -846.88025894
--------------------------------------------------------------------------------------------------------
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 -90.3507 2 -90.3238 3 -90.2596 4 -89.9573 5 -90.1067
6 -90.2338 7 -90.4548 8 -90.2047 9 -90.2626 10 -90.2970
11 -89.9295 12 -90.4865 13 -90.2208 14 -90.3937 15 -90.4887
16 -90.3060 17 -91.2349 18 -89.9712 19 -90.4381 20 -90.2055
21 -90.5166 22 -90.2737 23 -90.1927 24 -90.7086 25 -89.9501
26 -90.6274 27 -90.1990 28 -91.2509 29 -90.8511 30 -90.6353
31 -90.6070 32 -75.4406 33 -76.3817 34 -76.1700 35 -76.0473
36 -76.4536 37 -76.1615 38 -76.1605 39 -75.9714 40 -76.0689
41 -76.2950 42 -76.0781 43 -75.7689 44 -76.2264 45 -76.3652
46 -76.2294 47 -76.7924 48 -75.4689 49 -76.0130 50 -76.1193
51 -76.2217 52 -76.4207 53 -76.2160 54 -76.1775 55 -76.2308
56 -76.0565 57 -76.3729 58 -76.0578 59 -76.3865 60 -76.1444
61 -76.0933 62 -76.5981 63 -75.4698 64 -76.5479 65 -76.1518
66 -76.9873 67 -76.5060 68 -76.4673 69 -76.1350 70 -76.6528
71 -76.0800 72 -76.4107 73 -76.0646 74 -76.5957 75 -76.3027
76 -76.8256 77 -76.3177 78 -76.4176 79 -75.4942 80 -76.1462
81 -76.1046 82 -76.6071 83 -76.4880 84 -76.2820 85 -76.1794
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91 -76.2060 92 -76.3364 93 -76.2144 94 -76.3945 95 -76.5852
96 -76.5620 97 -76.3782 98 -76.4122 99 -76.0744 100 -76.4063
101 -74.4225 102 -38.9280 103 -40.6601 104 -38.9634 105 -40.6131
106 -38.9418 107 -40.7082 108 -38.9692 109 -40.6871 110 -40.5123
111 -40.3598 112 -40.6281 113 -40.2853 114 -40.1263 115 -40.6286
116 -38.5199 117 -38.3811
E-fermi : -1.0175 XC(G=0): -6.1406 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.1859 1.99998
281 2.5126 -0.00000
282 3.1295 -0.00000
283 3.6150 -0.00000
284 4.0275 -0.00000
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286 4.4705 0.00000
287 4.5041 0.00000
288 4.5468 0.00000
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290 4.8260 0.00000
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299 5.4491 0.00000
300 5.5058 0.00000
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305 5.8525 0.00000
306 5.8916 0.00000
307 5.9450 0.00000
308 6.0120 0.00000
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310 6.1174 0.00000
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312 6.2108 0.00000
313 6.2305 0.00000
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315 6.3067 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.215 26.814 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.814 37.422 -0.003 -0.000 -0.002 -0.005 -0.000 -0.003
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-0.000 -0.000 -0.000 7.989 -0.000 -0.001 14.910 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.910
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.198 0.019 0.075 -0.081 -0.009 -0.033
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0.198 -0.116 5.978 0.059 -0.120 -1.968 -0.015 0.046
0.019 -0.013 0.059 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.022 5.975 0.046 -0.009 -1.964
-0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.017
-0.009 0.006 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57750.59551 57665.17854-69284.00544 -70.67405 433.12957 -187.62038
Hartree 67667.20772 67350.48458-56973.21991 0.11022 467.36174 -122.44323
E(xc) -2611.09726 -2609.72164 -2611.23163 0.64599 -0.10521 -0.47394
Local ************************118351.10870 80.83567 -920.60777 275.82557
n-local -800.21478 -794.62220 -781.46854 -10.60954 -5.02361 0.78541
augment 335.18434 332.10822 329.94971 0.58381 1.75810 2.03509
Kinetic 10528.98253 10479.55733 10444.62343 6.86018 26.77895 28.83117
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1143044 -23.3469792 -40.6464927 7.7522872 3.2917657 -3.0603169
in kB -12.3264346 -16.8154665 -29.2752964 5.5835200 2.3708667 -2.2041677
external PRESSURE = -19.4723992 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
-----------------------------------------------------------------------------------------------
0.475E+01 0.112E+02 0.736E+02 -.425E+01 -.103E+02 -.735E+02 -.465E+00 -.772E+00 -.187E-01 -.464E-04 -.105E-03 -.263E-03
0.238E+01 0.782E+01 0.232E+03 -.254E+01 -.762E+01 -.231E+03 0.770E-01 -.262E+00 -.297E+00 0.101E-04 -.291E-04 0.193E-03
0.469E+02 0.566E+02 -.456E+03 -.466E+02 -.577E+02 0.456E+03 -.345E+00 0.114E+01 0.576E-01 0.816E-04 -.232E-03 0.408E-03
0.241E+01 -.909E+01 0.508E+03 -.273E+01 0.118E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 -.289E-04 -.377E-04 0.172E-03
0.174E+02 -.797E+00 -.769E+02 -.146E+02 0.210E+01 0.775E+02 -.288E+01 -.779E+00 -.119E+01 -.744E-04 -.136E-04 -.418E-03
0.817E+01 0.283E+00 0.375E+03 -.800E+01 -.986E-01 -.376E+03 -.184E+00 -.172E+00 0.302E+00 -.263E-04 -.631E-04 0.462E-03
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0.900E+02 -.466E+02 0.892E+03 -.116E+03 0.422E+02 -.913E+03 0.262E+02 0.445E+01 0.205E+02 0.187E-03 -.348E-03 0.774E-04
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.609E-05 -.455E-04 -.284E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.187E-04 -.466E-04 -.707E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.204E-04 -.252E-04 -.332E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.201E-04 0.713E-04 -.146E-03
-.337E+02 0.376E+02 -.265E+02 0.395E+02 -.405E+02 0.221E+02 -.579E+01 0.287E+01 0.442E+01 0.328E-04 -.592E-04 -.182E-04
0.445E+02 0.550E+02 -.973E+02 -.504E+02 -.597E+02 0.941E+02 0.580E+01 0.468E+01 0.323E+01 -.188E-04 -.106E-03 0.376E-04
0.458E+02 -.772E+02 -.147E+03 -.506E+02 0.839E+02 0.146E+03 0.485E+01 -.676E+01 0.396E+00 -.108E-03 -.262E-04 0.142E-03
-.241E+02 0.750E+02 -.163E+03 0.265E+02 -.828E+02 0.164E+03 -.236E+01 0.778E+01 -.531E+00 0.454E-04 0.709E-05 0.262E-03
0.352E+02 0.192E+01 -.196E+03 -.397E+02 -.495E+01 0.202E+03 0.461E+01 0.305E+01 -.610E+01 0.117E-04 0.410E-04 0.308E-03
-.917E+02 -.306E+01 -.158E+03 0.997E+02 0.352E+01 0.159E+03 -.816E+01 -.369E+00 -.953E+00 -.614E-04 0.524E-04 0.182E-03
-.558E+02 0.147E+02 -.140E+03 0.636E+02 -.180E+02 0.142E+03 -.754E+01 0.328E+01 -.169E+01 -.140E-03 0.534E-04 0.148E-03
0.284E+02 -.280E+02 -.693E+02 -.293E+02 0.282E+02 0.621E+02 0.766E+00 -.593E-01 0.780E+01 -.797E-04 0.702E-04 0.312E-03
-----------------------------------------------------------------------------------------------
-.133E+03 -.321E+02 0.996E+02 0.423E-12 0.501E-12 -.232E-11 0.133E+03 0.321E+02 -.996E+02 -.573E-03 0.105E-02 0.237E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.033883 0.096675 0.021399
3.63426 1.19171 7.19257 -0.079362 -0.055922 -0.098335
2.93032 0.84787 14.24752 -0.014087 -0.009958 -0.055038
0.97123 3.85722 3.50329 -0.011149 -0.027217 -0.043145
0.90298 3.70573 10.83359 -0.078945 0.520734 -0.600319
3.41744 3.59745 5.35298 -0.004651 0.011903 -0.099018
3.35740 3.36543 12.56143 -0.036779 -0.022632 0.022523
1.24822 6.13428 8.94548 -0.102805 -0.187722 0.219068
3.69168 6.06675 7.18110 -0.041058 0.005077 0.021477
3.27437 5.74463 14.50552 0.089931 -0.039707 0.039432
1.09875 8.71490 3.43082 -0.001762 -0.012468 -0.058107
0.85291 8.51974 10.85694 0.490250 -0.337722 -0.007607
3.49687 8.47842 5.34982 -0.014404 -0.036206 -0.103388
3.37909 8.15243 12.63850 -0.016543 0.034204 -0.005908
6.08082 1.67149 9.05690 0.022246 -0.048957 -0.241162
8.46497 0.94761 7.21716 0.067740 -0.031700 -0.135790
7.92870 1.19575 14.45297 0.075236 0.008995 0.041055
5.80672 3.57953 3.47663 0.043296 -0.015038 -0.031521
5.83939 4.12208 10.79654 -0.268220 0.866618 -0.233001
8.24510 3.37049 5.37307 0.017562 0.063336 -0.102477
8.16680 3.44726 12.55491 0.039766 0.043519 0.021757
6.15272 6.59847 9.01979 -0.058846 -0.090040 0.090329
8.52731 5.87548 7.14392 0.068355 0.015780 0.004939
8.00303 6.39089 15.22121 -0.036481 -0.035487 0.014601
5.87792 8.45681 3.45466 0.041656 -0.007263 -0.021544
5.74215 8.99612 10.84903 0.388657 -0.652987 0.596615
8.34349 8.26946 5.30158 -0.000432 0.010081 -0.125844
8.20076 8.34926 12.75773 0.058967 0.074238 -0.008762
9.41601 3.77399 15.24898 0.018145 -0.055775 -0.027840
5.27847 2.07201 15.18203 0.079220 0.055106 -0.013257
5.60169 4.94667 16.26062 -0.019453 0.058780 -0.159904
0.68906 0.15158 2.41805 -0.010562 -0.018751 0.027084
0.78567 0.28331 10.26951 -0.087697 -0.044981 0.047827
2.92915 2.34931 6.28508 0.005891 0.002042 0.045372
2.92174 1.81018 12.92254 -0.043400 0.020052 -0.039429
1.49618 2.62137 2.51760 0.004353 0.040360 0.017619
1.51343 2.69829 9.71899 -0.026674 -0.169632 -0.065931
4.06631 4.77389 6.27283 0.022628 -0.067332 -0.000741
3.49918 4.24413 13.93478 -0.014002 0.076002 0.032743
4.52441 3.01355 4.30959 0.028527 -0.022437 0.021740
4.36128 3.65678 11.25752 -0.471381 -0.664939 1.170114
2.16173 4.24702 4.55125 -0.035412 0.020030 0.028728
1.92822 3.96660 12.02840 0.034615 0.000064 0.003809
2.59657 0.68791 8.34404 0.015176 -0.004737 -0.000636
1.45251 0.69284 14.91305 -0.006715 -0.023552 -0.005515
0.12807 1.41329 7.87155 -0.025983 0.023527 -0.004527
8.72442 2.25976 15.43525 -0.037609 -0.004683 -0.019819
0.48642 5.07362 2.56712 -0.004537 -0.018866 0.031302
0.68239 5.13945 10.10047 -0.280315 0.154833 -0.458170
2.99592 7.23511 6.28094 -0.013066 0.045505 0.000937
3.77876 6.71378 13.27683 -0.077405 -0.057817 0.013183
1.60715 7.43449 2.49554 0.003188 0.004868 0.028853
1.39514 7.58721 9.65202 -0.060307 0.124021 -0.034634
4.10124 9.67208 6.28252 0.020850 -0.020139 0.034732
3.65789 9.20179 13.84646 -0.037047 -0.003142 -0.013625
4.63566 7.89038 4.34491 0.009855 0.003538 0.041151
4.27747 8.48321 11.32740 0.207905 -0.061501 -0.052121
2.26703 9.11407 4.49902 -0.012326 0.025073 0.042628
1.82690 8.35977 12.16399 0.011260 -0.008807 0.030599
2.69151 5.62938 8.39388 0.064984 0.017394 -0.062539
0.27148 6.26216 7.65740 -0.014575 0.058646 -0.075733
9.01520 5.24528 15.91929 0.070587 -0.113574 0.035405
5.42859 9.62889 2.44543 0.011795 -0.014106 0.020069
5.59987 0.78541 10.34024 0.072421 -0.060052 0.257944
7.95691 1.90265 6.00586 -0.025809 0.018581 0.051580
7.65238 1.96537 13.03106 -0.007179 0.007911 -0.002990
6.33020 2.31104 2.53359 -0.014609 0.026501 0.015122
6.41125 3.16724 9.60722 0.082592 -0.050387 0.209105
8.55761 4.33848 6.64003 -0.013175 -0.085850 -0.024240
9.00055 4.17931 13.72249 0.037626 0.003435 0.019420
9.49345 3.21236 4.35201 0.045732 -0.033309 0.011858
9.21417 3.18482 11.40914 1.093393 -0.319275 -1.744936
6.97112 3.95283 4.55476 -0.038100 0.012754 0.023996
6.87364 4.24978 12.05005 0.020041 -0.011570 0.007653
7.38561 0.95345 8.42688 -0.094967 0.027337 0.093246
6.50301 0.94848 15.23758 0.077997 -0.115848 -0.021385
4.94423 1.81539 7.91366 0.082863 0.017235 0.100419
3.82373 1.44207 15.49385 -0.113346 0.009952 0.030887
5.39188 4.76836 2.47371 -0.006538 -0.005955 -0.000991
5.71996 5.64559 10.25988 -0.202491 0.060682 -0.332678
8.04192 6.78240 5.88734 -0.033750 0.037253 0.012971
8.22144 7.01115 13.70869 0.063574 0.039291 -0.152297
6.37031 7.17392 2.51569 0.011759 0.021324 0.021051
6.31022 8.09821 9.62411 -0.004816 0.134587 -0.028384
8.65981 9.20799 6.59356 0.012292 -0.017129 0.033191
8.64212 9.54608 13.90935 0.018341 -0.026815 -0.033417
9.59077 8.13619 4.28109 0.057659 -0.027803 0.029159
9.11864 8.07752 11.38299 -0.663313 0.499869 1.603005
7.07350 8.86620 4.48648 -0.047614 0.039250 0.009519
6.75245 8.83552 12.16473 -0.023737 -0.020875 -0.027149
7.55532 6.06459 8.42570 -0.028317 -0.005558 0.008229
6.59069 5.58374 15.12990 0.024192 -0.061239 -0.163248
5.06044 6.64361 7.82687 0.016222 0.023900 -0.033598
4.17567 5.70319 15.90718 0.127644 -0.071752 0.069287
5.52152 3.31904 16.17393 0.101550 0.024112 -0.084925
5.26455 2.56469 13.60835 -0.091818 -0.037573 -0.125325
8.07131 7.56596 16.35785 -0.053937 -0.065421 0.003180
1.19607 3.55864 15.75939 0.003530 0.016649 -0.009973
1.78861 6.32358 14.84759 0.072268 -0.074208 0.030095
6.20457 5.19521 17.77309 -0.135048 0.211184 -0.110599
3.92234 6.43515 18.56561 -0.558122 0.325721 -0.124579
0.99677 1.09538 2.51430 0.003699 -0.015464 -0.014912
1.93781 2.90544 1.70088 0.007903 -0.015481 -0.007529
0.92650 5.96792 2.56807 0.010651 0.011114 -0.013154
2.03831 7.68318 1.66149 0.000897 -0.016655 0.000914
5.76374 0.82128 2.53251 0.003600 -0.014768 -0.029453
6.70644 2.57656 1.67841 0.000217 -0.011856 0.000161
5.76637 5.69054 2.53888 0.013848 0.018104 -0.013167
6.75992 7.42664 1.66255 0.003999 -0.020099 0.001557
6.00289 2.19408 13.07630 0.012566 -0.029893 -0.048356
0.76790 0.12942 14.50090 -0.011927 -0.001739 0.004447
7.49589 8.34457 16.28045 -0.011764 -0.021826 -0.024316
1.45864 2.61632 15.80899 0.005032 0.002136 0.000082
1.26151 5.94298 15.57436 0.142270 0.021616 0.079455
7.17520 5.23439 17.85255 -0.118832 0.087250 -0.001719
4.79784 6.05339 18.73531 0.190076 -0.028984 0.068723
3.85978 6.42834 17.58080 -0.119780 0.074438 0.615357
-----------------------------------------------------------------------------------
total drift: 0.023889 0.071413 -0.016142
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8763936489 eV
energy without entropy= -846.8879895160 energy(sigma->0) = -846.88025894
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.989 0.505 2.125
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.473 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.961 0.486 2.066
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.115
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 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.949 0.473 2.041
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.601 0.901 0.440 1.942
29 0.624 0.957 0.474 2.055
30 0.630 0.986 0.503 2.120
31 0.623 0.964 0.486 2.072
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.979 0.006 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
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 1.239 2.972 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.971 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.985 0.006 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.232 2.990 0.005 4.227
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 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 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 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.957 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.244 2.973 0.008 4.225
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.978 0.005 4.213
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.987 0.006 4.233
93 1.231 3.007 0.005 4.242
94 1.236 2.969 0.006 4.211
95 1.234 2.996 0.005 4.235
96 1.244 2.987 0.010 4.242
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.242 2.963 0.010 4.215
100 1.240 2.964 0.010 4.214
101 1.248 2.940 0.015 4.203
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.157 0.006 0.000 0.163
117 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 108.12 239.35 16.13 363.60
total amount of memory used by VASP MPI-rank0 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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): 1113.827
User time (sec): 923.868
System time (sec): 189.958
Elapsed time (sec): 1114.776
Maximum memory used (kb): 944832.
Average memory used (kb): N/A
Minor page faults: 324240
Major page faults: 0
Voluntary context switches: 24003