iterations/neb0_image03_iter1_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 2025.06.30 19:26:22
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.346 0.536- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.325 0.591 0.616- 39 1.62 99 1.63 51 1.64 94 1.64
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 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 0.816 0.655 0.651- 92 1.62 97 1.64 82 1.66 62 1.67
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 0.855 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.217 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.585 0.505 0.702- 100 1.47 95 1.59 92 1.61 94 2.02
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.300 0.187 0.552- 3 1.64 7 1.65
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.359 0.437 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.513- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.152 0.069 0.638- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.658- 17 1.65 29 1.67
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.378 0.688 0.564- 14 1.62 10 1.64
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.62 14 1.63
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.186 0.863 0.519- 14 1.63 12 1.63
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.920 0.537 0.679- 29 1.66 24 1.67
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.200 0.556- 21 1.64 17 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.923 0.427 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 0.435 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.651- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.394 0.152 0.662- 30 1.62 3 1.65
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 0.838 0.717 0.585- 28 1.65 24 1.66
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.71
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.906 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.669 0.579 0.651- 31 1.61 24 1.62
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.408 0.598 0.677- 10 1.64 31 2.02
95 0.570 0.344 0.692- 31 1.59 30 1.61
96 0.540 0.265 0.582- 110 0.98 30 1.65
97 0.828 0.778 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.169 0.644 0.628- 114 0.97 10 1.63
100 0.650 0.519 0.758- 115 0.89 31 1.47
101 0.404 0.666 0.793- 116 0.83
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.615 0.226 0.559- 96 0.98
111 0.082 0.013 0.619- 45 0.98
112 0.767 0.856 0.694- 97 0.97
113 0.149 0.271 0.676- 98 0.98
114 0.125 0.611 0.663- 99 0.97
115 0.735 0.529 0.771- 100 0.89
116 0.472 0.626 0.806- 101 0.83
117 0.337 0.702 0.744-
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
0.303111810 0.088179510 0.608845080
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344616670 0.345755680 0.536304970
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.325013800 0.591275420 0.616296510
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.345175580 0.839249500 0.539021770
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814137320 0.121120260 0.616732490
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837995710 0.352644540 0.535969610
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.816362830 0.655204380 0.650631830
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840805860 0.855107480 0.544670280
0.964683160 0.386307730 0.651182350
0.544148460 0.217189860 0.649279480
0.584568970 0.504989990 0.701745470
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.299711130 0.186587930 0.552186040
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358613040 0.436982050 0.594759360
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.198074520 0.406991000 0.513340760
0.266469850 0.070596270 0.356161400
0.152158970 0.069456340 0.637661110
0.013143400 0.145037230 0.335993460
0.897383260 0.229109820 0.658367010
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.378414210 0.687920700 0.563659610
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.376532040 0.944620400 0.591322900
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186383700 0.863386740 0.519481890
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.920229670 0.536643330 0.678892580
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784749340 0.200444750 0.556115020
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.923236160 0.427308580 0.585924410
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705390450 0.435217560 0.514413920
0.757940430 0.097847130 0.359697430
0.667712560 0.098634180 0.650675690
0.507396410 0.186302410 0.337791170
0.393983090 0.151780230 0.661915550
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.837909030 0.717376820 0.585405280
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886732150 0.977637610 0.593616040
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692710330 0.906031330 0.519108270
0.775356140 0.622372230 0.359647080
0.668802790 0.578559610 0.651405230
0.519321740 0.681792840 0.334086530
0.408265270 0.597842680 0.677223350
0.570452830 0.343973090 0.692276890
0.540352390 0.265095430 0.581797630
0.827903410 0.777557460 0.698303480
0.120856460 0.366719960 0.673872380
0.168571710 0.643726640 0.628167630
0.649764750 0.519091220 0.758166860
0.403612610 0.665890380 0.792798050
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
0.614692390 0.225564280 0.558778480
0.081963220 0.012722940 0.619439170
0.766929980 0.855892580 0.694360010
0.149449990 0.270548440 0.675761420
0.124935280 0.611011280 0.662912980
0.735223790 0.529061590 0.770776780
0.471905160 0.626439570 0.805672870
0.337042340 0.701676200 0.743779410
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
0.30311181 0.08817951 0.60884508
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34461667 0.34575568 0.53630497
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.32501380 0.59127542 0.61629651
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34517558 0.83924950 0.53902177
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81413732 0.12112026 0.61673249
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83799571 0.35264454 0.53596961
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81636283 0.65520438 0.65063183
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84080586 0.85510748 0.54467028
0.96468316 0.38630773 0.65118235
0.54414846 0.21718986 0.64927948
0.58456897 0.50498999 0.70174547
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29971113 0.18658793 0.55218604
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35861304 0.43698205 0.59475936
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19807452 0.40699100 0.51334076
0.26646985 0.07059627 0.35616140
0.15215897 0.06945634 0.63766111
0.01314340 0.14503723 0.33599346
0.89738326 0.22910982 0.65836701
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37841421 0.68792070 0.56365961
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37653204 0.94462040 0.59132290
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18638370 0.86338674 0.51948189
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92022967 0.53664333 0.67889258
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78474934 0.20044475 0.55611502
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92323616 0.42730858 0.58592441
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70539045 0.43521756 0.51441392
0.75794043 0.09784713 0.35969743
0.66771256 0.09863418 0.65067569
0.50739641 0.18630241 0.33779117
0.39398309 0.15178023 0.66191555
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83790903 0.71737682 0.58540528
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88673215 0.97763761 0.59361604
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69271033 0.90603133 0.51910827
0.77535614 0.62237223 0.35964708
0.66880279 0.57855961 0.65140523
0.51932174 0.68179284 0.33408653
0.40826527 0.59784268 0.67722335
0.57045283 0.34397309 0.69227689
0.54035239 0.26509543 0.58179763
0.82790341 0.77755746 0.69830348
0.12085646 0.36671996 0.67387238
0.16857171 0.64372664 0.62816763
0.64976475 0.51909122 0.75816686
0.40361261 0.66589038 0.79279805
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
0.61469239 0.22556428 0.55877848
0.08196322 0.01272294 0.61943917
0.76692998 0.85589258 0.69436001
0.14944999 0.27054844 0.67576142
0.12493528 0.61101128 0.66291298
0.73522379 0.52906159 0.77077678
0.47190516 0.62643957 0.80567287
0.33704234 0.70167620 0.74377941
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.95361847 0.85924936 14.26382770
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35805511 3.36915399 12.56438122
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.16703847 5.76157690 14.43839742
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36350131 8.17791569 12.62802954
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93321457 1.18023457 14.44861142
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16569836 3.43628124 12.55652451
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.95490065 6.38452114 15.24279431
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19308136 8.33244092 12.76036103
9.40018141 3.76430614 15.25569172
5.30235672 2.11636750 15.21111189
5.69622711 4.92078406 16.44026831
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92048116 1.81817250 12.93643785
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49444022 4.25809293 13.93383196
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.93010151 3.96585054 12.02638306
2.59656749 0.68791265 8.34403531
1.48268569 0.67680480 14.93892043
0.12807350 1.41328918 7.87154726
8.74438965 2.23251940 15.42401163
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.68738915 6.70331944 13.20523697
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66904869 9.20468346 13.85332368
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81618242 8.41311668 12.17025548
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.96701238 5.22922433 15.90487812
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64684869 1.95319779 13.02848473
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.99630858 4.16383154 13.72684958
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87355027 4.24089917 12.05152471
7.38561409 0.95345375 8.42687629
6.50640485 0.96112301 15.24382185
4.94423299 1.81539030 7.91366344
3.83909730 1.47899513 15.50714569
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.16485372 6.99034929 13.71468757
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64060182 9.52641372 13.90704663
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74999112 8.82865921 12.16150243
7.55531834 6.06459417 8.42569670
6.51702840 5.63766998 15.26091328
5.06043722 6.64360761 7.82687232
3.97826744 5.82557038 15.86577193
5.55867492 3.35178386 16.21844145
5.26536660 2.58317470 13.63016870
8.06735576 7.57676871 16.35963047
1.17766402 3.57343664 15.78726648
1.64261669 6.27267837 14.71651022
6.33151565 5.05819096 17.76209058
3.93293043 6.48864895 18.57341902
0.99676949 1.09538308 2.51430055
1.93780809 2.90544392 1.70087768
0.92649540 5.96792467 2.56806614
2.03831052 7.68318292 1.66148755
5.76373692 0.82128296 2.53251112
6.70643616 2.57655665 1.67840749
5.76637091 5.69054207 2.53888369
6.75991990 7.42663661 1.66255421
5.98975935 2.19797052 13.09088342
0.79867584 0.12397640 14.51202265
7.47321114 8.34009119 16.26724412
1.45628853 2.63631057 15.83152230
1.21740935 5.95388944 15.53051316
7.16425588 5.15534543 18.05751175
4.59839489 6.10422763 18.87504618
3.28424841 6.83735743 17.42502601
--------------------------------------------------------------------------------------------------------
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 426154. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12088. 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 1353
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) : 0.4234486E+04 (-0.2386865E+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 = 45930.76625496
-Hartree energ DENC = -76027.11976687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.69675513
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01760153
eigenvalues EBANDS = -1941.93480826
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.48595289 eV
energy without entropy = 4234.46835136 energy(sigma->0) = 4234.48008571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4661242E+04 (-0.4563285E+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 = 45930.76625496
-Hartree energ DENC = -76027.11976687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.69675513
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01726001
eigenvalues EBANDS = -6603.17668953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.75626989 eV
energy without entropy = -426.77352990 energy(sigma->0) = -426.76202323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5131068E+03 (-0.5108035E+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 = 45930.76625496
-Hartree energ DENC = -76027.11976687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.69675513
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02899312
eigenvalues EBANDS = -7116.29517721
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.86302446 eV
energy without entropy = -939.89201759 energy(sigma->0) = -939.87268884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225236E+02 (-0.1220626E+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 = 45930.76625496
-Hartree energ DENC = -76027.11976687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.69675513
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02873164
eigenvalues EBANDS = -7128.54727853
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.11538727 eV
energy without entropy = -952.14411891 energy(sigma->0) = -952.12496448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4038568E+00 (-0.4033539E+00)
number of electron 559.9999698 magnetization
augmentation part 52.0026630 magnetization
Broyden mixing:
rms(total) = 0.81806E+01 rms(broyden)= 0.81750E+01
rms(prec ) = 0.84954E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.76625496
-Hartree energ DENC = -76027.11976687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.69675513
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02852257
eigenvalues EBANDS = -7128.95092630
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.51924411 eV
energy without entropy = -952.54776668 energy(sigma->0) = -952.52875163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1099294E+03 (-0.4761907E+02)
number of electron 559.9999751 magnetization
augmentation part 42.2962250 magnetization
Broyden mixing:
rms(total) = 0.37894E+01 rms(broyden)= 0.37870E+01
rms(prec ) = 0.38226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
1.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.76625496
-Hartree energ DENC = -77346.39717396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.11198482
PAW double counting = 46044.88804125 -45648.51276913
entropy T*S EENTRO = 0.01336358
eigenvalues EBANDS = -5760.17668428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.58981177 eV
energy without entropy = -842.60317535 energy(sigma->0) = -842.59426630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.5872841E+00 (-0.1465012E+01)
number of electron 559.9999753 magnetization
augmentation part 41.6284515 magnetization
Broyden mixing:
rms(total) = 0.14689E+01 rms(broyden)= 0.14687E+01
rms(prec ) = 0.14975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
1.2756 1.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.76625496
-Hartree energ DENC = -77557.29683404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.11787011
PAW double counting = 65827.43453569 -65430.78627796
entropy T*S EENTRO = 0.01290205
eigenvalues EBANDS = -5559.96814946
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.00252766 eV
energy without entropy = -842.01542971 energy(sigma->0) = -842.00682834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3704043E+00 (-0.9704672E-01)
number of electron 559.9999752 magnetization
augmentation part 41.8239974 magnetization
Broyden mixing:
rms(total) = 0.60082E+00 rms(broyden)= 0.60080E+00
rms(prec ) = 0.61864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5598
1.0862 1.0862 2.5071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.76625496
-Hartree energ DENC = -77659.34922295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.11308350
PAW double counting = 75961.55389931 -75565.03389455
entropy T*S EENTRO = 0.01321279
eigenvalues EBANDS = -5461.41262744
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.63212339 eV
energy without entropy = -841.64533618 energy(sigma->0) = -841.63652765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.5827594E-01 (-0.4464082E-01)
number of electron 559.9999752 magnetization
augmentation part 41.7569504 magnetization
Broyden mixing:
rms(total) = 0.90317E-01 rms(broyden)= 0.90272E-01
rms(prec ) = 0.10181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
2.5168 1.3346 1.0287 1.0287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.76625496
-Hartree energ DENC = -77787.89135190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95576207
PAW double counting = 83935.50874362 -83539.56264995
entropy T*S EENTRO = 0.01300696
eigenvalues EBANDS = -5338.08078420
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.57384745 eV
energy without entropy = -841.58685440 energy(sigma->0) = -841.57818310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3450663E-02 (-0.7506297E-02)
number of electron 559.9999752 magnetization
augmentation part 41.7182309 magnetization
Broyden mixing:
rms(total) = 0.61041E-01 rms(broyden)= 0.61011E-01
rms(prec ) = 0.70601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
2.5457 1.6478 1.0261 1.0261 0.6836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.76625496
-Hartree energ DENC = -77810.72474955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45354615
PAW double counting = 83484.99348740 -83089.01365131
entropy T*S EENTRO = 0.01315526
eigenvalues EBANDS = -5315.78251201
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.57729811 eV
energy without entropy = -841.59045337 energy(sigma->0) = -841.58168320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.2022619E-02 (-0.9025858E-03)
number of electron 559.9999752 magnetization
augmentation part 41.7272027 magnetization
Broyden mixing:
rms(total) = 0.32612E-01 rms(broyden)= 0.32607E-01
rms(prec ) = 0.42946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4581
2.5226 2.2374 1.0128 1.0128 0.9816 0.9816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.76625496
-Hartree energ DENC = -77824.49438830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60668185
PAW double counting = 83253.27067553 -82857.20391975
entropy T*S EENTRO = 0.01322606
eigenvalues EBANDS = -5302.25097682
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.57527549 eV
energy without entropy = -841.58850155 energy(sigma->0) = -841.57968418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.6960907E-03 (-0.6366217E-03)
number of electron 559.9999752 magnetization
augmentation part 41.7275933 magnetization
Broyden mixing:
rms(total) = 0.12308E-01 rms(broyden)= 0.12298E-01
rms(prec ) = 0.22849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5280
3.0447 2.5176 1.1655 1.1655 0.8945 0.9543 0.9543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.76625496
-Hartree energ DENC = -77842.25929548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75357628
PAW double counting = 82963.78268302 -82567.64791611
entropy T*S EENTRO = 0.01333541
eigenvalues EBANDS = -5284.70038848
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.57457940 eV
energy without entropy = -841.58791481 energy(sigma->0) = -841.57902454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2642536E-02 (-0.5681200E-03)
number of electron 559.9999752 magnetization
augmentation part 41.7319167 magnetization
Broyden mixing:
rms(total) = 0.13092E-01 rms(broyden)= 0.13084E-01
rms(prec ) = 0.17551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5251
3.0960 2.5467 1.3839 1.1516 1.1516 1.0892 0.8909 0.8909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.76625496
-Hartree energ DENC = -77859.08512126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84806072
PAW double counting = 82850.59984231 -82454.41208852
entropy T*S EENTRO = 0.01345995
eigenvalues EBANDS = -5268.02480109
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.57722194 eV
energy without entropy = -841.59068189 energy(sigma->0) = -841.58170859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4477805E-02 (-0.3798223E-03)
number of electron 559.9999752 magnetization
augmentation part 41.7307039 magnetization
Broyden mixing:
rms(total) = 0.85468E-02 rms(broyden)= 0.85345E-02
rms(prec ) = 0.11557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
3.2553 2.5455 1.5585 1.0780 1.0780 1.0651 0.8840 0.8840 0.8154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.76625496
-Hartree energ DENC = -77867.66499128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87158860
PAW double counting = 82926.75462752 -82530.57810608
entropy T*S EENTRO = 0.01350479
eigenvalues EBANDS = -5259.46174925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.58169974 eV
energy without entropy = -841.59520453 energy(sigma->0) = -841.58620134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2253004E-02 (-0.4536403E-04)
number of electron 559.9999752 magnetization
augmentation part 41.7298406 magnetization
Broyden mixing:
rms(total) = 0.53424E-02 rms(broyden)= 0.53402E-02
rms(prec ) = 0.78169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6594
4.3713 2.7432 2.3910 1.1129 1.1129 1.0828 1.0828 0.9702 0.8638 0.8638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.76625496
-Hartree energ DENC = -77872.19266799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89015107
PAW double counting = 82947.06786835 -82550.89217163
entropy T*S EENTRO = 0.01355198
eigenvalues EBANDS = -5254.95411047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.58395275 eV
energy without entropy = -841.59750472 energy(sigma->0) = -841.58847007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3930862E-02 (-0.7940400E-04)
number of electron 559.9999752 magnetization
augmentation part 41.7284475 magnetization
Broyden mixing:
rms(total) = 0.33332E-02 rms(broyden)= 0.33291E-02
rms(prec ) = 0.42571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7037
5.4275 2.8070 2.4925 1.0574 1.0574 1.1378 1.1378 0.9875 0.9875 0.8241
0.8241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.76625496
-Hartree energ DENC = -77879.56818885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90623310
PAW double counting = 83001.95655485 -82605.78757760
entropy T*S EENTRO = 0.01359142
eigenvalues EBANDS = -5247.59192249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.58788361 eV
energy without entropy = -841.60147503 energy(sigma->0) = -841.59241408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1078573E-02 (-0.1504475E-04)
number of electron 559.9999752 magnetization
augmentation part 41.7283553 magnetization
Broyden mixing:
rms(total) = 0.26705E-02 rms(broyden)= 0.26694E-02
rms(prec ) = 0.32589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6965
5.7690 2.8283 2.4747 1.5253 1.1578 1.1578 1.0042 1.0042 1.0217 0.9299
0.7424 0.7424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.76625496
-Hartree energ DENC = -77881.20324694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90736814
PAW double counting = 83005.75948534 -82609.59136257
entropy T*S EENTRO = 0.01360305
eigenvalues EBANDS = -5245.95823516
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.58896218 eV
energy without entropy = -841.60256523 energy(sigma->0) = -841.59349653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.1004782E-02 (-0.6906457E-05)
number of electron 559.9999752 magnetization
augmentation part 41.7287671 magnetization
Broyden mixing:
rms(total) = 0.17262E-02 rms(broyden)= 0.17254E-02
rms(prec ) = 0.21348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7577
6.2265 2.9972 2.5021 2.2167 1.0076 1.0076 1.1386 1.1386 1.0424 1.0424
0.8532 0.8532 0.8246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.76625496
-Hartree energ DENC = -77881.90265141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90183274
PAW double counting = 82988.90829955 -82592.73903399
entropy T*S EENTRO = 0.01360332
eigenvalues EBANDS = -5245.25544312
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.58996696 eV
energy without entropy = -841.60357028 energy(sigma->0) = -841.59450140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.6759652E-03 (-0.3176673E-05)
number of electron 559.9999752 magnetization
augmentation part 41.7289380 magnetization
Broyden mixing:
rms(total) = 0.95603E-03 rms(broyden)= 0.95559E-03
rms(prec ) = 0.11551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8550
7.3019 3.5027 2.6306 2.4689 1.0729 1.0729 1.1166 1.1166 1.1379 1.1379
0.8929 0.8929 0.8128 0.8128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.76625496
-Hartree energ DENC = -77882.58731961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89995385
PAW double counting = 82983.10605174 -82586.93670566
entropy T*S EENTRO = 0.01360674
eigenvalues EBANDS = -5244.56965593
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.59064293 eV
energy without entropy = -841.60424966 energy(sigma->0) = -841.59517851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2778
total energy-change (2. order) :-0.2125345E-03 (-0.4473230E-05)
number of electron 559.9999752 magnetization
augmentation part 41.7289410 magnetization
Broyden mixing:
rms(total) = 0.66853E-03 rms(broyden)= 0.66699E-03
rms(prec ) = 0.74787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8096
7.4147 3.6762 2.6851 2.4770 1.0495 1.0495 1.1792 1.1792 1.1141 1.1141
0.8623 0.8770 0.8770 0.7947 0.7947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.76625496
-Hartree energ DENC = -77882.89355987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90082041
PAW double counting = 82982.28840280 -82586.11889546
entropy T*S EENTRO = 0.01361027
eigenvalues EBANDS = -5244.26465956
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.59085546 eV
energy without entropy = -841.60446573 energy(sigma->0) = -841.59539222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4003110E-04 (-0.8585034E-06)
number of electron 559.9999752 magnetization
augmentation part 41.7288695 magnetization
Broyden mixing:
rms(total) = 0.52300E-03 rms(broyden)= 0.52283E-03
rms(prec ) = 0.57140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8009
7.5426 3.7680 2.7786 2.4506 1.5261 1.1936 1.1936 0.9943 0.9943 1.0232
1.0232 0.9224 0.9224 0.8507 0.8507 0.7793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.76625496
-Hartree energ DENC = -77882.92827911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90191595
PAW double counting = 82982.89121027 -82586.72125522
entropy T*S EENTRO = 0.01361140
eigenvalues EBANDS = -5244.23152474
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.59089549 eV
energy without entropy = -841.60450689 energy(sigma->0) = -841.59543263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2001326E-04 (-0.2118522E-06)
number of electron 559.9999752 magnetization
augmentation part 41.7289035 magnetization
Broyden mixing:
rms(total) = 0.37381E-03 rms(broyden)= 0.37377E-03
rms(prec ) = 0.40886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8702
7.8192 4.5204 2.9031 2.4453 2.1437 0.9943 0.9943 1.0712 1.0712 1.1132
1.1132 1.0836 1.0836 0.8908 0.8908 0.8280 0.8280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.76625496
-Hartree energ DENC = -77882.95269449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90232371
PAW double counting = 82983.81856135 -82587.64815908
entropy T*S EENTRO = 0.01361279
eigenvalues EBANDS = -5244.20798574
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.59091551 eV
energy without entropy = -841.60452830 energy(sigma->0) = -841.59545311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1466876E-04 (-0.2232916E-06)
number of electron 559.9999752 magnetization
augmentation part 41.7288901 magnetization
Broyden mixing:
rms(total) = 0.17022E-03 rms(broyden)= 0.17007E-03
rms(prec ) = 0.19111E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8556
7.8598 4.6691 2.8380 2.5598 2.2147 1.4895 1.0381 1.0381 1.1448 1.1448
1.0757 1.0757 0.9426 0.9426 0.9501 0.8118 0.8118 0.7945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.76625496
-Hartree energ DENC = -77882.98631795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90308335
PAW double counting = 82984.66769493 -82588.49705039
entropy T*S EENTRO = 0.01361408
eigenvalues EBANDS = -5244.17538014
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.59093018 eV
energy without entropy = -841.60454426 energy(sigma->0) = -841.59546820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2753986E-05 (-0.4914786E-07)
number of electron 559.9999752 magnetization
augmentation part 41.7288901 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.76625496
-Hartree energ DENC = -77883.01467751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90338087
PAW double counting = 82984.78009377 -82588.60959037
entropy T*S EENTRO = 0.01361486
eigenvalues EBANDS = -5244.14718051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.59093293 eV
energy without entropy = -841.60454779 energy(sigma->0) = -841.59547122
--------------------------------------------------------------------------------------------------------
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 -90.2376 2 -90.2544 3 -90.1704 4 -89.9507 5 -89.9780
6 -90.1968 7 -90.2376 8 -90.1190 9 -90.1966 10 -89.5654
11 -89.9229 12 -90.3434 13 -90.1839 14 -90.1503 15 -90.3912
16 -90.2355 17 -91.1686 18 -89.9664 19 -90.3155 20 -90.1685
21 -90.4040 22 -90.1776 23 -90.1289 24 -90.6531 25 -89.9442
26 -90.4962 27 -90.1627 28 -91.1596 29 -90.7768 30 -90.7217
31 -90.8866 32 -75.4476 33 -76.2280 34 -76.1163 35 -75.9182
36 -76.4633 37 -76.0429 38 -76.1090 39 -75.5755 40 -76.0483
41 -76.1444 42 -76.0553 43 -75.6083 44 -76.1373 45 -76.2642
46 -76.1400 47 -76.7613 48 -75.4761 49 -75.9038 50 -76.0679
51 -75.8905 52 -76.4298 53 -76.1387 54 -76.1245 55 -76.1052
56 -76.0352 57 -76.2245 58 -76.0349 59 -76.2464 60 -76.0625
61 -76.0215 62 -76.5560 63 -75.4774 64 -76.4361 65 -76.1001
66 -76.8855 67 -76.5181 68 -76.3561 69 -76.0812 70 -76.5459
71 -76.0586 72 -76.2912 73 -76.0427 74 -76.4775 75 -76.2162
76 -76.7779 77 -76.2358 78 -76.3418 79 -75.5048 80 -76.0354
81 -76.0569 82 -76.5017 83 -76.4998 84 -76.1692 85 -76.1237
86 -76.9055 87 -76.0346 88 -76.4584 89 -76.0247 90 -76.4081
91 -76.1238 92 -76.3752 93 -76.1354 94 -75.1098 95 -76.8951
96 -76.4945 97 -76.3143 98 -76.3093 99 -75.8157 100 -77.4117
101 -74.2316 102 -38.9361 103 -40.6780 104 -38.9716 105 -40.6298
106 -38.9509 107 -40.7299 108 -38.9807 109 -40.7081 110 -40.4433
111 -40.2758 112 -40.5742 113 -40.2024 114 -40.0103 115 -42.8415
116 -42.0452 117 -37.8901
E-fermi : -0.7879 XC(G=0): -6.1529 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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261 -3.0060 2.00000
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264 -2.9429 2.00000
265 -2.9316 2.00000
266 -2.8317 2.00000
267 -2.8017 2.00000
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270 -2.7078 2.00000
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272 -2.6162 2.00000
273 -2.5634 2.00000
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275 -2.4332 2.00000
276 -2.4223 2.00000
277 -2.3827 2.00000
278 -2.2214 2.00000
279 -1.2418 2.00609
280 -0.9536 1.99401
281 2.4444 -0.00000
282 3.0910 -0.00000
283 3.1332 -0.00000
284 3.5918 -0.00000
285 3.7968 -0.00000
286 4.3571 -0.00000
287 4.4336 -0.00000
288 4.4565 -0.00000
289 4.5322 -0.00000
290 4.6057 0.00000
291 4.6768 0.00000
292 4.8759 0.00000
293 5.0112 0.00000
294 5.1540 0.00000
295 5.2228 0.00000
296 5.2636 0.00000
297 5.3322 0.00000
298 5.3714 0.00000
299 5.4353 0.00000
300 5.4543 0.00000
301 5.5080 0.00000
302 5.5551 0.00000
303 5.7020 0.00000
304 5.7753 0.00000
305 5.8158 0.00000
306 5.8703 0.00000
307 5.9364 0.00000
308 5.9477 0.00000
309 6.0530 0.00000
310 6.1033 0.00000
311 6.2008 0.00000
312 6.2414 0.00000
313 6.2510 0.00000
314 6.2816 0.00000
315 6.3079 0.00000
316 6.3595 0.00000
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318 6.4025 0.00000
319 6.4412 0.00000
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323 6.5970 0.00000
324 6.6170 0.00000
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332 6.8725 0.00000
333 6.8892 0.00000
334 6.9069 0.00000
335 6.9564 0.00000
336 6.9697 0.00000
337 6.9782 0.00000
338 7.0353 0.00000
339 7.0625 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -22.3750 2.00000
3 -21.8911 2.00000
4 -21.7376 2.00000
5 -21.6439 2.00000
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338 7.0485 0.00000
339 7.0832 0.00000
--------------------------------------------------------------------------------------------------------
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
19.202 26.795 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.795 37.396 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.986 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.002 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.004 -0.005 7.986 -0.000 0.000 14.903 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.903 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.903
total augmentation occupancy for first ion, spin component: 1
13.358 -7.079 0.199 0.012 0.076 -0.081 -0.006 -0.034
-7.079 3.882 -0.117 -0.007 -0.043 0.047 0.004 0.019
0.199 -0.117 5.980 0.059 -0.119 -1.968 -0.015 0.046
0.012 -0.007 0.059 6.441 0.021 -0.015 -2.148 -0.009
0.076 -0.043 -0.119 0.021 5.977 0.046 -0.009 -1.965
-0.081 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.018
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-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57495.34318 57525.12359-69089.88894 -11.55655 374.61667 -121.79026
Hartree 67500.50723 67240.08636-56857.51057 27.50190 421.99242 -108.55934
E(xc) -2611.12146 -2609.68783 -2611.47725 0.51329 -0.26289 -0.22685
Local ************************118043.06826 -9.14937 -819.76033 213.06332
n-local -804.08369 -794.57610 -775.14069 -7.56604 -4.02410 2.15600
augment 335.69202 332.10341 329.91856 0.76469 1.98025 0.95182
Kinetic 10536.84168 10476.60988 10442.73679 9.36623 30.03920 15.26252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0058794 -20.6455739 -34.6966430 9.8741392 4.5812237 0.8572123
in kB -7.9268926 -14.8698019 -24.9899669 7.1117662 3.2995880 0.6174000
external PRESSURE = -15.9288872 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
-----------------------------------------------------------------------------------------------
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0.908E+02 -.151E+03 -.701E+03 -.105E+03 0.175E+03 0.674E+03 0.137E+02 -.230E+02 0.267E+02 0.181E-04 0.308E-03 0.755E-03
-.331E+02 -.725E+01 -.946E+03 0.874E+01 0.447E+01 0.970E+03 0.220E+02 0.322E+01 -.192E+02 -.291E-03 0.659E-04 0.884E-03
0.116E+03 -.109E+03 -.669E+03 -.157E+03 0.133E+03 0.673E+03 0.266E+02 -.155E+02 -.107E+02 -.501E-03 0.228E-03 0.125E-02
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.534E+00 -.315E-04 -.794E-04 -.566E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.219E-05 -.258E-04 -.145E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.126E-04 -.218E-04 -.510E-05
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.263E-05 0.803E-04 -.176E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.821E-05 -.809E-04 -.265E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.497E-04 -.442E-04 -.888E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.275E-04 -.443E-04 0.321E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.413E-04 0.101E-03 -.121E-03
-.329E+02 0.383E+02 -.267E+02 0.387E+02 -.413E+02 0.221E+02 -.571E+01 0.300E+01 0.451E+01 0.657E-04 -.659E-04 -.486E-04
0.458E+02 0.540E+02 -.963E+02 -.516E+02 -.586E+02 0.929E+02 0.580E+01 0.460E+01 0.336E+01 0.626E-04 -.606E-05 0.804E-04
0.478E+02 -.761E+02 -.145E+03 -.528E+02 0.827E+02 0.145E+03 0.499E+01 -.662E+01 0.536E+00 -.313E-04 -.654E-04 0.117E-03
-.261E+02 0.752E+02 -.163E+03 0.286E+02 -.829E+02 0.163E+03 -.251E+01 0.776E+01 -.484E+00 0.498E-04 0.722E-04 0.185E-03
0.281E+02 -.266E+01 -.203E+03 -.319E+02 0.266E-01 0.210E+03 0.381E+01 0.260E+01 -.692E+01 0.631E-04 0.563E-04 0.132E-03
-.970E+02 -.970E+01 -.175E+03 0.112E+03 0.117E+02 0.181E+03 -.105E+02 -.119E+01 -.391E+01 -.120E-03 0.260E-04 0.567E-04
-.652E+02 0.324E+02 -.150E+03 0.866E+02 -.447E+02 0.158E+03 -.108E+02 0.623E+01 -.572E+01 -.857E-04 0.174E-04 0.104E-03
0.397E+02 -.384E+02 -.107E+03 -.367E+02 0.365E+02 0.109E+03 0.128E+01 -.712E+00 0.160E+01 -.498E-04 0.530E-04 0.212E-03
-----------------------------------------------------------------------------------------------
-.998E+02 -.480E+02 0.970E+02 0.206E-12 0.568E-13 -.117E-11 0.999E+02 0.480E+02 -.970E+02 -.820E-03 0.117E-02 0.191E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.008824 0.077509 0.102864
3.63426 1.19171 7.19257 -0.080777 -0.054409 -0.039799
2.95362 0.85925 14.26383 0.044469 -0.033119 -0.115617
0.97123 3.85722 3.50329 -0.011928 -0.029051 0.012016
0.90298 3.70573 10.83359 -0.048318 0.512066 -0.552283
3.41744 3.59745 5.35298 -0.004255 0.009192 -0.042878
3.35806 3.36915 12.56438 -0.027777 0.193400 0.213057
1.24822 6.13428 8.94548 -0.103273 -0.223035 0.265436
3.69168 6.06675 7.18110 -0.035889 0.006694 0.074570
3.16704 5.76158 14.43840 0.903543 -0.235860 0.745663
1.09875 8.71490 3.43082 -0.002792 -0.012312 -0.004269
0.85291 8.51974 10.85694 0.375089 -0.152658 -0.008375
3.49687 8.47842 5.34982 -0.013262 -0.034652 -0.048657
3.36350 8.17792 12.62803 0.049635 -0.147544 0.116747
6.08082 1.67149 9.05690 0.021819 -0.037039 -0.192313
8.46497 0.94761 7.21716 0.080206 -0.022303 -0.075675
7.93321 1.18023 14.44861 0.008043 -0.061989 -0.114134
5.80672 3.57953 3.47663 0.041320 -0.016488 0.027180
5.83939 4.12208 10.79654 -0.305051 0.846980 -0.182110
8.24510 3.37049 5.37307 0.018185 0.055030 -0.045865
8.16570 3.43628 12.55652 0.035221 0.014676 -0.063648
6.15272 6.59847 9.01979 -0.065390 -0.075894 0.145172
8.52731 5.87548 7.14392 0.067564 0.020932 0.055987
7.95490 6.38452 15.24279 0.305613 0.325682 -0.198797
5.87792 8.45681 3.45466 0.039741 -0.004834 0.034302
5.74215 8.99612 10.84903 0.317173 -0.679219 0.592848
8.34349 8.26946 5.30158 -0.000105 0.007690 -0.069558
8.19308 8.33244 12.76036 0.013109 0.009286 -0.083342
9.40018 3.76431 15.25569 0.249625 -0.043769 -0.187659
5.30236 2.11637 15.21111 -0.285838 -0.386825 -0.317897
5.69623 4.92078 16.44027 -5.617993 1.527210 -6.791054
0.68906 0.15158 2.41805 -0.012349 -0.012411 0.006330
0.78567 0.28331 10.26951 -0.121117 0.012961 -0.079486
2.92915 2.34931 6.28508 0.005015 0.017304 0.015918
2.92048 1.81817 12.93644 0.009697 -0.095640 -0.018654
1.49618 2.62137 2.51760 0.005714 0.034385 -0.002891
1.51343 2.69829 9.71899 -0.029693 -0.178931 -0.098808
4.06631 4.77389 6.27283 0.020290 -0.080400 -0.028197
3.49444 4.25809 13.93383 -0.064407 -0.412210 -0.407359
4.52441 3.01355 4.30959 0.042001 -0.020963 -0.007556
4.36128 3.65678 11.25752 -0.434088 -0.709141 1.161833
2.16173 4.24702 4.55125 -0.050160 0.021886 -0.000059
1.93010 3.96585 12.02638 -0.073645 -0.002103 -0.078067
2.59657 0.68791 8.34404 0.035376 -0.004651 -0.034660
1.48269 0.67680 14.93892 -0.075929 0.010250 0.047919
0.12807 1.41329 7.87155 -0.047736 0.025726 -0.046344
8.74439 2.23252 15.42401 -0.054951 0.073014 0.096648
0.48642 5.07362 2.56712 -0.006639 -0.012430 0.009431
0.68239 5.13945 10.10047 -0.287693 0.177461 -0.488382
2.99592 7.23511 6.28094 -0.015171 0.058382 -0.025735
3.68739 6.70332 13.20524 -0.046171 0.178602 -0.255518
1.60715 7.43449 2.49554 0.004528 -0.002051 0.009070
1.39514 7.58721 9.65202 -0.035914 0.123633 0.021302
4.10124 9.67208 6.28252 0.019754 -0.035182 0.005678
3.66905 9.20468 13.85332 -0.002460 0.069646 0.001220
4.63566 7.89038 4.34491 0.022715 0.003927 0.012668
4.27747 8.48321 11.32740 0.278155 0.088579 -0.208694
2.26703 9.11407 4.49902 -0.026715 0.025871 0.013802
1.81618 8.41312 12.17026 -0.088225 0.032145 -0.050789
2.69151 5.62938 8.39388 0.071535 0.022373 -0.088832
0.27148 6.26216 7.65740 -0.022123 0.063373 -0.096380
8.96701 5.22922 15.90488 0.025341 -0.139350 0.311425
5.42859 9.62889 2.44543 0.011048 -0.007802 -0.001306
5.59987 0.78541 10.34024 0.082318 -0.040965 0.239239
7.95691 1.90265 6.00586 -0.029767 0.033376 0.021634
7.64685 1.95320 13.02848 0.029090 -0.015758 0.036109
6.33020 2.31104 2.53359 -0.012637 0.020687 -0.006082
6.41125 3.16724 9.60722 0.088649 -0.061735 0.177617
8.55761 4.33848 6.64003 -0.015189 -0.096296 -0.050643
8.99631 4.16383 13.72685 -0.034798 -0.021441 -0.029578
9.49345 3.21236 4.35201 0.059130 -0.028915 -0.016647
9.21417 3.18482 11.40914 1.076661 -0.330090 -1.732834
6.97112 3.95283 4.55476 -0.053341 0.014921 -0.005830
6.87355 4.24090 12.05152 0.018444 0.011774 0.012954
7.38561 0.95345 8.42688 -0.085711 0.023615 0.066500
6.50640 0.96112 15.24382 0.022797 0.036555 0.078510
4.94423 1.81539 7.91366 0.069597 0.014271 0.072949
3.83910 1.47900 15.50715 0.069776 0.039513 0.088346
5.39188 4.76836 2.47371 -0.007253 0.000924 -0.025067
5.71996 5.64559 10.25988 -0.176949 0.056149 -0.339581
8.04192 6.78240 5.88734 -0.035622 0.048744 -0.013672
8.16485 6.99035 13.71469 -0.013534 -0.000003 -0.029568
6.37031 7.17392 2.51569 0.013685 0.012834 -0.000296
6.31022 8.09821 9.62411 -0.007209 0.117375 -0.066794
8.65981 9.20799 6.59356 0.009295 -0.033090 0.002436
8.64060 9.52641 13.90705 -0.013034 0.056005 0.049892
9.59077 8.13619 4.28109 0.071091 -0.024836 0.001117
9.11864 8.07752 11.38299 -0.758379 0.370584 1.718887
7.07350 8.86620 4.48648 -0.062314 0.040022 -0.019400
6.74999 8.82866 12.16150 0.014633 0.000258 0.009493
7.55532 6.06459 8.42570 -0.013278 -0.009917 -0.020505
6.51703 5.63767 15.26091 0.199118 0.201916 -0.862514
5.06044 6.64361 7.82687 0.001328 0.019625 -0.061493
3.97827 5.82557 15.86577 2.144667 -0.823222 1.641595
5.55867 3.35178 16.21844 -0.286047 -1.340314 -0.327717
5.26537 2.58317 13.63017 0.009351 0.076271 -0.022844
8.06736 7.57677 16.35963 -0.000831 -0.000772 0.058019
1.17766 3.57344 15.78727 -0.080800 0.010369 0.018308
1.64262 6.27268 14.71651 -0.205624 0.133406 -0.080993
6.33152 5.05819 17.76209 -2.427308 0.439838 4.541938
3.93293 6.48865 18.57342 -14.404600 8.344089 -6.637222
0.99677 1.09538 2.51430 0.003145 -0.017179 -0.009596
1.93781 2.90544 1.70088 0.007892 -0.015078 0.000851
0.92650 5.96792 2.56807 0.009969 0.010207 -0.007420
2.03831 7.68318 1.66149 0.001042 -0.015189 0.008463
5.76374 0.82128 2.53251 0.002519 -0.017230 -0.024015
6.70644 2.57656 1.67841 0.000013 -0.011901 0.009804
5.76637 5.69054 2.53888 0.012937 0.017476 -0.006806
6.75992 7.42664 1.66255 0.003542 -0.017857 0.010889
5.98976 2.19797 13.09088 0.061984 -0.030608 -0.040839
0.79868 0.12398 14.51202 0.019891 0.001314 -0.001722
7.47321 8.34009 16.26724 -0.003261 0.006890 0.013585
1.45629 2.63631 15.83152 0.027507 -0.013573 -0.002086
1.21741 5.95389 15.53051 0.012728 -0.028253 0.080358
7.16426 5.15535 18.05751 4.770716 0.800712 1.803325
4.59839 6.10423 18.87505 10.594691 -6.076589 2.915861
3.28425 6.83736 17.42503 4.186769 -2.570509 3.815650
-----------------------------------------------------------------------------------
total drift: 0.082805 0.048540 0.025088
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -841.5909329304 eV
energy without entropy= -841.6045477910 energy(sigma->0) = -841.59547122
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.984 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.606 0.927 0.472 2.006
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.982 0.501 2.113
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.624 0.990 0.520 2.134
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.952 0.476 2.049
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.600 0.897 0.437 1.935
29 0.624 0.959 0.477 2.060
30 0.627 0.976 0.494 2.097
31 0.633 1.004 0.536 2.173
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.979 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.238 2.998 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.236 2.991 0.006 4.233
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.239
62 1.240 2.957 0.006 4.203
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.241
75 1.232 3.005 0.005 4.241
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.970 0.007 4.221
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.973 0.005 4.206
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.241 2.999 0.007 4.247
93 1.231 3.007 0.005 4.242
94 1.245 2.870 0.004 4.120
95 1.233 3.014 0.005 4.252
96 1.245 2.986 0.010 4.241
97 1.243 2.956 0.011 4.210
98 1.246 2.957 0.011 4.214
99 1.244 2.963 0.011 4.217
100 1.232 3.118 0.012 4.361
101 1.227 2.968 0.012 4.207
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 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.152 0.006 0.000 0.158
115 0.176 0.009 0.001 0.185
116 0.207 0.012 0.001 0.221
117 0.079 0.001 0.000 0.080
--------------------------------------------------
tot 108.14 239.53 16.19 363.86
total amount of memory used by VASP MPI-rank0 426154. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12088. 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): 1031.169
User time (sec): 833.855
System time (sec): 197.314
Elapsed time (sec): 1031.932
Maximum memory used (kb): 951032.
Average memory used (kb): N/A
Minor page faults: 309414
Major page faults: 0
Voluntary context switches: 24138