iterations/neb0_image03_iter41_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 09:19:06
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 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 1.68
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.337 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 0.346 0.837 0.540- 55 1.62 51 1.62 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 1.65 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
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 1.65 88 1.67 86 1.72
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 0.575 0.508 0.696- 95 1.63 92 1.63 94 1.65 100 1.65
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.301 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 1.68
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 0.896 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 0.385 0.688 0.567- 14 1.62 10 1.65
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 3 1.62 14 1.62
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 0.924 0.538 0.679- 29 1.67 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.201 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 0.922 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 0.841 0.719 0.585- 28 1.65 24 1.65
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.979 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.67
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 0.674 0.577 0.648- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.584 0.680- 31 1.65 10 1.67
95 0.563 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 0.366 0.673- 113 0.98 29 1.62
99 0.183 0.646 0.632- 114 0.97 10 1.63
100 0.641 0.524 0.760- 115 0.98 31 1.65
101 0.402 0.664 0.790- 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 0.124 0.612 0.663- 99 0.97
115 0.741 0.533 0.763- 100 0.98
116 0.488 0.618 0.798- 101 0.97
117 0.393 0.665 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
0.301678610 0.087190660 0.608357230
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344582680 0.346190960 0.536559260
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337077060 0.588784650 0.620015320
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346275950 0.836786890 0.539640160
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813865730 0.122142340 0.616792540
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837837090 0.353116710 0.535884070
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.820826910 0.656797990 0.650090820
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841264950 0.856947560 0.544374250
0.965832800 0.386534730 0.650835240
0.541504610 0.213165240 0.648454270
0.574914540 0.507548610 0.695839770
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301221110 0.186254120 0.551961000
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359677340 0.435253910 0.595382310
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197785010 0.406908370 0.513550660
0.266469850 0.070596270 0.356161400
0.150360800 0.071248850 0.636942060
0.013143400 0.145037230 0.335993460
0.895505300 0.231351520 0.658515420
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.384994190 0.688367720 0.566811760
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375619510 0.944209330 0.591229010
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187218430 0.861367650 0.519463650
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.924237940 0.537605000 0.679437520
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785043900 0.200800120 0.556048370
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922402080 0.428906290 0.585851560
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705337630 0.435736710 0.514341230
0.757940430 0.097847130 0.359697430
0.667993130 0.097855380 0.650776300
0.507396410 0.186302410 0.337791170
0.392486460 0.147644220 0.661902870
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.840611200 0.719119290 0.584931470
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886715300 0.979068940 0.593678050
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692715090 0.906523660 0.519145990
0.775356140 0.622372230 0.359647080
0.674491100 0.576711220 0.647720360
0.519321740 0.681792840 0.334086530
0.428922290 0.584426810 0.680163820
0.563356230 0.340871310 0.691175140
0.540985770 0.266250240 0.581487920
0.828705320 0.777850150 0.698647790
0.121896960 0.365553130 0.673039260
0.183057750 0.645894020 0.632331830
0.641297100 0.524181920 0.760378660
0.401647010 0.664410150 0.790326760
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
0.615801150 0.226176270 0.558847580
0.080364100 0.013808950 0.619111730
0.768546890 0.857136310 0.694901950
0.149315740 0.269059690 0.674952980
0.124265410 0.611628470 0.662748740
0.741001330 0.532557720 0.763185600
0.488298180 0.617847280 0.797933600
0.392936420 0.665187020 0.748681730
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
0.30167861 0.08719066 0.60835723
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34458268 0.34619096 0.53655926
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33707706 0.58878465 0.62001532
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34627595 0.83678689 0.53964016
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81386573 0.12214234 0.61679254
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83783709 0.35311671 0.53588407
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82082691 0.65679799 0.65009082
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84126495 0.85694756 0.54437425
0.96583280 0.38653473 0.65083524
0.54150461 0.21316524 0.64845427
0.57491454 0.50754861 0.69583977
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30122111 0.18625412 0.55196100
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35967734 0.43525391 0.59538231
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19778501 0.40690837 0.51355066
0.26646985 0.07059627 0.35616140
0.15036080 0.07124885 0.63694206
0.01314340 0.14503723 0.33599346
0.89550530 0.23135152 0.65851542
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38499419 0.68836772 0.56681176
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37561951 0.94420933 0.59122901
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18721843 0.86136765 0.51946365
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92423794 0.53760500 0.67943752
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78504390 0.20080012 0.55604837
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92240208 0.42890629 0.58585156
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70533763 0.43573671 0.51434123
0.75794043 0.09784713 0.35969743
0.66799313 0.09785538 0.65077630
0.50739641 0.18630241 0.33779117
0.39248646 0.14764422 0.66190287
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84061120 0.71911929 0.58493147
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88671530 0.97906894 0.59367805
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69271509 0.90652366 0.51914599
0.77535614 0.62237223 0.35964708
0.67449110 0.57671122 0.64772036
0.51932174 0.68179284 0.33408653
0.42892229 0.58442681 0.68016382
0.56335623 0.34087131 0.69117514
0.54098577 0.26625024 0.58148792
0.82870532 0.77785015 0.69864779
0.12189696 0.36555313 0.67303926
0.18305775 0.64589402 0.63233183
0.64129710 0.52418192 0.76037866
0.40164701 0.66441015 0.79032676
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
0.61580115 0.22617627 0.55884758
0.08036410 0.01380895 0.61911173
0.76854689 0.85713631 0.69490195
0.14931574 0.26905969 0.67495298
0.12426541 0.61162847 0.66274874
0.74100133 0.53255772 0.76318560
0.48829818 0.61784728 0.79793360
0.39293642 0.66518702 0.74868173
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.93965291 0.84961369 14.25239851
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35772390 3.37339550 12.57033864
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28458674 5.73730604 14.52552051
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37422367 8.15391923 12.64251698
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93056811 1.19019405 14.45001825
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16415271 3.44088222 12.55452051
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.99840008 6.40004979 15.23011970
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19755488 8.35037125 12.75342573
9.41138387 3.76651810 15.24755974
5.27659420 2.07715031 15.19177913
5.60215125 4.94571607 16.30191146
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93519489 1.81491975 12.93116568
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50481110 4.24125338 13.94842624
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92728043 3.96504537 12.03130053
2.59656749 0.68791265 8.34403531
1.46516375 0.69427159 14.92207476
0.12807350 1.41328918 7.87154726
8.72609020 2.25436324 15.42748853
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.75150659 6.70767534 13.27908453
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66015670 9.20067786 13.85112405
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82431629 8.39344202 12.16982816
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.00607024 5.23859515 15.91764480
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64971898 1.95666063 13.02692328
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98818104 4.17940014 13.72514288
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87303557 4.24595794 12.04982175
7.38561409 0.95345375 8.42687629
6.50913882 0.95353414 15.24617891
4.94423299 1.81539030 7.91366344
3.82451366 1.43869253 15.50684863
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.19118453 7.00732848 13.70358730
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64043763 9.54036105 13.90849938
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75003751 8.83345663 12.16238613
7.55531834 6.06459417 8.42569670
6.57245712 5.61965868 15.17458532
5.06043722 6.64360761 7.82687232
4.17955605 5.69484185 15.93466032
5.48952338 3.32155912 16.19263000
5.27153846 2.59442754 13.62291291
8.07516982 7.57962077 16.36769686
1.18780299 3.56206668 15.76774841
1.78377329 6.29379802 14.81406777
6.24900416 5.10779637 17.81390793
3.91377699 6.47422511 18.51552243
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
6.00056346 2.20393395 13.09250227
0.78309351 0.13455883 14.50435149
7.48896683 8.35221049 16.27994052
1.45498035 2.62180372 15.81258243
1.21088192 5.95990353 15.52666540
7.22055408 5.18941284 17.87966802
4.75813372 6.02050161 18.69373304
3.82889822 6.48179518 17.53987599
--------------------------------------------------------------------------------------------------------
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 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. 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 1354
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) : 0.4235475E+04 (-0.2386660E+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 = 45993.21268574
-Hartree energ DENC = -76097.28621360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10181131
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01998834
eigenvalues EBANDS = -1933.63283931
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.47534888 eV
energy without entropy = 4235.45536054 energy(sigma->0) = 4235.46868610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4665592E+04 (-0.4566363E+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 = 45993.21268574
-Hartree energ DENC = -76097.28621360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10181131
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02286037
eigenvalues EBANDS = -6599.22736002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.11629981 eV
energy without entropy = -430.13916017 energy(sigma->0) = -430.12391993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129325E+03 (-0.5107169E+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 = 45993.21268574
-Hartree energ DENC = -76097.28621360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10181131
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01221591
eigenvalues EBANDS = -7112.14920681
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.04879105 eV
energy without entropy = -943.06100696 energy(sigma->0) = -943.05286302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1224484E+02 (-0.1219946E+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 = 45993.21268574
-Hartree energ DENC = -76097.28621360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10181131
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01211789
eigenvalues EBANDS = -7124.39394507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.29362734 eV
energy without entropy = -955.30574522 energy(sigma->0) = -955.29766663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3969666E+00 (-0.3964495E+00)
number of electron 559.9999773 magnetization
augmentation part 51.8961238 magnetization
Broyden mixing:
rms(total) = 0.81261E+01 rms(broyden)= 0.81204E+01
rms(prec ) = 0.84377E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45993.21268574
-Hartree energ DENC = -76097.28621360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10181131
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01209730
eigenvalues EBANDS = -7124.79089104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.69059390 eV
energy without entropy = -955.70269119 energy(sigma->0) = -955.69462633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081293E+03 (-0.4707267E+02)
number of electron 559.9999817 magnetization
augmentation part 42.2551644 magnetization
Broyden mixing:
rms(total) = 0.37640E+01 rms(broyden)= 0.37617E+01
rms(prec ) = 0.37967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45993.21268574
-Hartree energ DENC = -77399.93271195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.05069684
PAW double counting = 45916.14443827 -45519.52381418
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5774.24139317
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.56133164 eV
energy without entropy = -847.57292747 energy(sigma->0) = -847.56519692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4632638E+00 (-0.1446561E+01)
number of electron 559.9999819 magnetization
augmentation part 41.5728974 magnetization
Broyden mixing:
rms(total) = 0.14613E+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= 1.2784
1.2784 1.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45993.21268574
-Hartree energ DENC = -77606.53958142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.20850999
PAW double counting = 65591.59402892 -65194.65374258
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5578.64873537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09806787 eV
energy without entropy = -847.10966373 energy(sigma->0) = -847.10193316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3321537E+00 (-0.9664702E-01)
number of electron 559.9999818 magnetization
augmentation part 41.7874274 magnetization
Broyden mixing:
rms(total) = 0.59367E+00 rms(broyden)= 0.59366E+00
rms(prec ) = 0.61088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
1.0861 1.0861 2.4984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45993.21268574
-Hartree energ DENC = -77701.53202754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.15341404
PAW double counting = 75617.86978706 -75220.98677106
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5487.21176923
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76591414 eV
energy without entropy = -846.77751000 energy(sigma->0) = -846.76977943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4423219E-01 (-0.4098517E-01)
number of electron 559.9999818 magnetization
augmentation part 41.7121547 magnetization
Broyden mixing:
rms(total) = 0.85691E-01 rms(broyden)= 0.85645E-01
rms(prec ) = 0.96112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
2.5208 1.0378 1.0378 1.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45993.21268574
-Hartree energ DENC = -77823.82373547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05483584
PAW double counting = 83459.43184247 -83063.13034681
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5370.19573056
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72168195 eV
energy without entropy = -846.73327781 energy(sigma->0) = -846.72554724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.7055872E-02 (-0.7488932E-02)
number of electron 559.9999819 magnetization
augmentation part 41.6684658 magnetization
Broyden mixing:
rms(total) = 0.60133E-01 rms(broyden)= 0.60104E-01
rms(prec ) = 0.68106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3791
2.5532 1.6509 1.0260 1.0260 0.6397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45993.21268574
-Hartree energ DENC = -77846.59205392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61544291
PAW double counting = 83032.77023882 -82636.43293974
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5348.03087849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72873782 eV
energy without entropy = -846.74033368 energy(sigma->0) = -846.73260311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1492564E-04 (-0.6713503E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6821910 magnetization
Broyden mixing:
rms(total) = 0.34717E-01 rms(broyden)= 0.34714E-01
rms(prec ) = 0.43286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.5104 2.2027 1.0345 1.0345 1.0112 1.0112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45993.21268574
-Hartree energ DENC = -77856.48600452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71146918
PAW double counting = 82828.63957264 -82432.22363383
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5338.31157895
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72872290 eV
energy without entropy = -846.74031876 energy(sigma->0) = -846.73258818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1368111E-02 (-0.7032366E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6825260 magnetization
Broyden mixing:
rms(total) = 0.12007E-01 rms(broyden)= 0.11995E-01
rms(prec ) = 0.21027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
2.9273 2.5224 1.1411 1.1411 0.8998 0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45993.21268574
-Hartree energ DENC = -77872.72208629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85133007
PAW double counting = 82508.20397080 -82111.72364974
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5322.28110844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73009101 eV
energy without entropy = -846.74168687 energy(sigma->0) = -846.73395629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.3486149E-02 (-0.4416297E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6877363 magnetization
Broyden mixing:
rms(total) = 0.13592E-01 rms(broyden)= 0.13587E-01
rms(prec ) = 0.17711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5003
3.1143 2.5434 1.1322 1.1322 1.1426 1.1426 0.8975 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45993.21268574
-Hartree energ DENC = -77885.01486962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92046132
PAW double counting = 82397.60631796 -82001.07518318
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5310.11175622
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73357716 eV
energy without entropy = -846.74517302 energy(sigma->0) = -846.73744244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4209196E-02 (-0.3039967E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6878865 magnetization
Broyden mixing:
rms(total) = 0.96202E-02 rms(broyden)= 0.96118E-02
rms(prec ) = 0.12433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5739
3.4289 2.4809 2.0210 1.1318 1.1318 0.9075 1.0390 1.0121 1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45993.21268574
-Hartree energ DENC = -77892.15896199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94449895
PAW double counting = 82443.59596487 -82047.06176831
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5302.99897246
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73778635 eV
energy without entropy = -846.74938221 energy(sigma->0) = -846.74165164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.4595872E-02 (-0.1126053E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6852259 magnetization
Broyden mixing:
rms(total) = 0.34564E-02 rms(broyden)= 0.34503E-02
rms(prec ) = 0.55034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6967
4.7160 2.7447 2.4987 1.0892 1.0892 1.0680 1.0680 0.9079 0.9079 0.8777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45993.21268574
-Hartree energ DENC = -77899.94888626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98094489
PAW double counting = 82534.65092175 -82138.12543706
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5295.24137813
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74238222 eV
energy without entropy = -846.75397808 energy(sigma->0) = -846.74624751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2537690E-02 (-0.4487072E-04)
number of electron 559.9999819 magnetization
augmentation part 41.6841876 magnetization
Broyden mixing:
rms(total) = 0.37746E-02 rms(broyden)= 0.37732E-02
rms(prec ) = 0.44569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7170
5.3077 2.8357 2.4719 1.0453 1.0453 1.2401 1.0150 1.0150 1.1121 0.9245
0.8741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45993.21268574
-Hartree energ DENC = -77904.50802794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98588593
PAW double counting = 82562.11637176 -82165.59483350
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.68576875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74491991 eV
energy without entropy = -846.75651578 energy(sigma->0) = -846.74878520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1079284E-02 (-0.2388533E-04)
number of electron 559.9999819 magnetization
augmentation part 41.6842154 magnetization
Broyden mixing:
rms(total) = 0.26314E-02 rms(broyden)= 0.26295E-02
rms(prec ) = 0.30927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6971
5.5986 2.8217 2.4612 1.3692 1.0171 1.0171 1.1590 1.1590 1.0458 1.0458
0.8351 0.8351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45993.21268574
-Hartree energ DENC = -77905.71914074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98036441
PAW double counting = 82546.03968617 -82149.51911842
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.46924322
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74599920 eV
energy without entropy = -846.75759506 energy(sigma->0) = -846.74986448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.6430861E-03 (-0.3163170E-05)
number of electron 559.9999819 magnetization
augmentation part 41.6845341 magnetization
Broyden mixing:
rms(total) = 0.14506E-02 rms(broyden)= 0.14503E-02
rms(prec ) = 0.18347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8448
6.7064 3.1337 2.4931 2.4931 0.9703 0.9703 1.1800 1.1800 0.8759 0.9639
0.9639 1.0256 1.0256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45993.21268574
-Hartree energ DENC = -77906.36003738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97729077
PAW double counting = 82535.39852415 -82138.87822573
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.82564669
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74664228 eV
energy without entropy = -846.75823815 energy(sigma->0) = -846.75050757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5959414E-03 (-0.4271854E-05)
number of electron 559.9999819 magnetization
augmentation part 41.6848717 magnetization
Broyden mixing:
rms(total) = 0.71152E-03 rms(broyden)= 0.71068E-03
rms(prec ) = 0.87424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8426
7.0569 3.3819 2.5891 2.4807 0.9854 0.9854 1.1776 1.1776 1.0233 1.0233
1.0944 1.0944 0.8632 0.8632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45993.21268574
-Hartree energ DENC = -77907.12143197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97451079
PAW double counting = 82527.99650266 -82131.47704765
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.06122464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74723822 eV
energy without entropy = -846.75883409 energy(sigma->0) = -846.75110351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.1056200E-03 (-0.3317438E-05)
number of electron 559.9999819 magnetization
augmentation part 41.6846340 magnetization
Broyden mixing:
rms(total) = 0.69084E-03 rms(broyden)= 0.68969E-03
rms(prec ) = 0.77410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8095
7.3209 3.5529 2.7994 2.4797 1.2248 1.2248 0.9793 0.9793 1.2170 0.9252
0.9252 1.0312 0.9707 0.8522 0.6603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45993.21268574
-Hartree energ DENC = -77907.29780412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97700846
PAW double counting = 82529.65277992 -82133.13342416
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.88735653
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74734384 eV
energy without entropy = -846.75893971 energy(sigma->0) = -846.75120913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4414245E-04 (-0.3212602E-06)
number of electron 559.9999819 magnetization
augmentation part 41.6847503 magnetization
Broyden mixing:
rms(total) = 0.58548E-03 rms(broyden)= 0.58544E-03
rms(prec ) = 0.63565E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8226
7.4143 3.7746 2.8138 2.4481 1.7662 0.9691 0.9691 1.1964 1.1964 0.9672
0.9672 1.0553 1.0553 0.8552 0.8569 0.8569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45993.21268574
-Hartree energ DENC = -77907.36122404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97712147
PAW double counting = 82528.72952683 -82132.20910844
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.82515639
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74738799 eV
energy without entropy = -846.75898385 energy(sigma->0) = -846.75125327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2351464E-04 (-0.2457822E-06)
number of electron 559.9999819 magnetization
augmentation part 41.6847892 magnetization
Broyden mixing:
rms(total) = 0.25267E-03 rms(broyden)= 0.25253E-03
rms(prec ) = 0.28840E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8836
7.6985 4.5745 2.9281 2.4952 2.2493 0.9814 0.9814 1.1546 1.1546 0.9693
0.9693 1.0975 1.0358 1.0358 1.0088 0.8433 0.8433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45993.21268574
-Hartree energ DENC = -77907.41337403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97765985
PAW double counting = 82531.20035462 -82134.67927841
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.77422612
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74741150 eV
energy without entropy = -846.75900736 energy(sigma->0) = -846.75127679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9315256E-05 (-0.1534342E-06)
number of electron 559.9999819 magnetization
augmentation part 41.6847892 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45993.21268574
-Hartree energ DENC = -77907.47247046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97846022
PAW double counting = 82531.79301030 -82135.27168852
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.71618495
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74742082 eV
energy without entropy = -846.75901668 energy(sigma->0) = -846.75128610
--------------------------------------------------------------------------------------------------------
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 -90.3390 2 -90.3165 3 -90.2420 4 -89.9559 5 -90.1138
6 -90.2303 7 -90.4543 8 -90.2113 9 -90.2594 10 -90.3193
11 -89.9281 12 -90.4861 13 -90.2177 14 -90.4038 15 -90.4760
16 -90.2993 17 -91.2340 18 -89.9693 19 -90.4157 20 -90.2022
21 -90.5126 22 -90.2650 23 -90.1904 24 -90.7258 25 -89.9482
26 -90.6062 27 -90.1960 28 -91.2479 29 -90.8494 30 -90.6298
31 -90.6397 32 -75.4398 33 -76.3586 34 -76.1649 35 -76.0483
36 -76.4532 37 -76.1553 38 -76.1569 39 -75.9675 40 -76.0662
41 -76.2626 42 -76.0758 43 -75.7747 44 -76.2175 45 -76.3673
46 -76.2206 47 -76.8206 48 -75.4683 49 -76.0190 50 -76.1166
51 -76.1916 52 -76.4206 53 -76.2376 54 -76.1724 55 -76.2292
56 -76.0540 57 -76.3466 58 -76.0554 59 -76.3822 60 -76.1441
61 -76.0952 62 -76.6051 63 -75.4684 64 -76.5310 65 -76.1468
66 -76.9880 67 -76.5047 68 -76.4518 69 -76.1318 70 -76.6508
71 -76.0776 72 -76.4108 73 -76.0620 74 -76.5814 75 -76.2938
76 -76.8144 77 -76.3078 78 -76.4003 79 -75.4933 80 -76.1352
81 -76.1019 82 -76.5924 83 -76.4868 84 -76.2692 85 -76.1749
86 -76.9987 87 -76.0533 88 -76.5982 89 -76.0441 90 -76.5428
91 -76.2010 92 -76.3239 93 -76.2086 94 -76.4468 95 -76.5325
96 -76.5544 97 -76.3737 98 -76.4083 99 -76.0611 100 -76.3836
101 -74.4979 102 -38.9273 103 -40.6604 104 -38.9630 105 -40.6136
106 -38.9404 107 -40.7071 108 -38.9682 109 -40.6862 110 -40.5072
111 -40.3868 112 -40.5949 113 -40.2889 114 -40.1414 115 -40.5857
116 -38.5662 117 -38.5320
E-fermi : -1.0906 XC(G=0): -6.1419 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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256 -3.1820 2.00000
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258 -3.1259 2.00000
259 -3.1066 2.00000
260 -3.0949 2.00000
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262 -3.0527 2.00000
263 -3.0351 2.00000
264 -3.0197 2.00000
265 -3.0024 2.00000
266 -2.9814 2.00000
267 -2.9615 2.00000
268 -2.8904 2.00000
269 -2.8597 2.00000
270 -2.8335 2.00000
271 -2.8234 2.00000
272 -2.7520 2.00000
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274 -2.6793 2.00000
275 -2.6656 2.00000
276 -2.5619 2.00000
277 -2.5078 2.00000
278 -2.5047 2.00000
279 -2.4278 2.00000
280 -1.2591 2.00009
281 2.4992 -0.00000
282 3.1300 -0.00000
283 3.6126 -0.00000
284 3.9940 -0.00000
285 4.3187 0.00000
286 4.4702 0.00000
287 4.5034 0.00000
288 4.5428 0.00000
289 4.5903 0.00000
290 4.8198 0.00000
291 4.8394 0.00000
292 5.0544 0.00000
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294 5.1794 0.00000
295 5.2278 0.00000
296 5.2792 0.00000
297 5.3165 0.00000
298 5.3877 0.00000
299 5.4483 0.00000
300 5.5024 0.00000
301 5.5979 0.00000
302 5.6136 0.00000
303 5.7073 0.00000
304 5.7348 0.00000
305 5.8477 0.00000
306 5.8859 0.00000
307 5.9348 0.00000
308 6.0077 0.00000
309 6.0651 0.00000
310 6.0953 0.00000
311 6.1904 0.00000
312 6.2131 0.00000
313 6.2249 0.00000
314 6.2341 0.00000
315 6.3112 0.00000
316 6.3325 0.00000
317 6.3604 0.00000
318 6.4133 0.00000
319 6.4258 0.00000
320 6.4846 0.00000
321 6.5132 0.00000
322 6.5535 0.00000
323 6.5860 0.00000
324 6.5926 0.00000
325 6.6140 0.00000
326 6.6493 0.00000
327 6.6562 0.00000
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331 6.7978 0.00000
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333 6.8541 0.00000
334 6.8729 0.00000
335 6.9045 0.00000
336 6.9228 0.00000
337 6.9525 0.00000
338 7.0048 0.00000
339 7.0404 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.214 26.812 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.812 37.419 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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-0.000 -0.001 -0.000 7.989 -0.000 -0.001 14.909 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.910
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.018 0.075 -0.081 -0.008 -0.033
-7.077 3.881 -0.117 -0.012 -0.041 0.047 0.005 0.019
0.199 -0.117 5.979 0.059 -0.120 -1.968 -0.015 0.046
0.018 -0.012 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 57584.41380 57531.55699-69122.94664 -73.82954 421.36553 -163.99144
Hartree 67511.29611 67217.13140-56820.83426 -0.39711 461.33091 -107.97166
E(xc) -2611.05075 -2609.63141 -2611.13084 0.63050 -0.11660 -0.47474
Local ************************118038.04603 83.36956 -902.92282 238.16674
n-local -800.35408 -794.86713 -781.80252 -10.66234 -5.32733 1.26713
augment 335.29854 332.10644 329.93599 0.66536 1.83633 1.97417
Kinetic 10529.61943 10478.96317 10443.65109 8.43186 28.11398 27.84372
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.3220744 -23.2454432 -41.4839672 8.2082955 4.2799955 -3.1860795
in kB -12.4760792 -16.7423360 -29.8784805 5.9119562 3.0826310 -2.2947471
external PRESSURE = -19.6989652 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.463E+01 0.111E+02 0.733E+02 -.414E+01 -.102E+02 -.733E+02 -.454E+00 -.751E+00 -.271E-01 -.504E-04 -.106E-03 -.282E-03
0.239E+01 0.781E+01 0.231E+03 -.255E+01 -.760E+01 -.231E+03 0.761E-01 -.262E+00 -.302E+00 0.841E-05 -.278E-04 0.173E-03
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0.169E+02 -.106E+01 -.773E+02 -.142E+02 0.231E+01 0.778E+02 -.279E+01 -.743E+00 -.110E+01 -.700E-04 0.422E-06 -.417E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.281E-04 0.734E-04 -.226E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.271E-05 -.694E-04 -.269E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.340E-04 -.365E-04 -.987E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.260E-04 -.427E-04 0.312E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.324E-04 0.824E-04 -.164E-03
-.332E+02 0.389E+02 -.272E+02 0.389E+02 -.419E+02 0.227E+02 -.573E+01 0.302E+01 0.441E+01 0.409E-04 -.620E-04 -.230E-04
0.454E+02 0.551E+02 -.965E+02 -.512E+02 -.598E+02 0.932E+02 0.582E+01 0.469E+01 0.330E+01 -.647E-05 -.958E-04 0.423E-04
0.463E+02 -.760E+02 -.146E+03 -.511E+02 0.826E+02 0.145E+03 0.488E+01 -.663E+01 0.476E+00 -.101E-03 -.407E-04 0.146E-03
-.244E+02 0.750E+02 -.163E+03 0.268E+02 -.829E+02 0.163E+03 -.241E+01 0.780E+01 -.495E+00 0.402E-04 0.278E-04 0.256E-03
0.379E+02 -.208E+01 -.193E+03 -.427E+02 -.660E+00 0.200E+03 0.502E+01 0.268E+01 -.601E+01 0.246E-04 0.571E-04 0.277E-03
-.915E+02 -.604E+01 -.156E+03 0.993E+02 0.684E+01 0.157E+03 -.808E+01 -.678E+00 -.831E+00 -.620E-04 0.509E-04 0.184E-03
-.523E+02 0.205E+02 -.141E+03 0.594E+02 -.241E+02 0.143E+03 -.710E+01 0.378E+01 -.179E+01 -.119E-03 0.479E-04 0.161E-03
0.297E+02 -.308E+02 -.695E+02 -.307E+02 0.310E+02 0.618E+02 0.978E+00 -.197E+00 0.801E+01 -.753E-04 0.735E-04 0.298E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.340E+02 0.100E+03 0.105E-11 0.341E-12 -.159E-11 0.138E+03 0.340E+02 -.100E+03 -.594E-03 0.136E-02 0.232E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.027098 0.082318 0.034146
3.63426 1.19171 7.19257 -0.077125 -0.055090 -0.091137
2.93965 0.84961 14.25240 -0.013999 -0.006196 -0.017917
0.97123 3.85722 3.50329 -0.011454 -0.027837 -0.040099
0.90298 3.70573 10.83359 -0.047668 0.510985 -0.565046
3.41744 3.59745 5.35298 -0.004433 0.009559 -0.095838
3.35772 3.37340 12.57034 0.047280 -0.056121 -0.107291
1.24822 6.13428 8.94548 -0.099516 -0.211614 0.203122
3.69168 6.06675 7.18110 -0.034525 0.005533 0.020642
3.28459 5.73731 14.52552 -0.030471 -0.018507 -0.099311
1.09875 8.71490 3.43082 -0.001971 -0.011958 -0.055323
0.85291 8.51974 10.85694 0.501311 -0.231216 0.009846
3.49687 8.47842 5.34982 -0.013002 -0.033986 -0.100777
3.37422 8.15392 12.64252 0.041145 0.027025 -0.080787
6.08082 1.67149 9.05690 0.017196 -0.046092 -0.229927
8.46497 0.94761 7.21716 0.068430 -0.029422 -0.129479
7.93057 1.19019 14.45002 -0.026072 0.013246 0.036231
5.80672 3.57953 3.47663 0.043361 -0.015866 -0.028902
5.83939 4.12208 10.79654 -0.295050 0.848059 -0.235328
8.24510 3.37049 5.37307 0.016779 0.060669 -0.100067
8.16415 3.44088 12.55452 0.039354 0.060182 -0.006737
6.15272 6.59847 9.01979 -0.061516 -0.085306 0.099226
8.52731 5.87548 7.14392 0.060121 0.014013 0.004861
7.99840 6.40005 15.23012 -0.064934 -0.011778 0.049702
5.87792 8.45681 3.45466 0.041693 -0.007160 -0.019334
5.74215 8.99612 10.84903 0.325953 -0.648942 0.553029
8.34349 8.26946 5.30158 -0.001040 0.011556 -0.123480
8.19755 8.35037 12.75343 0.031479 -0.044439 0.084200
9.41138 3.76652 15.24756 0.002249 0.110724 -0.041247
5.27659 2.07715 15.19178 0.120754 0.069117 0.031580
5.60215 4.94572 16.30191 0.255363 -0.126173 -0.160793
0.68906 0.15158 2.41805 -0.010483 -0.018768 0.025840
0.78567 0.28331 10.26951 -0.109573 -0.026027 -0.000653
2.92915 2.34931 6.28508 0.005312 0.003955 0.042379
2.93519 1.81492 12.93117 -0.055818 0.003777 -0.049205
1.49618 2.62137 2.51760 0.004530 0.039951 0.016184
1.51343 2.69829 9.71899 -0.028714 -0.155788 -0.058367
4.06631 4.77389 6.27283 0.021516 -0.067044 -0.001445
3.50481 4.24125 13.94843 -0.018491 0.066582 0.006937
4.52441 3.01355 4.30959 0.029086 -0.022193 0.019972
4.36128 3.65678 11.25752 -0.537782 -0.656145 1.273234
2.16173 4.24702 4.55125 -0.036447 0.020371 0.026933
1.92728 3.96505 12.03130 0.035965 0.007357 0.022044
2.59657 0.68791 8.34404 0.016315 -0.004658 -0.004874
1.46516 0.69427 14.92207 -0.079549 -0.008549 0.004307
0.12807 1.41329 7.87155 -0.028218 0.025780 -0.010963
8.72609 2.25436 15.42749 -0.004527 -0.037815 0.036724
0.48642 5.07362 2.56712 -0.004421 -0.018545 0.029726
0.68239 5.13945 10.10047 -0.273501 0.154917 -0.448865
2.99592 7.23511 6.28094 -0.014411 0.044778 0.000810
3.75151 6.70768 13.27908 0.105924 0.001639 0.025618
1.60715 7.43449 2.49554 0.003399 0.004021 0.027308
1.39514 7.58721 9.65202 -0.048061 0.130148 0.023700
4.10124 9.67208 6.28252 0.020259 -0.022805 0.031561
3.66016 9.20068 13.85112 0.018359 -0.018922 -0.013229
4.63566 7.89038 4.34491 0.010070 0.003009 0.039766
4.27747 8.48321 11.32740 0.098075 -0.125571 0.088510
2.26703 9.11407 4.49902 -0.013412 0.024488 0.040774
1.82432 8.39344 12.16983 0.029821 -0.123215 -0.009672
2.69151 5.62938 8.39388 0.058566 0.020344 -0.059008
0.27148 6.26216 7.65740 -0.008483 0.062088 -0.068814
9.00607 5.23860 15.91764 0.055234 0.036282 0.022168
5.42859 9.62889 2.44543 0.011554 -0.014171 0.019027
5.59987 0.78541 10.34024 0.075060 -0.058883 0.250933
7.95691 1.90265 6.00586 -0.026004 0.020040 0.048650
7.64972 1.95666 13.02692 0.010587 0.034499 -0.009394
6.33020 2.31104 2.53359 -0.014681 0.026255 0.014171
6.41125 3.16724 9.60722 0.083922 -0.053492 0.197796
8.55761 4.33848 6.64003 -0.011847 -0.084407 -0.024569
8.98818 4.17940 13.72514 0.049892 -0.039454 -0.008443
9.49345 3.21236 4.35201 0.046714 -0.032877 0.010070
9.21417 3.18482 11.40914 1.088871 -0.322387 -1.712849
6.97112 3.95283 4.55476 -0.038631 0.013000 0.022568
6.87304 4.24596 12.04982 0.025381 -0.000387 0.007093
7.38561 0.95345 8.42688 -0.091581 0.025749 0.089214
6.50914 0.95353 15.24618 -0.066964 -0.042144 -0.067808
4.94423 1.81539 7.91366 0.080231 0.016322 0.094969
3.82451 1.43869 15.50685 -0.021974 -0.012188 -0.066676
5.39188 4.76836 2.47371 -0.006948 -0.005622 -0.002228
5.71996 5.64559 10.25988 -0.194531 0.064781 -0.332930
8.04192 6.78240 5.88734 -0.032707 0.036838 0.012353
8.19118 7.00733 13.70359 0.149784 0.056800 -0.022309
6.37031 7.17392 2.51569 0.011639 0.020777 0.020066
6.31022 8.09821 9.62411 -0.001276 0.128423 -0.040298
8.65981 9.20799 6.59356 0.012546 -0.019852 0.030563
8.64044 9.54036 13.90850 0.049659 -0.031552 -0.035259
9.59077 8.13619 4.28109 0.058489 -0.028175 0.027605
9.11864 8.07752 11.38299 -0.657253 0.466365 1.592837
7.07350 8.86620 4.48648 -0.048097 0.038773 0.008043
6.75004 8.83346 12.16239 -0.011889 0.020678 -0.014433
7.55532 6.06459 8.42570 -0.023221 -0.006444 0.004598
6.57246 5.61966 15.17459 0.002804 -0.180154 -0.160970
5.06044 6.64361 7.82687 0.012924 0.022316 -0.036971
4.17956 5.69484 15.93466 -0.162274 0.063516 -0.112100
5.48952 3.32156 16.19263 0.181830 -0.013632 -0.148314
5.27154 2.59443 13.62291 -0.009681 -0.166533 -0.028649
8.07517 7.57962 16.36770 -0.042336 -0.057100 -0.112551
1.18780 3.56207 15.76775 0.037073 0.003277 -0.014210
1.78377 6.29380 14.81407 -0.018450 0.090813 0.153441
6.24900 5.10780 17.81391 -0.270444 0.379267 -0.131797
3.91378 6.47423 18.51552 -0.335672 0.279411 0.366169
0.99677 1.09538 2.51430 0.003558 -0.015840 -0.014794
1.93781 2.90544 1.70088 0.007777 -0.015806 -0.007001
0.92650 5.96792 2.56807 0.010445 0.010815 -0.012930
2.03831 7.68318 1.66149 0.000762 -0.016518 0.001518
5.76374 0.82128 2.53251 0.003606 -0.014978 -0.029440
6.70644 2.57656 1.67841 0.000277 -0.012112 0.000130
5.76637 5.69054 2.53888 0.013940 0.017984 -0.013085
6.75992 7.42664 1.66255 0.004046 -0.020198 0.001544
6.00056 2.20393 13.09250 0.011483 -0.032131 -0.085844
0.78309 0.13456 14.50435 -0.058478 -0.033852 -0.013277
7.48897 8.35221 16.27994 0.057428 -0.090834 -0.000877
1.45498 2.62180 15.81258 0.034793 -0.048906 0.007089
1.21088 5.95990 15.52667 0.192799 -0.065263 0.151979
7.22055 5.18941 17.87967 -0.272019 0.119768 -0.051342
4.75813 6.02050 18.69373 0.002246 0.092424 -0.036380
3.82890 6.48180 17.53988 -0.012492 -0.011728 0.338139
-----------------------------------------------------------------------------------
total drift: 0.030055 0.091778 0.007479
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.7474208173 eV
energy without entropy= -846.7590166790 energy(sigma->0) = -846.75128610
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.991 0.507 2.130
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.149
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.471 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.959 0.486 2.064
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.621 0.977 0.508 2.105
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.954 0.478 2.053
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 0.557 2.225
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 2.032
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 0.959 0.476 2.059
30 0.630 0.983 0.499 2.111
31 0.621 0.961 0.483 2.066
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 4.233
39 1.236 3.003 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.973 0.010 4.222
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 2.985 0.005 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 2.991 0.007 4.239
56 1.235 2.991 0.006 4.231
57 1.233 2.996 0.005 4.234
58 1.234 2.992 0.005 4.231
59 1.233 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 2.948 0.006 4.195
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 2.992 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 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.245 2.971 0.008 4.224
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 2.961 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 2.988 0.006 4.234
93 1.231 3.007 0.005 4.242
94 1.236 2.971 0.006 4.212
95 1.234 2.997 0.005 4.236
96 1.246 2.984 0.010 4.240
97 1.243 2.952 0.011 4.206
98 1.246 2.959 0.011 4.216
99 1.240 2.968 0.010 4.219
100 1.239 2.960 0.010 4.209
101 1.247 2.943 0.015 4.205
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.151 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.149 0.006 0.000 0.155
116 0.155 0.006 0.000 0.161
117 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.12 239.34 16.12 363.57
total amount of memory used by VASP MPI-rank0 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. 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): 1008.101
User time (sec): 849.242
System time (sec): 158.859
Elapsed time (sec): 1009.164
Maximum memory used (kb): 943360.
Average memory used (kb): N/A
Minor page faults: 300508
Major page faults: 0
Voluntary context switches: 22349