./iterations/neb0_image03_iter46_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 11:00:25
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 0.537- 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 0.337 0.589 0.620- 39 1.62 99 1.63 51 1.65 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 51 1.63 57 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 0.353 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 1.67 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 0.576 0.507 0.696- 92 1.63 95 1.63 100 1.64 94 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 0.231 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 0.386 0.689 0.567- 14 1.63 10 1.65
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 3 1.62 14 1.62
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 26 1.62 14 1.63
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.861 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 0.679- 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 0.147 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 0.841 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 1.67
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 0.576 0.647- 31 1.63 24 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.584 0.680- 31 1.66 10 1.67
95 0.564 0.341 0.691- 30 1.61 31 1.63
96 0.541 0.266 0.581- 110 0.98 30 1.65
97 0.829 0.778 0.699- 112 0.97 24 1.64
98 0.122 0.365 0.673- 113 0.98 29 1.62
99 0.184 0.647 0.633- 114 0.97 10 1.63
100 0.640 0.526 0.760- 115 0.97 31 1.64
101 0.402 0.664 0.791- 116 0.97 117 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 0.559- 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 0.125 0.611 0.663- 99 0.97
115 0.739 0.534 0.763- 100 0.97
116 0.490 0.618 0.798- 101 0.97
117 0.394 0.663 0.749- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.301435390 0.087016140 0.608247000
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344755580 0.346057480 0.536504600
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337048340 0.588680770 0.619830890
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346573750 0.836629850 0.539609200
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813902740 0.122317920 0.616839160
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837917850 0.353361400 0.535871770
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.820665780 0.656650070 0.650086070
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841372110 0.857114110 0.544431490
0.965935290 0.386718800 0.650789200
0.541586140 0.213310900 0.648425150
0.575801950 0.507158240 0.695515930
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301046620 0.186266960 0.551892440
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359768370 0.435287980 0.595358260
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197899700 0.406963520 0.513578810
0.266469850 0.070596270 0.356161400
0.149979850 0.071288950 0.636881610
0.013143400 0.145037230 0.335993460
0.895400590 0.231433070 0.658593250
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.386054140 0.688616500 0.567021390
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375635210 0.944143740 0.591190970
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187444360 0.860559270 0.519433080
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.924720820 0.537732910 0.679495300
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785085450 0.200978010 0.556046200
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922644520 0.428883970 0.585833080
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705380900 0.435762170 0.514324000
0.757940430 0.097847130 0.359697430
0.667926690 0.097665650 0.650714230
0.507396410 0.186302410 0.337791170
0.392296320 0.147428190 0.661821740
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.841488400 0.719304150 0.584892760
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886756370 0.979120450 0.593681210
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692674140 0.906599190 0.519116540
0.775356140 0.622372230 0.359647080
0.674673070 0.575794930 0.647360510
0.519321740 0.681792840 0.334086530
0.428706810 0.584403430 0.679802340
0.563749440 0.340935980 0.690973270
0.540880920 0.265709500 0.581320240
0.828738190 0.777697880 0.698575750
0.122013020 0.365461590 0.672955990
0.183655700 0.646619890 0.632885840
0.639826140 0.526380360 0.759916140
0.402259200 0.663647040 0.790784770
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
0.615945370 0.225967240 0.558683180
0.080030430 0.013733390 0.619072800
0.768765020 0.856971060 0.694921000
0.149393950 0.268888470 0.674914340
0.125232410 0.611267650 0.663127370
0.739249280 0.533527540 0.762637450
0.489512630 0.618228850 0.798221260
0.394306650 0.663497150 0.748904530
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
0.30143539 0.08701614 0.60824700
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34475558 0.34605748 0.53650460
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33704834 0.58868077 0.61983089
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34657375 0.83662985 0.53960920
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81390274 0.12231792 0.61683916
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83791785 0.35336140 0.53587177
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82066578 0.65665007 0.65008607
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84137211 0.85711411 0.54443149
0.96593529 0.38671880 0.65078920
0.54158614 0.21331090 0.64842515
0.57580195 0.50715824 0.69551593
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30104662 0.18626696 0.55189244
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35976837 0.43528798 0.59535826
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19789970 0.40696352 0.51357881
0.26646985 0.07059627 0.35616140
0.14997985 0.07128895 0.63688161
0.01314340 0.14503723 0.33599346
0.89540059 0.23143307 0.65859325
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38605414 0.68861650 0.56702139
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37563521 0.94414374 0.59119097
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18744436 0.86055927 0.51943308
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92472082 0.53773291 0.67949530
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78508545 0.20097801 0.55604620
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92264452 0.42888397 0.58583308
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70538090 0.43576217 0.51432400
0.75794043 0.09784713 0.35969743
0.66792669 0.09766565 0.65071423
0.50739641 0.18630241 0.33779117
0.39229632 0.14742819 0.66182174
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84148840 0.71930415 0.58489276
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88675637 0.97912045 0.59368121
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69267414 0.90659919 0.51911654
0.77535614 0.62237223 0.35964708
0.67467307 0.57579493 0.64736051
0.51932174 0.68179284 0.33408653
0.42870681 0.58440343 0.67980234
0.56374944 0.34093598 0.69097327
0.54088092 0.26570950 0.58132024
0.82873819 0.77769788 0.69857575
0.12201302 0.36546159 0.67295599
0.18365570 0.64661989 0.63288584
0.63982614 0.52638036 0.75991614
0.40225920 0.66364704 0.79078477
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
0.61594537 0.22596724 0.55868318
0.08003043 0.01373339 0.61907280
0.76876502 0.85697106 0.69492100
0.14939395 0.26888847 0.67491434
0.12523241 0.61126765 0.66312737
0.73924928 0.53352754 0.76263745
0.48951263 0.61822885 0.79822126
0.39430665 0.66349715 0.74890453
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.93728290 0.84791311 14.24981608
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35940869 3.37209482 12.56905809
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28430688 5.73629380 14.52119975
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37712552 8.15238898 12.64179166
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93092875 1.19190495 14.45111045
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16493966 3.44326656 12.55423235
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.99682997 6.39860841 15.23000842
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19859908 8.35199416 12.75476673
9.41238257 3.76831174 15.24648113
5.27738866 2.07856967 15.19109692
5.61079846 4.94191218 16.29432464
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93349460 1.81504486 12.92955948
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50569812 4.24158537 13.94786280
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92839800 3.96558277 12.03196002
2.59656749 0.68791265 8.34403531
1.46145165 0.69466234 14.92065856
0.12807350 1.41328918 7.87154726
8.72506988 2.25515789 15.42931191
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.76183508 6.71009953 13.28399568
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66030969 9.20003873 13.85023286
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82651783 8.38556491 12.16911198
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01077558 5.23984155 15.91899845
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65012385 1.95839404 13.02687244
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.99054345 4.17918265 13.72470993
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87345721 4.24620603 12.04941809
7.38561409 0.95345375 8.42687629
6.50849140 0.95168535 15.24472475
4.94423299 1.81539030 7.91366344
3.82266088 1.43658746 15.50494794
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.19973225 7.00912981 13.70268042
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64083783 9.54086298 13.90857341
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74963848 8.83419262 12.16169618
7.55531834 6.06459417 8.42569670
6.57423029 5.61073005 15.16615487
5.06043722 6.64360761 7.82687232
4.17745634 5.69461403 15.92619168
5.49335494 3.32218929 16.18790066
5.27051677 2.58915840 13.61898456
8.07549012 7.57813701 16.36600913
1.18893391 3.56117468 15.76579759
1.78959991 6.30087113 14.82704694
6.23467065 5.12921867 17.80307215
3.91974237 6.46678912 18.52625254
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
6.00196879 2.20189710 13.08865076
0.77984212 0.13382255 14.50343946
7.49109236 8.35060024 16.28038681
1.45574245 2.62013530 15.81167718
1.22030468 5.95638759 15.53553582
7.20348154 5.19886308 17.86682613
4.76996771 6.02421975 18.70047225
3.84225018 6.46532855 17.54509568
--------------------------------------------------------------------------------------------------------
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 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4235864E+04 (-0.2386706E+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 = 46019.76900611
-Hartree energ DENC = -76123.37333930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13377731
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01869089
eigenvalues EBANDS = -1933.74377664
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.86427477 eV
energy without entropy = 4235.84558388 energy(sigma->0) = 4235.85804447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4666005E+04 (-0.4566594E+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 = 46019.76900611
-Hartree energ DENC = -76123.37333930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13377731
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02343319
eigenvalues EBANDS = -6599.75393715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.14114344 eV
energy without entropy = -430.16457664 energy(sigma->0) = -430.14895451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129271E+03 (-0.5107139E+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 = 46019.76900611
-Hartree energ DENC = -76123.37333930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13377731
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01202032
eigenvalues EBANDS = -7112.66966760
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.06828676 eV
energy without entropy = -943.08030708 energy(sigma->0) = -943.07229354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1224197E+02 (-0.1219660E+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 = 46019.76900611
-Hartree energ DENC = -76123.37333930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13377731
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01194700
eigenvalues EBANDS = -7124.91156624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.31025873 eV
energy without entropy = -955.32220572 energy(sigma->0) = -955.31424106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3967489E+00 (-0.3962362E+00)
number of electron 559.9999806 magnetization
augmentation part 51.8944159 magnetization
Broyden mixing:
rms(total) = 0.81265E+01 rms(broyden)= 0.81209E+01
rms(prec ) = 0.84380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.76900611
-Hartree energ DENC = -76123.37333930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13377731
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01193290
eigenvalues EBANDS = -7125.30830100
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.70700758 eV
energy without entropy = -955.71894048 energy(sigma->0) = -955.71098522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081073E+03 (-0.4706127E+02)
number of electron 559.9999844 magnetization
augmentation part 42.2545439 magnetization
Broyden mixing:
rms(total) = 0.37646E+01 rms(broyden)= 0.37623E+01
rms(prec ) = 0.37972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.76900611
-Hartree energ DENC = -77425.73796665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.07771055
PAW double counting = 45920.44543865 -45523.82345950
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5775.05916367
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.59966770 eV
energy without entropy = -847.61126353 energy(sigma->0) = -847.60353298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4640031E+00 (-0.1446698E+01)
number of electron 559.9999846 magnetization
augmentation part 41.5719480 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= 1.2785
1.2785 1.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.76900611
-Hartree energ DENC = -77632.40275362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.24208955
PAW double counting = 65605.97251513 -65209.03152499
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5579.41376359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13566456 eV
energy without entropy = -847.14726042 energy(sigma->0) = -847.13952985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3337102E+00 (-0.9657283E-01)
number of electron 559.9999845 magnetization
augmentation part 41.7865877 magnetization
Broyden mixing:
rms(total) = 0.59357E+00 rms(broyden)= 0.59355E+00
rms(prec ) = 0.61081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
1.0862 1.0862 2.4982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.76900611
-Hartree energ DENC = -77727.38595055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.18835169
PAW double counting = 75636.77460321 -75239.89002850
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5487.98670315
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80195435 eV
energy without entropy = -846.81355020 energy(sigma->0) = -846.80581963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4548136E-01 (-0.4093342E-01)
number of electron 559.9999846 magnetization
augmentation part 41.7113682 magnetization
Broyden mixing:
rms(total) = 0.85591E-01 rms(broyden)= 0.85545E-01
rms(prec ) = 0.96112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
2.5210 1.0376 1.0376 1.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.76900611
-Hartree energ DENC = -77849.62075525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08919317
PAW double counting = 83478.00939172 -83081.70620136
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5371.02587422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75647299 eV
energy without entropy = -846.76806885 energy(sigma->0) = -846.76033827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6877976E-02 (-0.7548439E-02)
number of electron 559.9999846 magnetization
augmentation part 41.6676566 magnetization
Broyden mixing:
rms(total) = 0.60219E-01 rms(broyden)= 0.60189E-01
rms(prec ) = 0.68267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
2.5527 1.6468 1.0260 1.0260 0.6374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.76900611
-Hartree energ DENC = -77872.33581770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64951636
PAW double counting = 83054.40486125 -82658.06595043
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5348.91373341
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76335096 eV
energy without entropy = -846.77494682 energy(sigma->0) = -846.76721625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6283713E-04 (-0.6743388E-03)
number of electron 559.9999846 magnetization
augmentation part 41.6813105 magnetization
Broyden mixing:
rms(total) = 0.34821E-01 rms(broyden)= 0.34818E-01
rms(prec ) = 0.43468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
2.5099 2.2065 1.0345 1.0345 1.0091 1.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.76900611
-Hartree energ DENC = -77882.21132000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74556285
PAW double counting = 82850.17330437 -82453.75561948
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5339.21298883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76328813 eV
energy without entropy = -846.77488399 energy(sigma->0) = -846.76715341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1335685E-02 (-0.7064568E-03)
number of electron 559.9999846 magnetization
augmentation part 41.6816051 magnetization
Broyden mixing:
rms(total) = 0.12040E-01 rms(broyden)= 0.12028E-01
rms(prec ) = 0.21117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4958
2.9289 2.5227 1.1417 1.1417 0.9001 0.9179 0.9179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.76900611
-Hartree energ DENC = -77898.52363532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88650610
PAW double counting = 82528.03261162 -82131.54981487
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5323.10806430
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76462381 eV
energy without entropy = -846.77621967 energy(sigma->0) = -846.76848910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.3557550E-02 (-0.4519699E-03)
number of electron 559.9999846 magnetization
augmentation part 41.6867898 magnetization
Broyden mixing:
rms(total) = 0.13644E-01 rms(broyden)= 0.13638E-01
rms(prec ) = 0.17767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
3.1221 2.5429 1.1301 1.1301 1.1445 1.1445 0.8967 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.76900611
-Hartree energ DENC = -77910.84675935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95537540
PAW double counting = 82418.13476833 -82021.60084579
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5310.90849291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76818136 eV
energy without entropy = -846.77977722 energy(sigma->0) = -846.77204665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4331907E-02 (-0.3093201E-03)
number of electron 559.9999846 magnetization
augmentation part 41.6870154 magnetization
Broyden mixing:
rms(total) = 0.96375E-02 rms(broyden)= 0.96290E-02
rms(prec ) = 0.12441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
3.4170 2.4834 2.0200 1.1323 1.1323 0.9064 1.0368 1.0125 1.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.76900611
-Hartree energ DENC = -77918.00991973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97920726
PAW double counting = 82464.62568189 -82068.08852797
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5303.77672767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77251327 eV
energy without entropy = -846.78410913 energy(sigma->0) = -846.77637856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4625608E-02 (-0.1118448E-03)
number of electron 559.9999846 magnetization
augmentation part 41.6842424 magnetization
Broyden mixing:
rms(total) = 0.34346E-02 rms(broyden)= 0.34286E-02
rms(prec ) = 0.55074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6962
4.7177 2.7421 2.5003 1.0938 1.0938 1.0665 1.0665 0.9042 0.9042 0.8731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.76900611
-Hartree energ DENC = -77925.66193374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01471518
PAW double counting = 82555.66076116 -82159.13312898
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5296.15532545
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77713888 eV
energy without entropy = -846.78873474 energy(sigma->0) = -846.78100417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2574537E-02 (-0.4547478E-04)
number of electron 559.9999846 magnetization
augmentation part 41.6832340 magnetization
Broyden mixing:
rms(total) = 0.37982E-02 rms(broyden)= 0.37968E-02
rms(prec ) = 0.44839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7150
5.3014 2.8359 2.4713 1.0458 1.0458 1.2259 1.0120 1.0120 1.1204 0.9237
0.8703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.76900611
-Hartree energ DENC = -77930.24336819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01981084
PAW double counting = 82583.31538468 -82186.79161282
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5291.57770088
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77971341 eV
energy without entropy = -846.79130928 energy(sigma->0) = -846.78357870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1081261E-02 (-0.2349654E-04)
number of electron 559.9999846 magnetization
augmentation part 41.6832776 magnetization
Broyden mixing:
rms(total) = 0.26161E-02 rms(broyden)= 0.26142E-02
rms(prec ) = 0.30855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6962
5.5927 2.8205 2.4630 1.3528 1.0195 1.0195 1.1645 1.1645 1.0477 1.0477
0.8307 0.8307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.76900611
-Hartree energ DENC = -77931.43129264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01407469
PAW double counting = 82567.37436275 -82170.85145064
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.38426179
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78079468 eV
energy without entropy = -846.79239054 energy(sigma->0) = -846.78465996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.6591458E-03 (-0.3204287E-05)
number of electron 559.9999846 magnetization
augmentation part 41.6835965 magnetization
Broyden mixing:
rms(total) = 0.14405E-02 rms(broyden)= 0.14402E-02
rms(prec ) = 0.18309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8414
6.6885 3.1263 2.4878 2.4878 0.9700 0.9700 1.1803 1.1803 0.8732 0.9711
0.9711 1.0156 1.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.76900611
-Hartree energ DENC = -77932.08595378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01105259
PAW double counting = 82556.87743825 -82160.35476608
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.72699777
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78145382 eV
energy without entropy = -846.79304968 energy(sigma->0) = -846.78531911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.6009514E-03 (-0.4129110E-05)
number of electron 559.9999846 magnetization
augmentation part 41.6839263 magnetization
Broyden mixing:
rms(total) = 0.71425E-03 rms(broyden)= 0.71347E-03
rms(prec ) = 0.88208E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8446
7.0441 3.3867 2.5891 2.4791 0.9881 0.9881 1.1920 1.1920 1.0237 1.0237
1.0964 1.0964 0.8623 0.8623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.76900611
-Hartree energ DENC = -77932.84750345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00823626
PAW double counting = 82549.37846153 -82152.85655466
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.96246741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78205477 eV
energy without entropy = -846.79365064 energy(sigma->0) = -846.78592006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.1128903E-03 (-0.3352982E-05)
number of electron 559.9999846 magnetization
augmentation part 41.6836899 magnetization
Broyden mixing:
rms(total) = 0.66914E-03 rms(broyden)= 0.66796E-03
rms(prec ) = 0.75267E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8098
7.3063 3.5591 2.7979 2.4817 1.2279 1.2279 0.9826 0.9826 1.2043 0.9248
0.9248 1.0522 0.9461 0.8550 0.6736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.76900611
-Hartree energ DENC = -77933.03597682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01078563
PAW double counting = 82551.01128702 -82154.48947843
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.77655803
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78216766 eV
energy without entropy = -846.79376353 energy(sigma->0) = -846.78603295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4296138E-04 (-0.3346758E-06)
number of electron 559.9999846 magnetization
augmentation part 41.6838090 magnetization
Broyden mixing:
rms(total) = 0.58536E-03 rms(broyden)= 0.58532E-03
rms(prec ) = 0.63518E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8178
7.3863 3.7533 2.8157 2.4514 1.6986 0.9704 0.9704 1.2045 1.2045 0.9730
0.9730 1.0535 1.0535 0.8539 0.8610 0.8610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.76900611
-Hartree energ DENC = -77933.10018164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01084764
PAW double counting = 82549.97019794 -82153.44732842
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.71351910
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78221062 eV
energy without entropy = -846.79380649 energy(sigma->0) = -846.78607591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2256490E-04 (-0.2216235E-06)
number of electron 559.9999846 magnetization
augmentation part 41.6838484 magnetization
Broyden mixing:
rms(total) = 0.26590E-03 rms(broyden)= 0.26578E-03
rms(prec ) = 0.30196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8896
7.7352 4.6113 2.9371 2.4938 2.2530 0.9855 0.9855 1.1679 1.1679 0.9769
0.9769 1.0210 1.0210 1.0875 1.0092 0.8472 0.8472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.76900611
-Hartree energ DENC = -77933.15207110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01137993
PAW double counting = 82552.32078065 -82155.79728249
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.66281314
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78223319 eV
energy without entropy = -846.79382905 energy(sigma->0) = -846.78609848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9846081E-05 (-0.1590456E-06)
number of electron 559.9999846 magnetization
augmentation part 41.6838484 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.76900611
-Hartree energ DENC = -77933.21738803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01224596
PAW double counting = 82553.03946194 -82156.51567952
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.59865635
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78224304 eV
energy without entropy = -846.79383890 energy(sigma->0) = -846.78610832
--------------------------------------------------------------------------------------------------------
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 -90.3424 2 -90.3182 3 -90.2377 4 -89.9565 5 -90.1176
6 -90.2313 7 -90.4516 8 -90.2106 9 -90.2603 10 -90.2619
11 -89.9286 12 -90.4863 13 -90.2185 14 -90.3931 15 -90.4781
16 -90.3009 17 -91.2380 18 -89.9700 19 -90.4239 20 -90.2032
21 -90.5201 22 -90.2664 23 -90.1912 24 -90.7599 25 -89.9488
26 -90.6042 27 -90.1968 28 -91.2443 29 -90.8540 30 -90.6499
31 -90.6355 32 -75.4401 33 -76.3642 34 -76.1662 35 -76.0447
36 -76.4535 37 -76.1588 38 -76.1580 39 -75.9627 40 -76.0670
41 -76.2734 42 -76.0765 43 -75.7675 44 -76.2197 45 -76.3599
46 -76.2231 47 -76.8253 48 -75.4687 49 -76.0202 50 -76.1173
51 -76.1807 52 -76.4207 53 -76.2324 54 -76.1736 55 -76.2187
56 -76.0547 57 -76.3505 58 -76.0561 59 -76.3737 60 -76.1446
61 -76.0953 62 -76.6138 63 -75.4689 64 -76.5316 65 -76.1481
66 -76.9860 67 -76.5053 68 -76.4560 69 -76.1329 70 -76.6706
71 -76.0784 72 -76.4173 73 -76.0628 74 -76.5935 75 -76.2954
76 -76.8152 77 -76.3097 78 -76.3835 79 -75.4938 80 -76.1390
81 -76.1027 82 -76.5920 83 -76.4873 84 -76.2687 85 -76.1760
86 -77.0019 87 -76.0539 88 -76.5904 89 -76.0448 90 -76.5389
91 -76.2021 92 -76.3844 93 -76.2098 94 -76.3666 95 -76.5931
96 -76.5583 97 -76.4028 98 -76.4022 99 -76.0301 100 -76.4569
101 -74.4565 102 -38.9276 103 -40.6606 104 -38.9633 105 -40.6135
106 -38.9410 107 -40.7078 108 -38.9687 109 -40.6866 110 -40.5024
111 -40.3778 112 -40.6334 113 -40.2742 114 -40.1328 115 -40.6926
116 -38.5353 117 -38.4290
E-fermi : -1.0503 XC(G=0): -6.1413 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.2187 2.00005
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282 3.1293 -0.00000
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299 5.4483 0.00000
300 5.5061 0.00000
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303 5.7052 0.00000
304 5.7329 0.00000
305 5.8477 0.00000
306 5.8872 0.00000
307 5.9288 0.00000
308 6.0111 0.00000
309 6.0697 0.00000
310 6.0988 0.00000
311 6.1887 0.00000
312 6.2107 0.00000
313 6.2226 0.00000
314 6.2355 0.00000
315 6.3098 0.00000
316 6.3322 0.00000
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336 6.9219 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
19.214 26.812 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.812 37.420 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.018 0.075 -0.081 -0.008 -0.033
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0.199 -0.117 5.979 0.059 -0.120 -1.968 -0.015 0.046
0.018 -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 0.005 -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 57612.05238 57556.69754-69149.16942 -71.28037 427.91520 -169.67938
Hartree 67539.67272 67240.92614-56847.25973 -0.83263 463.87884 -110.27531
E(xc) -2611.06468 -2609.67817 -2611.19208 0.62254 -0.11779 -0.48083
Local ************************118090.44467 81.79559 -911.55883 245.68140
n-local -800.69266 -794.65955 -781.35307 -10.40484 -5.06965 1.15873
augment 335.27361 332.08208 329.91931 0.62624 1.79123 2.00737
Kinetic 10529.79035 10479.08354 10443.93772 7.84165 27.51567 28.43517
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4428419 -22.9281761 -41.0754235 8.3681666 4.3546796 -3.1528558
in kB -12.5630610 -16.5138271 -29.5842303 6.0271020 3.1364216 -2.2708180
external PRESSURE = -19.5537061 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
-----------------------------------------------------------------------------------------------
0.465E+01 0.111E+02 0.733E+02 -.416E+01 -.103E+02 -.733E+02 -.457E+00 -.754E+00 -.242E-01 -.480E-04 -.103E-03 -.271E-03
0.240E+01 0.781E+01 0.231E+03 -.256E+01 -.760E+01 -.231E+03 0.761E-01 -.262E+00 -.301E+00 0.540E-05 -.288E-04 0.183E-03
0.464E+02 0.566E+02 -.454E+03 -.461E+02 -.577E+02 0.454E+03 -.354E+00 0.114E+01 -.687E-01 0.796E-04 -.237E-03 0.414E-03
0.240E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.147E+01 -.366E-04 -.295E-04 0.175E-03
0.167E+02 -.109E+01 -.775E+02 -.140E+02 0.235E+01 0.780E+02 -.274E+01 -.738E+00 -.104E+01 -.755E-04 -.110E-04 -.426E-03
0.818E+01 0.270E+00 0.375E+03 -.800E+01 -.882E-01 -.375E+03 -.184E+00 -.171E+00 0.300E+00 -.286E-04 -.614E-04 0.460E-03
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0.900E+02 -.467E+02 0.892E+03 -.116E+03 0.422E+02 -.912E+03 0.262E+02 0.445E+01 0.205E+02 0.175E-03 -.352E-03 0.872E-04
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.222E-04 0.673E-04 -.218E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.447E-05 -.542E-04 -.293E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.232E-04 -.454E-04 -.756E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.215E-04 -.330E-04 -.149E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.239E-04 0.756E-04 -.150E-03
-.332E+02 0.387E+02 -.272E+02 0.390E+02 -.417E+02 0.227E+02 -.574E+01 0.299E+01 0.440E+01 0.337E-04 -.592E-04 -.180E-04
0.451E+02 0.551E+02 -.965E+02 -.510E+02 -.598E+02 0.932E+02 0.581E+01 0.469E+01 0.330E+01 -.183E-04 -.105E-03 0.376E-04
0.463E+02 -.763E+02 -.146E+03 -.511E+02 0.829E+02 0.146E+03 0.490E+01 -.667E+01 0.464E+00 -.109E-03 -.286E-04 0.144E-03
-.243E+02 0.750E+02 -.163E+03 0.267E+02 -.828E+02 0.163E+03 -.240E+01 0.778E+01 -.502E+00 0.427E-04 0.745E-05 0.261E-03
0.380E+02 -.109E+01 -.194E+03 -.429E+02 -.177E+01 0.200E+03 0.503E+01 0.278E+01 -.602E+01 0.708E-05 0.473E-04 0.303E-03
-.921E+02 -.525E+01 -.156E+03 0.100E+03 0.597E+01 0.157E+03 -.820E+01 -.601E+00 -.823E+00 -.669E-04 0.529E-04 0.182E-03
-.528E+02 0.195E+02 -.141E+03 0.600E+02 -.231E+02 0.143E+03 -.717E+01 0.371E+01 -.174E+01 -.138E-03 0.590E-04 0.158E-03
0.292E+02 -.298E+02 -.700E+02 -.301E+02 0.300E+02 0.627E+02 0.896E+00 -.117E+00 0.787E+01 -.762E-04 0.774E-04 0.320E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.328E+02 0.102E+03 -.426E-13 0.117E-12 -.355E-13 0.135E+03 0.329E+02 -.102E+03 -.580E-03 0.114E-02 0.232E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.029438 0.083248 0.030600
3.63426 1.19171 7.19257 -0.076916 -0.055343 -0.092431
2.93728 0.84791 14.24982 -0.011888 0.012590 0.019374
0.97123 3.85722 3.50329 -0.011318 -0.027659 -0.040745
0.90298 3.70573 10.83359 -0.011724 0.521626 -0.535509
3.41744 3.59745 5.35298 -0.004433 0.010029 -0.096465
3.35941 3.37209 12.56906 0.011329 -0.036223 -0.052545
1.24822 6.13428 8.94548 -0.099214 -0.203227 0.205604
3.69168 6.06675 7.18110 -0.035387 0.005820 0.020678
3.28431 5.73629 14.52120 -0.033774 0.065017 0.009760
1.09875 8.71490 3.43082 -0.001839 -0.012132 -0.055925
0.85291 8.51974 10.85694 0.522330 -0.261831 0.037108
3.49687 8.47842 5.34982 -0.013208 -0.034364 -0.101194
3.37713 8.15239 12.64179 0.015738 0.004127 -0.025543
6.08082 1.67149 9.05690 0.016761 -0.050466 -0.230205
8.46497 0.94761 7.21716 0.067410 -0.030329 -0.130601
7.93093 1.19190 14.45111 -0.036079 -0.015339 -0.008059
5.80672 3.57953 3.47663 0.043300 -0.015616 -0.029283
5.83939 4.12208 10.79654 -0.292966 0.851853 -0.247893
8.24510 3.37049 5.37307 0.016939 0.061132 -0.100606
8.16494 3.44327 12.55423 0.034110 0.002914 0.002634
6.15272 6.59847 9.01979 -0.059973 -0.080792 0.097474
8.52731 5.87548 7.14392 0.061393 0.014684 0.004913
7.99683 6.39861 15.23001 0.061473 -0.004499 -0.051546
5.87792 8.45681 3.45466 0.041673 -0.007180 -0.019689
5.74215 8.99612 10.84903 0.329163 -0.646248 0.543433
8.34349 8.26946 5.30158 -0.000894 0.011346 -0.123846
8.19860 8.35199 12.75477 0.010094 -0.036473 0.016299
9.41238 3.76831 15.24648 0.037669 0.048951 0.011336
5.27739 2.07857 15.19110 0.006684 -0.117303 -0.072437
5.61080 4.94191 16.29432 -0.341869 0.090754 -0.311144
0.68906 0.15158 2.41805 -0.010508 -0.018688 0.026142
0.78567 0.28331 10.26951 -0.103746 -0.029333 0.011553
2.92915 2.34931 6.28508 0.005326 0.003662 0.043002
2.93349 1.81504 12.92956 -0.060916 -0.022065 -0.044738
1.49618 2.62137 2.51760 0.004503 0.040044 0.016533
1.51343 2.69829 9.71899 -0.028919 -0.155854 -0.056751
4.06631 4.77389 6.27283 0.021703 -0.067180 -0.001286
3.50570 4.24159 13.94786 -0.025887 -0.039261 -0.086673
4.52441 3.01355 4.30959 0.029038 -0.022228 0.020320
4.36128 3.65678 11.25752 -0.509372 -0.651506 1.242991
2.16173 4.24702 4.55125 -0.036208 0.020328 0.027367
1.92840 3.96558 12.03196 0.004103 0.002580 -0.017740
2.59657 0.68791 8.34404 0.015545 -0.004248 -0.003770
1.46145 0.69466 14.92066 -0.034706 -0.009771 -0.021399
0.12807 1.41329 7.87155 -0.027141 0.025673 -0.008920
8.72507 2.25516 15.42931 0.007048 0.009280 0.034861
0.48642 5.07362 2.56712 -0.004461 -0.018646 0.030107
0.68239 5.13945 10.10047 -0.274527 0.151185 -0.446911
2.99592 7.23511 6.28094 -0.014156 0.044835 0.000897
3.76184 6.71010 13.28400 0.057186 0.013777 -0.053273
1.60715 7.43449 2.49554 0.003343 0.004217 0.027737
1.39514 7.58721 9.65202 -0.050900 0.127563 0.009815
4.10124 9.67208 6.28252 0.020309 -0.022237 0.032177
3.66031 9.20004 13.85023 0.001932 -0.000528 -0.021185
4.63566 7.89038 4.34491 0.010077 0.003122 0.040055
4.27747 8.48321 11.32740 0.132397 -0.115590 0.043581
2.26703 9.11407 4.49902 -0.013182 0.024645 0.041185
1.82652 8.38556 12.16911 -0.005449 -0.101354 -0.032969
2.69151 5.62938 8.39388 0.059569 0.019275 -0.059308
0.27148 6.26216 7.65740 -0.009599 0.060869 -0.069918
9.01078 5.23984 15.91900 -0.032016 0.059032 -0.004971
5.42859 9.62889 2.44543 0.011674 -0.014059 0.019260
5.59987 0.78541 10.34024 0.072667 -0.055046 0.247784
7.95691 1.90265 6.00586 -0.025827 0.019872 0.049196
7.65012 1.95839 13.02687 0.023673 0.036628 0.015326
6.33020 2.31104 2.53359 -0.014601 0.026288 0.014324
6.41125 3.16724 9.60722 0.083384 -0.050994 0.201329
8.55761 4.33848 6.64003 -0.012025 -0.084769 -0.024403
8.99054 4.17918 13.72471 0.039578 -0.011677 -0.020489
9.49345 3.21236 4.35201 0.046523 -0.032948 0.010488
9.21417 3.18482 11.40914 1.099814 -0.318071 -1.722285
6.97112 3.95283 4.55476 -0.038488 0.012973 0.022870
6.87346 4.24621 12.04942 0.010679 0.017322 0.008797
7.38561 0.95345 8.42688 -0.091561 0.026606 0.089512
6.50849 0.95169 15.24472 -0.069327 -0.009103 -0.057820
4.94423 1.81539 7.91366 0.080537 0.017051 0.095496
3.82266 1.43659 15.50495 0.077730 0.062545 -0.073114
5.39188 4.76836 2.47371 -0.006791 -0.005729 -0.001990
5.71996 5.64559 10.25988 -0.196164 0.060716 -0.329907
8.04192 6.78240 5.88734 -0.032818 0.036855 0.012510
8.19973 7.00913 13.70268 0.088266 -0.018997 0.076931
6.37031 7.17392 2.51569 0.011718 0.020851 0.020314
6.31022 8.09821 9.62411 -0.002913 0.125915 -0.043022
8.65981 9.20799 6.59356 0.012655 -0.019181 0.031054
8.64084 9.54086 13.90857 0.039164 0.015914 -0.014577
9.59077 8.13619 4.28109 0.058330 -0.028096 0.027960
9.11864 8.07752 11.38299 -0.654336 0.484915 1.595923
7.07350 8.86620 4.48648 -0.047967 0.038891 0.008330
6.74964 8.83419 12.16170 0.036855 0.004841 0.024672
7.55532 6.06459 8.42570 -0.023974 -0.007112 0.005266
6.57423 5.61073 15.16615 0.163378 -0.096488 -0.249477
5.06044 6.64361 7.82687 0.013078 0.021793 -0.036507
4.17746 5.69461 15.92619 0.164933 -0.059539 0.073755
5.49335 3.32219 16.18790 0.210640 -0.067146 -0.084316
5.27052 2.58916 13.61898 -0.013136 -0.150600 -0.006691
8.07549 7.57814 16.36601 -0.040290 -0.111355 -0.092723
1.18893 3.56117 15.76580 0.037673 -0.020842 -0.017044
1.78960 6.30087 14.82705 0.007721 0.093498 0.032125
6.23467 5.12922 17.80307 -0.249949 0.326554 -0.006165
3.91974 6.46679 18.52625 -0.358963 0.274774 0.110521
0.99677 1.09538 2.51430 0.003625 -0.015783 -0.014783
1.93781 2.90544 1.70088 0.007851 -0.015712 -0.007101
0.92650 5.96792 2.56807 0.010552 0.010952 -0.012968
2.03831 7.68318 1.66149 0.000852 -0.016548 0.001329
5.76374 0.82128 2.53251 0.003601 -0.015007 -0.029385
6.70644 2.57656 1.67841 0.000288 -0.012042 0.000261
5.76637 5.69054 2.53888 0.013940 0.018076 -0.013066
6.75992 7.42664 1.66255 0.004034 -0.020144 0.001577
6.00197 2.20190 13.08865 0.002268 -0.030633 -0.066337
0.77984 0.13382 14.50344 -0.056010 -0.034963 -0.011076
7.49109 8.35060 16.28039 0.014844 -0.036164 -0.004699
1.45574 2.62014 15.81168 0.022976 -0.017765 0.002396
1.22030 5.95639 15.53554 0.153537 -0.079564 0.194239
7.20348 5.19886 17.86683 -0.065377 0.126564 0.025345
4.76997 6.02422 18.70047 0.020119 0.076370 0.014004
3.84225 6.46533 17.54510 -0.053044 0.018651 0.514996
-----------------------------------------------------------------------------------
total drift: 0.025349 0.085935 -0.001289
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.7822430354 eV
energy without entropy= -846.7938388978 energy(sigma->0) = -846.78610832
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.990 0.506 2.128
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 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.963 0.490 2.073
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 0.977 0.509 2.107
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
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 0.619 0.942 0.466 2.028
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.945
29 0.624 0.959 0.476 2.060
30 0.629 0.981 0.498 2.108
31 0.623 0.966 0.488 2.076
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 4.222
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 3.004 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.004 0.006 4.248
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 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.986 0.005 4.225
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 2.991 0.007 4.239
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.988 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 2.946 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 1.243 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 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.245 2.969 0.008 4.222
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 0.005 4.208
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 4.205
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 2.989 0.006 4.236
93 1.231 3.007 0.005 4.242
94 1.235 2.969 0.005 4.210
95 1.234 3.000 0.005 4.239
96 1.245 2.983 0.010 4.239
97 1.243 2.953 0.011 4.207
98 1.246 2.959 0.011 4.215
99 1.240 2.969 0.010 4.219
100 1.240 2.965 0.010 4.215
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 0.148 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 0.150 0.006 0.000 0.157
115 0.150 0.006 0.000 0.156
116 0.155 0.006 0.000 0.162
117 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 108.12 239.34 16.12 363.59
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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): 1070.737
User time (sec): 884.678
System time (sec): 186.060
Elapsed time (sec): 1071.652
Maximum memory used (kb): 944028.
Average memory used (kb): N/A
Minor page faults: 308810
Major page faults: 0
Voluntary context switches: 23811