./iterations/neb0_image03_iter51_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 13:13:24
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.346 0.536- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.336 0.589 0.620- 39 1.62 99 1.63 51 1.64 94 1.67
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.540- 55 1.62 57 1.62 51 1.63 59 1.64
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.821 0.657 0.650- 92 1.63 97 1.64 82 1.66 62 1.69
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.857 0.544- 90 1.64 82 1.64 88 1.68 86 1.71
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.574 0.508 0.695- 95 1.63 92 1.64 94 1.64 100 1.66
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.301 0.186 0.552- 3 1.64 7 1.65
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.360 0.435 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.150 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 1.67
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.387 0.689 0.567- 14 1.63 10 1.64
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 3 1.62 14 1.62
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 26 1.62 14 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.860 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 1.69
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.201 0.556- 21 1.64 17 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.923 0.429 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.148 0.662- 30 1.62 3 1.64
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.842 0.719 0.585- 28 1.64 24 1.66
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.979 0.594- 17 1.66 28 1.71
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.907 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.675 0.575 0.647- 24 1.63 31 1.64
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.585 0.679- 31 1.64 10 1.67
95 0.565 0.340 0.691- 30 1.61 31 1.63
96 0.541 0.265 0.581- 110 0.98 30 1.65
97 0.829 0.777 0.698- 112 0.97 24 1.64
98 0.122 0.365 0.673- 113 0.98 29 1.62
99 0.184 0.648 0.633- 114 0.97 10 1.63
100 0.639 0.529 0.760- 115 0.98 31 1.66
101 0.402 0.663 0.791- 117 0.97 116 0.98
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.616 0.226 0.558- 96 0.98
111 0.080 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.127 0.611 0.664- 99 0.97
115 0.739 0.535 0.762- 100 0.98
116 0.491 0.619 0.799- 101 0.98
117 0.395 0.662 0.750- 101 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.301192110 0.086952510 0.608203920
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344819160 0.345786890 0.536341770
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336493730 0.588967910 0.619565940
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346769650 0.836681030 0.539525510
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813831400 0.122475210 0.616883460
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838026850 0.353578030 0.535868990
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.820927210 0.656568360 0.650053400
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841428360 0.857146480 0.544498810
0.966094820 0.386990440 0.650762120
0.541618150 0.212814580 0.648239580
0.574103750 0.507581600 0.694823900
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.300709070 0.186220780 0.551794090
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359690600 0.435331850 0.595195160
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197945780 0.407023280 0.513568990
0.266469850 0.070596270 0.356161400
0.149603850 0.071290980 0.636796640
0.013143400 0.145037230 0.335993460
0.895347150 0.231546950 0.658707890
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387020370 0.688774490 0.566992470
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375646010 0.944114440 0.591133190
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187554120 0.859525930 0.519356510
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925014900 0.537946830 0.679533260
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785144710 0.201263880 0.556071970
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922943580 0.428813630 0.585776540
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705380960 0.435859710 0.514323610
0.757940430 0.097847130 0.359697430
0.667753540 0.097587420 0.650621860
0.507396410 0.186302410 0.337791170
0.392242500 0.147500250 0.661667960
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.842347070 0.719411430 0.584939810
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886796070 0.979208110 0.593693890
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692695000 0.906677440 0.519126440
0.775356140 0.622372230 0.359647080
0.675439440 0.574876540 0.646667090
0.519321740 0.681792840 0.334086530
0.428941260 0.584575070 0.679479980
0.564856870 0.340485470 0.690815860
0.540741180 0.264934670 0.581141820
0.828662330 0.777300110 0.698434510
0.122230870 0.365334950 0.672871530
0.183574340 0.647694200 0.633210450
0.638565750 0.528786170 0.759758970
0.402265330 0.662832380 0.790866510
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
0.616046930 0.225668770 0.558486900
0.079607560 0.013576980 0.619025990
0.768966940 0.856748130 0.694929380
0.149497930 0.268725370 0.674875280
0.126607360 0.610665890 0.663747080
0.738647630 0.534810340 0.762470760
0.491062780 0.618868580 0.798910880
0.395099570 0.661982930 0.749602670
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
0.30119211 0.08695251 0.60820392
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34481916 0.34578689 0.53634177
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33649373 0.58896791 0.61956594
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34676965 0.83668103 0.53952551
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81383140 0.12247521 0.61688346
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83802685 0.35357803 0.53586899
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82092721 0.65656836 0.65005340
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84142836 0.85714648 0.54449881
0.96609482 0.38699044 0.65076212
0.54161815 0.21281458 0.64823958
0.57410375 0.50758160 0.69482390
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30070907 0.18622078 0.55179409
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35969060 0.43533185 0.59519516
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19794578 0.40702328 0.51356899
0.26646985 0.07059627 0.35616140
0.14960385 0.07129098 0.63679664
0.01314340 0.14503723 0.33599346
0.89534715 0.23154695 0.65870789
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38702037 0.68877449 0.56699247
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37564601 0.94411444 0.59113319
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18755412 0.85952593 0.51935651
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92501490 0.53794683 0.67953326
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78514471 0.20126388 0.55607197
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92294358 0.42881363 0.58577654
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70538096 0.43585971 0.51432361
0.75794043 0.09784713 0.35969743
0.66775354 0.09758742 0.65062186
0.50739641 0.18630241 0.33779117
0.39224250 0.14750025 0.66166796
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84234707 0.71941143 0.58493981
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88679607 0.97920811 0.59369389
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69269500 0.90667744 0.51912644
0.77535614 0.62237223 0.35964708
0.67543944 0.57487654 0.64666709
0.51932174 0.68179284 0.33408653
0.42894126 0.58457507 0.67947998
0.56485687 0.34048547 0.69081586
0.54074118 0.26493467 0.58114182
0.82866233 0.77730011 0.69843451
0.12223087 0.36533495 0.67287153
0.18357434 0.64769420 0.63321045
0.63856575 0.52878617 0.75975897
0.40226533 0.66283238 0.79086651
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
0.61604693 0.22566877 0.55848690
0.07960756 0.01357698 0.61902599
0.76896694 0.85674813 0.69492938
0.14949793 0.26872537 0.67487528
0.12660736 0.61066589 0.66374708
0.73864763 0.53481034 0.76247076
0.49106278 0.61886858 0.79891088
0.39509957 0.66198293 0.74960267
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.93491230 0.84729308 14.24880681
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.36002824 3.36945811 12.56524336
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27890258 5.73909178 14.51499258
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37903444 8.15288769 12.63983100
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93023359 1.19343764 14.45214830
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16600179 3.44537747 12.55416722
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.99937743 6.39781220 15.22924304
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19914720 8.35230959 12.75634388
9.41393708 3.77095868 15.24584670
5.27770057 2.07373337 15.18674944
5.59425065 4.94603754 16.27811199
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93020540 1.81459487 12.92725537
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50494031 4.24201285 13.94404175
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92884702 3.96616509 12.03172996
2.59656749 0.68791265 8.34403531
1.45778779 0.69468212 14.91866791
0.12807350 1.41328918 7.87154726
8.72454914 2.25626758 15.43199766
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77125033 6.71163904 13.28331815
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66041493 9.19975322 13.84887921
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82758736 8.37549571 12.16731812
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01364119 5.24192605 15.91988776
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65070130 1.96117965 13.02747617
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.99345759 4.17849723 13.72338533
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87345780 4.24715649 12.04940895
7.38561409 0.95345375 8.42687629
6.50680417 0.95092305 15.24256074
4.94423299 1.81539030 7.91366344
3.82213644 1.43728964 15.50134523
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.20809940 7.01017519 13.70378269
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64122468 9.54171717 13.90887047
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74984174 8.83495511 12.16192812
7.55531834 6.06459417 8.42569670
6.58169804 5.60178097 15.14990965
5.06043722 6.64360761 7.82687232
4.17974090 5.69628655 15.91863954
5.50414610 3.31779938 16.18421291
5.26915510 2.58160820 13.61480459
8.07475092 7.57426101 16.36270020
1.19105671 3.55994066 15.76381889
1.78880711 6.31133955 14.83465180
6.22238901 5.15266165 17.79939003
3.91980210 6.45885082 18.52816752
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
6.00295842 2.19898871 13.08405238
0.77572154 0.13229844 14.50234281
7.49305993 8.34842794 16.28058314
1.45675567 2.61854600 15.81076210
1.23370263 5.95052385 15.55005419
7.19761887 5.21136309 17.86292097
4.78507287 6.03045348 18.71662845
3.84997664 6.45057350 17.56145148
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4235687E+04 (-0.2386678E+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 = 46060.58427967
-Hartree energ DENC = -76164.78349777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11523430
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01853676
eigenvalues EBANDS = -1933.30722672
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.68724265 eV
energy without entropy = 4235.66870589 energy(sigma->0) = 4235.68106373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4665823E+04 (-0.4566329E+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 = 46060.58427967
-Hartree energ DENC = -76164.78349777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11523430
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02414448
eigenvalues EBANDS = -6599.13543460
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.13535751 eV
energy without entropy = -430.15950199 energy(sigma->0) = -430.14340567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129253E+03 (-0.5107127E+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 = 46060.58427967
-Hartree energ DENC = -76164.78349777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11523430
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01237405
eigenvalues EBANDS = -7112.04898015
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.06067349 eV
energy without entropy = -943.07304754 energy(sigma->0) = -943.06479817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1223503E+02 (-0.1218911E+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 = 46060.58427967
-Hartree energ DENC = -76164.78349777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11523430
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01225498
eigenvalues EBANDS = -7124.28388889
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.29570131 eV
energy without entropy = -955.30795628 energy(sigma->0) = -955.29978630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4024839E+00 (-0.4019556E+00)
number of electron 559.9999810 magnetization
augmentation part 51.8908994 magnetization
Broyden mixing:
rms(total) = 0.81248E+01 rms(broyden)= 0.81192E+01
rms(prec ) = 0.84363E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.58427967
-Hartree energ DENC = -76164.78349777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11523430
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01223006
eigenvalues EBANDS = -7124.68634788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.69818522 eV
energy without entropy = -955.71041528 energy(sigma->0) = -955.70226190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080723E+03 (-0.4705038E+02)
number of electron 559.9999848 magnetization
augmentation part 42.2515592 magnetization
Broyden mixing:
rms(total) = 0.37639E+01 rms(broyden)= 0.37616E+01
rms(prec ) = 0.37965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
1.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.58427967
-Hartree energ DENC = -77466.82914252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.04555147
PAW double counting = 45913.63366687 -45517.00462784
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5774.78440326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.62590879 eV
energy without entropy = -847.63750461 energy(sigma->0) = -847.62977406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4606008E+00 (-0.1447495E+01)
number of electron 559.9999850 magnetization
augmentation part 41.5694560 magnetization
Broyden mixing:
rms(total) = 0.14613E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.14892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
1.2785 1.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.58427967
-Hartree energ DENC = -77673.22572899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.20384763
PAW double counting = 65588.95225779 -65192.00142092
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5579.40731000
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16530796 eV
energy without entropy = -847.17690381 energy(sigma->0) = -847.16917324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3323501E+00 (-0.9655403E-01)
number of electron 559.9999849 magnetization
augmentation part 41.7841136 magnetization
Broyden mixing:
rms(total) = 0.59351E+00 rms(broyden)= 0.59349E+00
rms(prec ) = 0.61073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5568
1.0861 1.0861 2.4981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.58427967
-Hartree energ DENC = -77767.95489595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.14698000
PAW double counting = 75614.72161279 -75217.82712253
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.23257872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83295788 eV
energy without entropy = -846.84455374 energy(sigma->0) = -846.83682317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4433822E-01 (-0.4079529E-01)
number of electron 559.9999849 magnetization
augmentation part 41.7089383 magnetization
Broyden mixing:
rms(total) = 0.85507E-01 rms(broyden)= 0.85462E-01
rms(prec ) = 0.95983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
2.5211 1.0379 1.0379 1.4093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.58427967
-Hartree energ DENC = -77889.99768547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04847944
PAW double counting = 83453.61313111 -83057.29847347
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5371.46711780
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78861966 eV
energy without entropy = -846.80021552 energy(sigma->0) = -846.79248495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6864665E-02 (-0.7462188E-02)
number of electron 559.9999849 magnetization
augmentation part 41.6651453 magnetization
Broyden mixing:
rms(total) = 0.59987E-01 rms(broyden)= 0.59957E-01
rms(prec ) = 0.68005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
2.5536 1.6509 1.0259 1.0259 0.6413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.58427967
-Hartree energ DENC = -77912.71961925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61074149
PAW double counting = 83028.91899376 -82632.56890384
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5349.34974301
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79548433 eV
energy without entropy = -846.80708019 energy(sigma->0) = -846.79934961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5774968E-04 (-0.6688635E-03)
number of electron 559.9999849 magnetization
augmentation part 41.6789545 magnetization
Broyden mixing:
rms(total) = 0.34633E-01 rms(broyden)= 0.34630E-01
rms(prec ) = 0.43243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.5077 2.2137 1.0356 1.0356 1.0113 1.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.58427967
-Hartree energ DENC = -77922.58056681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70633607
PAW double counting = 82824.15372724 -82427.72477187
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5339.66319773
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79542658 eV
energy without entropy = -846.80702244 energy(sigma->0) = -846.79929187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1388392E-02 (-0.7080933E-03)
number of electron 559.9999849 magnetization
augmentation part 41.6792075 magnetization
Broyden mixing:
rms(total) = 0.12006E-01 rms(broyden)= 0.11994E-01
rms(prec ) = 0.21016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4959
2.9286 2.5225 1.1415 1.1415 0.9007 0.9184 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.58427967
-Hartree energ DENC = -77938.84094517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84669571
PAW double counting = 82500.83077523 -82104.33725555
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5323.60913172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79681497 eV
energy without entropy = -846.80841083 energy(sigma->0) = -846.80068026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3572364E-02 (-0.4425504E-03)
number of electron 559.9999849 magnetization
augmentation part 41.6845007 magnetization
Broyden mixing:
rms(total) = 0.13625E-01 rms(broyden)= 0.13619E-01
rms(prec ) = 0.17744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
3.1153 2.5427 1.1283 1.1283 1.1421 1.1421 0.8970 0.8970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.58427967
-Hartree energ DENC = -77950.97705545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91445387
PAW double counting = 82393.27704697 -81996.73309383
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5311.59478542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80038733 eV
energy without entropy = -846.81198320 energy(sigma->0) = -846.80425262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4279928E-02 (-0.3010745E-03)
number of electron 559.9999849 magnetization
augmentation part 41.6845355 magnetization
Broyden mixing:
rms(total) = 0.96068E-02 rms(broyden)= 0.95985E-02
rms(prec ) = 0.12433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5739
3.4293 2.4789 2.0404 1.1248 1.1248 1.0357 0.9126 1.0096 1.0096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.58427967
-Hartree energ DENC = -77958.05927801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93866525
PAW double counting = 82439.31943214 -82042.77254358
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5304.54398959
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80466726 eV
energy without entropy = -846.81626312 energy(sigma->0) = -846.80853255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.4663051E-02 (-0.1113291E-03)
number of electron 559.9999849 magnetization
augmentation part 41.6820502 magnetization
Broyden mixing:
rms(total) = 0.34032E-02 rms(broyden)= 0.33971E-02
rms(prec ) = 0.54680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6986
4.7388 2.7490 2.5010 1.0868 1.0868 1.0692 1.0692 0.9060 0.9060 0.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.58427967
-Hartree energ DENC = -77965.80915696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97337885
PAW double counting = 82531.01295093 -82134.47448131
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5296.82506835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80933031 eV
energy without entropy = -846.82092618 energy(sigma->0) = -846.81319560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2566389E-02 (-0.4623340E-04)
number of electron 559.9999849 magnetization
augmentation part 41.6808951 magnetization
Broyden mixing:
rms(total) = 0.37559E-02 rms(broyden)= 0.37545E-02
rms(prec ) = 0.44347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7148
5.3124 2.8300 2.4723 1.0409 1.0409 1.2306 1.0104 1.0104 1.1083 0.9339
0.8725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.58427967
-Hartree energ DENC = -77970.38060527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97913696
PAW double counting = 82558.48093867 -82161.94670817
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5292.25770542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81189670 eV
energy without entropy = -846.82349256 energy(sigma->0) = -846.81576199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1076709E-02 (-0.2236585E-04)
number of electron 559.9999849 magnetization
augmentation part 41.6808730 magnetization
Broyden mixing:
rms(total) = 0.25811E-02 rms(broyden)= 0.25792E-02
rms(prec ) = 0.30488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6966
5.5951 2.8129 2.4635 1.3429 1.0130 1.0130 1.1765 1.1765 1.0460 1.0460
0.8367 0.8367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.58427967
-Hartree energ DENC = -77971.55775234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97386639
PAW double counting = 82541.59528895 -82145.06198990
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5291.07543304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81297341 eV
energy without entropy = -846.82456927 energy(sigma->0) = -846.81683870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.6542578E-03 (-0.3110692E-05)
number of electron 559.9999849 magnetization
augmentation part 41.6812174 magnetization
Broyden mixing:
rms(total) = 0.14055E-02 rms(broyden)= 0.14052E-02
rms(prec ) = 0.17968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8451
6.7224 3.1295 2.4919 2.4919 0.9703 0.9703 1.1810 1.1810 1.0204 1.0204
0.9676 0.9676 0.8726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.58427967
-Hartree energ DENC = -77972.20180161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97053415
PAW double counting = 82531.08685934 -82134.55377899
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.42848709
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81362767 eV
energy without entropy = -846.82522353 energy(sigma->0) = -846.81749296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5929311E-03 (-0.4068244E-05)
number of electron 559.9999849 magnetization
augmentation part 41.6815418 magnetization
Broyden mixing:
rms(total) = 0.70599E-03 rms(broyden)= 0.70523E-03
rms(prec ) = 0.87222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8442
7.0399 3.3842 2.5907 2.4741 0.9866 0.9866 1.1887 1.1887 1.0257 1.0257
1.0980 1.0980 0.8664 0.8664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.58427967
-Hartree energ DENC = -77972.95970039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96767980
PAW double counting = 82523.79075005 -82127.25853035
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.66746623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81422060 eV
energy without entropy = -846.82581646 energy(sigma->0) = -846.81808589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1093058E-03 (-0.3277942E-05)
number of electron 559.9999849 magnetization
augmentation part 41.6813165 magnetization
Broyden mixing:
rms(total) = 0.66061E-03 rms(broyden)= 0.65946E-03
rms(prec ) = 0.74424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8103
7.3005 3.5564 2.7982 2.4795 1.2289 1.2289 0.9812 0.9812 1.2226 0.9229
0.9229 1.0187 0.9892 0.8477 0.6763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.58427967
-Hartree energ DENC = -77973.14218086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97022022
PAW double counting = 82525.52343172 -82128.99131033
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.48753719
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81432990 eV
energy without entropy = -846.82592577 energy(sigma->0) = -846.81819519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4307643E-04 (-0.3248237E-06)
number of electron 559.9999849 magnetization
augmentation part 41.6814297 magnetization
Broyden mixing:
rms(total) = 0.57603E-03 rms(broyden)= 0.57599E-03
rms(prec ) = 0.62582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8218
7.3903 3.7720 2.8158 2.4511 1.7355 0.9710 0.9710 1.2056 1.2056 0.9710
0.9710 1.0540 1.0540 0.8545 0.8631 0.8631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.58427967
-Hartree energ DENC = -77973.20695806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97030406
PAW double counting = 82524.48471118 -82127.95154531
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.42393138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81437298 eV
energy without entropy = -846.82596885 energy(sigma->0) = -846.81823827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2286836E-04 (-0.2257335E-06)
number of electron 559.9999849 magnetization
augmentation part 41.6814671 magnetization
Broyden mixing:
rms(total) = 0.25594E-03 rms(broyden)= 0.25582E-03
rms(prec ) = 0.29166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8910
7.7430 4.6126 2.9359 2.4927 2.2650 0.9843 0.9843 1.1555 1.1555 0.9786
0.9786 1.0996 1.0276 1.0276 1.0086 0.8485 0.8485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.58427967
-Hartree energ DENC = -77973.26178441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97085265
PAW double counting = 82526.83206265 -82130.29825905
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.37031421
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81439585 eV
energy without entropy = -846.82599171 energy(sigma->0) = -846.81826114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9179603E-05 (-0.1592883E-06)
number of electron 559.9999849 magnetization
augmentation part 41.6814671 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.58427967
-Hartree energ DENC = -77973.32570078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97170032
PAW double counting = 82527.51348464 -82130.97942389
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.30751185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81440503 eV
energy without entropy = -846.82600089 energy(sigma->0) = -846.81827032
--------------------------------------------------------------------------------------------------------
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 -90.3495 2 -90.3230 3 -90.2531 4 -89.9583 5 -90.1209
6 -90.2343 7 -90.4580 8 -90.2119 9 -90.2638 10 -90.3050
11 -89.9304 12 -90.4892 13 -90.2214 14 -90.3997 15 -90.4844
16 -90.3052 17 -91.2385 18 -89.9719 19 -90.4329 20 -90.2060
21 -90.5163 22 -90.2713 23 -90.1941 24 -90.7238 25 -89.9507
26 -90.6131 27 -90.1995 28 -91.2383 29 -90.8511 30 -90.6365
31 -90.6277 32 -75.4415 33 -76.3744 34 -76.1701 35 -76.0512
36 -76.4547 37 -76.1655 38 -76.1613 39 -75.9753 40 -76.0695
41 -76.2932 42 -76.0789 43 -75.7707 44 -76.2256 45 -76.3647
46 -76.2285 47 -76.8051 48 -75.4700 49 -76.0222 50 -76.1204
51 -76.2008 52 -76.4220 53 -76.2292 54 -76.1774 55 -76.2311
56 -76.0571 57 -76.3691 58 -76.0585 59 -76.3825 60 -76.1479
61 -76.0973 62 -76.5951 63 -75.4704 64 -76.5394 65 -76.1516
66 -76.9802 67 -76.5066 68 -76.4628 69 -76.1359 70 -76.6711
71 -76.0807 72 -76.4193 73 -76.0652 74 -76.5935 75 -76.3004
76 -76.8230 77 -76.3153 78 -76.3959 79 -75.4952 80 -76.1446
81 -76.1055 82 -76.5740 83 -76.4887 84 -76.2748 85 -76.1794
86 -76.9983 87 -76.0561 88 -76.5813 89 -76.0472 90 -76.5392
91 -76.2057 92 -76.3248 93 -76.2140 94 -76.4424 95 -76.5586
96 -76.5587 97 -76.4020 98 -76.4066 99 -76.0691 100 -76.3631
101 -74.4494 102 -38.9290 103 -40.6615 104 -38.9646 105 -40.6146
106 -38.9424 107 -40.7087 108 -38.9701 109 -40.6878 110 -40.5005
111 -40.3700 112 -40.6408 113 -40.2779 114 -40.1258 115 -40.5414
116 -38.3975 117 -38.6190
E-fermi : -1.0480 XC(G=0): -6.1412 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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282 3.1284 -0.00000
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304 5.7404 0.00000
305 5.8502 0.00000
306 5.8890 0.00000
307 5.9383 0.00000
308 6.0106 0.00000
309 6.0692 0.00000
310 6.1061 0.00000
311 6.1873 0.00000
312 6.2101 0.00000
313 6.2265 0.00000
314 6.2360 0.00000
315 6.3059 0.00000
316 6.3321 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 26.813 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.813 37.422 -0.003 -0.000 -0.002 -0.005 -0.000 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.019 0.075 -0.081 -0.008 -0.033
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0.199 -0.117 5.978 0.059 -0.120 -1.968 -0.015 0.046
0.019 -0.013 0.059 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.022 5.976 0.046 -0.009 -1.964
-0.081 0.047 -1.968 -0.015 0.046 0.668 0.005 -0.017
-0.008 0.006 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57665.67199 57598.55514-69203.83137 -76.19418 428.98793 -173.63397
Hartree 67586.92735 67283.20949-56896.69080 -2.28172 464.07456 -113.20467
E(xc) -2611.02770 -2609.63075 -2611.12867 0.63825 -0.11819 -0.47538
Local ************************118195.08474 88.15749 -912.89755 252.72520
n-local -800.05390 -794.67950 -781.89804 -10.80489 -5.02168 1.00256
augment 335.23390 332.08938 329.91545 0.63482 1.77988 2.01056
Kinetic 10529.04217 10479.04790 10443.98504 7.84899 27.38339 28.39789
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7758090 -23.3957404 -40.9664550 7.9987566 4.1883377 -3.1778004
in kB -12.8028778 -16.8505863 -29.5057466 5.7610375 3.0166152 -2.2887842
external PRESSURE = -19.7197369 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
-----------------------------------------------------------------------------------------------
0.468E+01 0.111E+02 0.734E+02 -.419E+01 -.103E+02 -.734E+02 -.460E+00 -.758E+00 -.212E-01 -.504E-04 -.109E-03 -.259E-03
0.241E+01 0.781E+01 0.231E+03 -.256E+01 -.761E+01 -.231E+03 0.759E-01 -.262E+00 -.299E+00 0.933E-05 -.314E-04 0.187E-03
0.469E+02 0.567E+02 -.454E+03 -.465E+02 -.578E+02 0.454E+03 -.398E+00 0.111E+01 -.108E+00 0.801E-04 -.233E-03 0.426E-03
0.240E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.147E+01 -.382E-04 -.251E-04 0.161E-03
0.168E+02 -.102E+01 -.775E+02 -.140E+02 0.229E+01 0.780E+02 -.274E+01 -.744E+00 -.104E+01 -.774E-04 -.111E-04 -.400E-03
0.818E+01 0.274E+00 0.375E+03 -.800E+01 -.912E-01 -.376E+03 -.184E+00 -.171E+00 0.301E+00 -.239E-04 -.634E-04 0.454E-03
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0.266E+02 -.672E+02 -.458E+03 -.292E+02 0.659E+02 0.456E+03 0.255E+01 0.128E+01 0.182E+01 -.644E-05 0.290E-03 0.652E-03
0.320E+01 -.145E+02 0.509E+03 -.343E+01 0.171E+02 -.511E+03 0.227E+00 -.262E+01 0.162E+01 -.560E-04 0.220E-03 0.324E-04
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0.665E+01 -.217E+01 0.374E+03 -.659E+01 0.216E+01 -.374E+03 -.728E-01 -.239E-01 0.387E+00 -.396E-04 0.770E-04 0.443E-03
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0.717E+02 -.457E+02 -.699E+02 -.871E+02 0.549E+02 0.792E+02 0.151E+02 -.902E+01 -.974E+01 -.115E-03 0.204E-03 -.515E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.266E-06 -.594E-04 -.315E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.214E-04 -.443E-04 -.772E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.251E-04 -.372E-04 -.502E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.226E-04 0.739E-04 -.151E-03
-.333E+02 0.384E+02 -.270E+02 0.391E+02 -.414E+02 0.226E+02 -.575E+01 0.295E+01 0.440E+01 0.384E-04 -.633E-04 -.176E-04
0.448E+02 0.551E+02 -.967E+02 -.507E+02 -.598E+02 0.934E+02 0.579E+01 0.469E+01 0.327E+01 -.161E-04 -.103E-03 0.413E-04
0.461E+02 -.766E+02 -.146E+03 -.510E+02 0.832E+02 0.146E+03 0.489E+01 -.670E+01 0.436E+00 -.101E-03 -.325E-04 0.142E-03
-.243E+02 0.749E+02 -.163E+03 0.267E+02 -.827E+02 0.164E+03 -.239E+01 0.778E+01 -.511E+00 0.394E-04 0.139E-04 0.258E-03
0.368E+02 0.146E+00 -.194E+03 -.415E+02 -.305E+01 0.200E+03 0.485E+01 0.288E+01 -.601E+01 0.978E-05 0.474E-04 0.298E-03
-.913E+02 -.436E+01 -.156E+03 0.990E+02 0.495E+01 0.157E+03 -.804E+01 -.505E+00 -.808E+00 -.615E-04 0.520E-04 0.181E-03
-.524E+02 0.174E+02 -.142E+03 0.590E+02 -.206E+02 0.143E+03 -.699E+01 0.343E+01 -.178E+01 -.133E-03 0.547E-04 0.151E-03
0.290E+02 -.287E+02 -.679E+02 -.299E+02 0.288E+02 0.594E+02 0.886E+00 -.586E-01 0.832E+01 -.790E-04 0.761E-04 0.312E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.315E+02 0.101E+03 0.504E-12 0.608E-12 0.489E-11 0.135E+03 0.316E+02 -.101E+03 -.557E-03 0.106E-02 0.238E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.030278 0.085828 0.025150
3.63426 1.19171 7.19257 -0.077062 -0.055440 -0.096141
2.93491 0.84729 14.24881 -0.030363 0.008408 -0.011523
0.97123 3.85722 3.50329 -0.011416 -0.027478 -0.042721
0.90298 3.70573 10.83359 -0.015842 0.527442 -0.534479
3.41744 3.59745 5.35298 -0.004498 0.010856 -0.098660
3.36003 3.36946 12.56524 -0.021211 -0.006810 0.022621
1.24822 6.13428 8.94548 -0.100858 -0.195266 0.208799
3.69168 6.06675 7.18110 -0.036825 0.005893 0.019587
3.27890 5.73909 14.51499 0.033574 0.028012 -0.013705
1.09875 8.71490 3.43082 -0.002007 -0.012063 -0.057732
0.85291 8.51974 10.85694 0.507469 -0.295664 0.032066
3.49687 8.47842 5.34982 -0.013659 -0.034997 -0.103136
3.37903 8.15289 12.63983 -0.006828 -0.036428 0.019370
6.08082 1.67149 9.05690 0.019260 -0.051042 -0.233948
8.46497 0.94761 7.21716 0.066435 -0.031224 -0.133287
7.93023 1.19344 14.45215 0.012536 -0.000356 -0.024300
5.80672 3.57953 3.47663 0.043448 -0.015482 -0.031268
5.83939 4.12208 10.79654 -0.271853 0.860074 -0.246893
8.24510 3.37049 5.37307 0.017047 0.062113 -0.102327
8.16600 3.44538 12.55417 -0.005624 -0.010592 0.002972
6.15272 6.59847 9.01979 -0.058185 -0.082355 0.094879
8.52731 5.87548 7.14392 0.063068 0.015239 0.004393
7.99938 6.39781 15.22924 0.006704 -0.102037 -0.118203
5.87792 8.45681 3.45466 0.041757 -0.007087 -0.021409
5.74215 8.99612 10.84903 0.353738 -0.643558 0.545128
8.34349 8.26946 5.30158 -0.000836 0.011005 -0.125478
8.19915 8.35231 12.75634 0.022581 -0.043556 -0.016300
9.41394 3.77096 15.24585 0.003382 -0.010956 0.054298
5.27770 2.07373 15.18675 0.015639 0.015113 -0.009133
5.59425 4.94604 16.27811 0.461892 -0.092464 0.026402
0.68906 0.15158 2.41805 -0.010490 -0.018811 0.026784
0.78567 0.28331 10.26951 -0.095012 -0.033646 0.026004
2.92915 2.34931 6.28508 0.005368 0.002830 0.044417
2.93021 1.81459 12.92726 -0.061965 -0.057937 -0.025163
1.49618 2.62137 2.51760 0.004411 0.040362 0.017213
1.51343 2.69829 9.71899 -0.026704 -0.158082 -0.056616
4.06631 4.77389 6.27283 0.021892 -0.066997 -0.000658
3.50494 4.24201 13.94404 -0.037783 0.017652 -0.051682
4.52441 3.01355 4.30959 0.028474 -0.022241 0.021319
4.36128 3.65678 11.25752 -0.482230 -0.651103 1.195232
2.16173 4.24702 4.55125 -0.035669 0.020260 0.028333
1.92885 3.96617 12.03173 -0.005939 -0.000487 -0.038465
2.59657 0.68791 8.34404 0.014908 -0.004098 -0.001747
1.45779 0.69468 14.91867 -0.013899 -0.028527 -0.042061
0.12807 1.41329 7.87155 -0.025613 0.025364 -0.006219
8.72455 2.25627 15.43200 0.008769 0.029929 0.002667
0.48642 5.07362 2.56712 -0.004437 -0.018730 0.030809
0.68239 5.13945 10.10047 -0.274878 0.149692 -0.448124
2.99592 7.23511 6.28094 -0.013872 0.044840 0.001367
3.77125 6.71164 13.28332 -0.017544 0.011168 -0.039985
1.60715 7.43449 2.49554 0.003288 0.004561 0.028305
1.39514 7.58721 9.65202 -0.053001 0.125769 -0.007103
4.10124 9.67208 6.28252 0.020335 -0.021109 0.033583
3.66041 9.19975 13.84888 -0.024357 0.032558 -0.009544
4.63566 7.89038 4.34491 0.009649 0.003318 0.040880
4.27747 8.48321 11.32740 0.173106 -0.092194 -0.016846
2.26703 9.11407 4.49902 -0.012638 0.024831 0.042139
1.82759 8.37550 12.16732 -0.010327 -0.063766 -0.019674
2.69151 5.62938 8.39388 0.061196 0.018223 -0.059666
0.27148 6.26216 7.65740 -0.010811 0.059815 -0.071381
9.01364 5.24193 15.91989 0.005321 0.010367 -0.014231
5.42859 9.62889 2.44543 0.011628 -0.014199 0.019843
5.59987 0.78541 10.34024 0.068975 -0.055269 0.248969
7.95691 1.90265 6.00586 -0.025712 0.019294 0.050371
7.65070 1.96118 13.02748 0.022963 0.007813 0.037560
6.33020 2.31104 2.53359 -0.014758 0.026601 0.014967
6.41125 3.16724 9.60722 0.080675 -0.050873 0.203519
8.55761 4.33848 6.64003 -0.012329 -0.084995 -0.024059
8.99346 4.17850 13.72339 0.064383 0.018565 0.005830
9.49345 3.21236 4.35201 0.046017 -0.033067 0.011357
9.21417 3.18482 11.40914 1.114636 -0.317538 -1.744635
6.97112 3.95283 4.55476 -0.038178 0.012948 0.023681
6.87346 4.24716 12.04941 0.010878 0.013199 0.004126
7.38561 0.95345 8.42688 -0.092774 0.027207 0.090744
6.50680 0.95092 15.24256 -0.004422 -0.083103 -0.056187
4.94423 1.81539 7.91366 0.080837 0.017355 0.097130
3.82214 1.43729 15.50135 0.030424 0.044898 -0.048553
5.39188 4.76836 2.47371 -0.006835 -0.005791 -0.001396
5.71996 5.64559 10.25988 -0.201230 0.059226 -0.330646
8.04192 6.78240 5.88734 -0.033077 0.036892 0.012906
8.20810 7.01018 13.70378 0.080920 -0.006388 0.041376
6.37031 7.17392 2.51569 0.011579 0.021200 0.020826
6.31022 8.09821 9.62411 -0.006433 0.127486 -0.040094
8.65981 9.20799 6.59356 0.012656 -0.018034 0.032118
8.64122 9.54172 13.90887 0.024463 0.050711 -0.002013
9.59077 8.13619 4.28109 0.057892 -0.027984 0.028712
9.11864 8.07752 11.38299 -0.655988 0.501173 1.600189
7.07350 8.86620 4.48648 -0.047680 0.039054 0.009098
6.74984 8.83496 12.16193 0.042419 -0.005585 0.030803
7.55532 6.06459 8.42570 -0.025634 -0.006805 0.006164
6.58170 5.60178 15.14991 -0.027828 -0.156291 -0.076986
5.06044 6.64361 7.82687 0.013590 0.022309 -0.035605
4.17974 5.69629 15.91864 -0.187764 0.074740 -0.047648
5.50415 3.31780 16.18421 0.148227 0.079040 -0.101930
5.26916 2.58161 13.61480 -0.041377 -0.130726 -0.047451
8.07475 7.57426 16.36270 -0.036916 -0.038892 -0.007638
1.19106 3.55994 15.76382 0.034173 -0.003457 -0.022492
1.78881 6.31134 14.83465 0.005280 -0.006269 0.093683
6.22239 5.15266 17.79939 -0.136514 0.271254 -0.311235
3.91980 6.45885 18.52817 0.035094 0.090587 0.886251
0.99677 1.09538 2.51430 0.003586 -0.015578 -0.015053
1.93781 2.90544 1.70088 0.007770 -0.015615 -0.007501
0.92650 5.96792 2.56807 0.010502 0.011067 -0.013216
2.03831 7.68318 1.66149 0.000750 -0.016484 0.001028
5.76374 0.82128 2.53251 0.003598 -0.014765 -0.029644
6.70644 2.57656 1.67841 0.000254 -0.011943 -0.000149
5.76637 5.69054 2.53888 0.013911 0.018171 -0.013290
6.75992 7.42664 1.66255 0.004043 -0.020080 0.001301
6.00296 2.19899 13.08405 0.002857 -0.025167 -0.058623
0.77572 0.13230 14.50234 -0.034079 -0.015038 0.002090
7.49306 8.34843 16.28058 0.002807 -0.024276 -0.006936
1.45676 2.61855 15.81076 0.014351 -0.010913 0.000112
1.23370 5.95052 15.55005 0.179981 -0.015924 0.100099
7.19762 5.21136 17.86292 -0.328396 0.087282 -0.034698
4.78507 6.03045 18.71663 -0.365691 0.258516 -0.114824
3.84998 6.45057 17.56145 -0.099803 0.035520 -0.147262
-----------------------------------------------------------------------------------
total drift: 0.030199 0.073324 0.005417
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8144050289 eV
energy without entropy= -846.8260008931 energy(sigma->0) = -846.81827032
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.472 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.961 0.487 2.069
11 0.627 0.983 0.505 2.115
12 0.619 0.978 0.513 2.110
13 0.619 0.975 0.508 2.102
14 0.621 0.979 0.510 2.110
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 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.945 0.469 2.033
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.944
29 0.624 0.958 0.475 2.057
30 0.630 0.983 0.499 2.112
31 0.622 0.961 0.482 2.065
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.980 0.006 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.002 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.971 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.985 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 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.232 2.989 0.005 4.226
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.947 0.006 4.194
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.956 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.245 2.970 0.008 4.223
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.975 0.005 4.209
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.236 2.974 0.006 4.216
95 1.234 2.996 0.005 4.236
96 1.245 2.984 0.010 4.240
97 1.243 2.956 0.011 4.209
98 1.245 2.959 0.011 4.215
99 1.241 2.966 0.010 4.217
100 1.240 2.956 0.010 4.206
101 1.247 2.944 0.015 4.206
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.149 0.006 0.000 0.155
116 0.152 0.006 0.000 0.158
117 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 108.12 239.33 16.12 363.57
total amount of memory used by VASP MPI-rank0 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1081.491
User time (sec): 905.322
System time (sec): 176.169
Elapsed time (sec): 1082.277
Maximum memory used (kb): 942680.
Average memory used (kb): N/A
Minor page faults: 302949
Major page faults: 0
Voluntary context switches: 22145