iterations/neb0_image03_iter29_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 05:10:56
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 0.088 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 0.344 0.346 0.536- 39 1.63 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 0.335 0.589 0.620- 39 1.62 99 1.63 51 1.65 94 1.69
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 0.838 0.539- 55 1.62 51 1.62 57 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 0.819 0.657 0.651- 92 1.62 97 1.63 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 0.856 0.544- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.575 0.509 0.697- 95 1.63 92 1.63 94 1.66 100 1.68
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 0.187 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 0.358 0.436 0.595- 10 1.62 7 1.63
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 0.197 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 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 0.658- 17 1.65 29 1.68
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.380 0.688 0.565- 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 0.186 0.863 0.520- 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 0.923 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 0.428 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.098 0.651- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.149 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 0.718 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 0.978 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 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.672 0.579 0.649- 24 1.62 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.428 0.586 0.681- 31 1.66 10 1.69
95 0.563 0.343 0.692- 30 1.61 31 1.63
96 0.541 0.267 0.582- 110 0.98 30 1.65
97 0.829 0.778 0.698- 112 0.97 24 1.63
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.179 0.644 0.630- 114 0.97 10 1.63
100 0.648 0.516 0.762- 115 0.98 31 1.68
101 0.397 0.667 0.791- 116 0.96 117 0.97
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 0.227 0.559- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.122 0.612 0.662- 99 0.97
115 0.748 0.530 0.766- 100 0.98
116 0.482 0.619 0.795- 101 0.96
117 0.391 0.670 0.749- 101 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.302446170 0.087684680 0.608603190
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344413570 0.346450950 0.536472310
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.335202840 0.589484620 0.619613820
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.345221850 0.838153830 0.539290540
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813578470 0.121467810 0.616770200
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837749210 0.352806800 0.535795160
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.818753740 0.656751890 0.650502040
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840811200 0.856037040 0.544499740
0.965772490 0.386815640 0.650773640
0.542380210 0.214744580 0.649137170
0.574650610 0.508611050 0.697381620
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301283910 0.186528970 0.551968860
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358246900 0.436046650 0.595140560
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197491280 0.406837380 0.513598890
0.266469850 0.070596270 0.356161400
0.150857670 0.071014970 0.637365760
0.013143400 0.145037230 0.335993460
0.896187240 0.230500240 0.658412680
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.380468610 0.687727240 0.565353570
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375707550 0.944127750 0.591299440
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186339750 0.863457000 0.519612580
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923076060 0.538036230 0.679446910
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784762180 0.200554600 0.555988960
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.921895500 0.428407830 0.585879230
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705142700 0.435715090 0.514455400
0.757940430 0.097847130 0.359697430
0.667344180 0.097958150 0.650767340
0.507396410 0.186302410 0.337791170
0.393465830 0.148828150 0.662031680
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.838047130 0.718450350 0.585314730
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886925690 0.978294450 0.593510600
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692431670 0.906550270 0.519202060
0.775356140 0.622372230 0.359647080
0.672355930 0.578737450 0.649102910
0.519321740 0.681792840 0.334086530
0.428447680 0.585523540 0.680547080
0.563036810 0.342560540 0.691591380
0.541314590 0.266647380 0.582275500
0.828526990 0.778012400 0.698435230
0.121500840 0.365890500 0.673291550
0.178558190 0.644035410 0.630045250
0.647773570 0.516406370 0.762117900
0.396889010 0.667448970 0.790627950
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
0.615208420 0.226741530 0.559172710
0.081053310 0.013663480 0.619163020
0.768169380 0.856792220 0.694787210
0.149242210 0.269507270 0.675115280
0.122150080 0.612426500 0.661753910
0.747579900 0.529547770 0.765647640
0.481653750 0.619059560 0.795185600
0.390609650 0.669550050 0.749247840
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
0.30244617 0.08768468 0.60860319
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34441357 0.34645095 0.53647231
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33520284 0.58948462 0.61961382
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34522185 0.83815383 0.53929054
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81357847 0.12146781 0.61677020
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83774921 0.35280680 0.53579516
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81875374 0.65675189 0.65050204
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84081120 0.85603704 0.54449974
0.96577249 0.38681564 0.65077364
0.54238021 0.21474458 0.64913717
0.57465061 0.50861105 0.69738162
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30128391 0.18652897 0.55196886
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35824690 0.43604665 0.59514056
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19749128 0.40683738 0.51359889
0.26646985 0.07059627 0.35616140
0.15085767 0.07101497 0.63736576
0.01314340 0.14503723 0.33599346
0.89618724 0.23050024 0.65841268
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38046861 0.68772724 0.56535357
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37570755 0.94412775 0.59129944
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18633975 0.86345700 0.51961258
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92307606 0.53803623 0.67944691
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78476218 0.20055460 0.55598896
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92189550 0.42840783 0.58587923
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70514270 0.43571509 0.51445540
0.75794043 0.09784713 0.35969743
0.66734418 0.09795815 0.65076734
0.50739641 0.18630241 0.33779117
0.39346583 0.14882815 0.66203168
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83804713 0.71845035 0.58531473
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88692569 0.97829445 0.59351060
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69243167 0.90655027 0.51920206
0.77535614 0.62237223 0.35964708
0.67235593 0.57873745 0.64910291
0.51932174 0.68179284 0.33408653
0.42844768 0.58552354 0.68054708
0.56303681 0.34256054 0.69159138
0.54131459 0.26664738 0.58227550
0.82852699 0.77801240 0.69843523
0.12150084 0.36589050 0.67329155
0.17855819 0.64403541 0.63004525
0.64777357 0.51640637 0.76211790
0.39688901 0.66744897 0.79062795
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
0.61520842 0.22674153 0.55917271
0.08105331 0.01366348 0.61916302
0.76816938 0.85679222 0.69478721
0.14924221 0.26950727 0.67511528
0.12215008 0.61242650 0.66175391
0.74757990 0.52954777 0.76564764
0.48165375 0.61905956 0.79518560
0.39060965 0.66955005 0.74924784
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94713226 0.85442758 14.25816078
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35607604 3.37592892 12.56830161
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.26632374 5.74412677 14.51611430
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36395218 8.16723913 12.63432620
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92776896 1.18362121 14.44949488
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16329638 3.43786236 12.55243755
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.97819844 6.39960058 15.23975363
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19313339 8.34149885 12.75636567
9.41079619 3.76925538 15.24611659
5.28512633 2.09253991 15.20777789
5.59957943 4.95606883 16.33803343
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93580683 1.81759797 12.93134982
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49087243 4.24897809 13.94276259
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92441823 3.96435362 12.03243044
2.59656749 0.68791265 8.34403531
1.47000541 0.69199259 14.93200107
0.12807350 1.41328918 7.87154726
8.73273525 2.24606810 15.42508157
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.70740789 6.70143430 13.24492252
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66101459 9.19988292 13.85277406
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81575415 8.41380131 12.17331725
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99474851 5.24279720 15.91786478
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64697381 1.95426820 13.02553144
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98324476 4.17454299 13.72579112
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87113611 4.24574727 12.05249649
7.38561409 0.95345375 8.42687629
6.50281524 0.95453556 15.24596900
4.94423299 1.81539030 7.91366344
3.83405696 1.45022912 15.50986635
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.16619941 7.00081011 13.71256619
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64248774 9.53281418 13.90457641
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74727577 8.83371593 12.16369972
7.55531834 6.06459417 8.42569670
6.55165134 5.63940291 15.20697526
5.06043722 6.64360761 7.82687232
4.17493130 5.70552874 15.94363922
5.48641085 3.33801952 16.20238154
5.27474259 2.59829740 13.64136409
8.07343212 7.58120179 16.36271707
1.18394307 3.56535412 15.77365898
1.73992814 6.27568713 14.76049850
6.31211295 5.03202892 17.85465428
3.86741352 6.50383635 18.52257861
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
5.99478771 2.20944203 13.10011931
0.78980939 0.13314132 14.50555310
7.48528825 8.34885757 16.27725242
1.45426385 2.62616508 15.81638474
1.19026947 5.96767979 15.50335884
7.28465777 5.16008293 17.93734790
4.69338827 6.03231445 18.62935378
3.80622542 6.52430994 17.55313864
--------------------------------------------------------------------------------------------------------
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 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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 1356
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) : 0.4233735E+04 (-0.2386540E+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 = 45903.28238358
-Hartree energ DENC = -76008.53740704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97467169
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01712527
eigenvalues EBANDS = -1934.06181984
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.73487008 eV
energy without entropy = 4233.71774480 energy(sigma->0) = 4233.72916165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4661870E+04 (-0.4563570E+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 = 45903.28238358
-Hartree energ DENC = -76008.53740704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97467169
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01646093
eigenvalues EBANDS = -6595.93098620
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.13496063 eV
energy without entropy = -428.15142156 energy(sigma->0) = -428.14044761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146865E+03 (-0.5124436E+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 = 45903.28238358
-Hartree energ DENC = -76008.53740704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97467169
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02086906
eigenvalues EBANDS = -7110.62184730
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.82141360 eV
energy without entropy = -942.84228266 energy(sigma->0) = -942.82836995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1233995E+02 (-0.1229322E+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 = 45903.28238358
-Hartree energ DENC = -76008.53740704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97467169
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02009671
eigenvalues EBANDS = -7122.96102908
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.16136773 eV
energy without entropy = -955.18146444 energy(sigma->0) = -955.16806663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4074098E+00 (-0.4068655E+00)
number of electron 559.9999844 magnetization
augmentation part 51.8986511 magnetization
Broyden mixing:
rms(total) = 0.81240E+01 rms(broyden)= 0.81184E+01
rms(prec ) = 0.84359E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45903.28238358
-Hartree energ DENC = -76008.53740704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97467169
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01983918
eigenvalues EBANDS = -7123.36818132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.56877751 eV
energy without entropy = -955.58861668 energy(sigma->0) = -955.57539057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081941E+03 (-0.4710580E+02)
number of electron 559.9999873 magnetization
augmentation part 42.2519926 magnetization
Broyden mixing:
rms(total) = 0.37643E+01 rms(broyden)= 0.37619E+01
rms(prec ) = 0.37969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45903.28238358
-Hartree energ DENC = -77313.19510990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.94505176
PAW double counting = 45895.03415728 -45498.40403771
entropy T*S EENTRO = 0.01159837
eigenvalues EBANDS = -5770.76589728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.37468291 eV
energy without entropy = -847.38628128 energy(sigma->0) = -847.37854903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4785553E+00 (-0.1440843E+01)
number of electron 559.9999874 magnetization
augmentation part 41.5718269 magnetization
Broyden mixing:
rms(total) = 0.14610E+01 rms(broyden)= 0.14608E+01
rms(prec ) = 0.14889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.2774 1.2774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45903.28238358
-Hartree energ DENC = -77519.53668468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.07152202
PAW double counting = 65532.16251652 -65135.20254759
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5575.40208436
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89612765 eV
energy without entropy = -846.90772352 energy(sigma->0) = -846.89999294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3288687E+00 (-0.9663707E-01)
number of electron 559.9999873 magnetization
augmentation part 41.7841474 magnetization
Broyden mixing:
rms(total) = 0.59496E+00 rms(broyden)= 0.59494E+00
rms(prec ) = 0.61210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5596
1.0869 1.0869 2.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45903.28238358
-Hartree energ DENC = -77614.94052018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.03005162
PAW double counting = 75537.37042020 -75140.46434589
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5483.57401511
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56725892 eV
energy without entropy = -846.57885479 energy(sigma->0) = -846.57112421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4165549E-01 (-0.4104438E-01)
number of electron 559.9999873 magnetization
augmentation part 41.7096529 magnetization
Broyden mixing:
rms(total) = 0.85891E-01 rms(broyden)= 0.85846E-01
rms(prec ) = 0.96008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
2.5184 1.0367 1.0367 1.3965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45903.28238358
-Hartree energ DENC = -77737.84745577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94628577
PAW double counting = 83392.88127013 -82996.55182681
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5365.96502718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52560343 eV
energy without entropy = -846.53719930 energy(sigma->0) = -846.52946872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7093279E-02 (-0.7184413E-02)
number of electron 559.9999873 magnetization
augmentation part 41.6670193 magnetization
Broyden mixing:
rms(total) = 0.59947E-01 rms(broyden)= 0.59919E-01
rms(prec ) = 0.67820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
2.5510 1.6600 1.0268 1.0268 0.6457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45903.28238358
-Hartree energ DENC = -77759.83790316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47152829
PAW double counting = 82938.39436906 -82542.02997359
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5344.54186774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53269671 eV
energy without entropy = -846.54429258 energy(sigma->0) = -846.53656200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7838431E-04 (-0.6640031E-03)
number of electron 559.9999873 magnetization
augmentation part 41.6800430 magnetization
Broyden mixing:
rms(total) = 0.34000E-01 rms(broyden)= 0.33996E-01
rms(prec ) = 0.42468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.5083 2.2248 1.0289 1.0289 1.0061 1.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45903.28238358
-Hartree energ DENC = -77770.24814775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57973145
PAW double counting = 82726.86596066 -82330.42206882
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5334.31940107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53277510 eV
energy without entropy = -846.54437096 energy(sigma->0) = -846.53664039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1314020E-02 (-0.6622758E-03)
number of electron 559.9999873 magnetization
augmentation part 41.6806515 magnetization
Broyden mixing:
rms(total) = 0.11677E-01 rms(broyden)= 0.11665E-01
rms(prec ) = 0.20628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4977
2.9366 2.5215 1.1423 1.1423 0.8928 0.9243 0.9243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45903.28238358
-Hartree energ DENC = -77786.43927996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71945259
PAW double counting = 82410.85967218 -82014.35143558
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5318.33364880
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53408912 eV
energy without entropy = -846.54568498 energy(sigma->0) = -846.53795441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3334940E-02 (-0.4219474E-03)
number of electron 559.9999873 magnetization
augmentation part 41.6855236 magnetization
Broyden mixing:
rms(total) = 0.13201E-01 rms(broyden)= 0.13195E-01
rms(prec ) = 0.17306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
3.0948 2.5450 1.1490 1.1490 1.1417 1.1417 0.8878 0.8878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45903.28238358
-Hartree energ DENC = -77798.78331849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79196253
PAW double counting = 82305.20447195 -81908.64750436
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5306.11418613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53742406 eV
energy without entropy = -846.54901992 energy(sigma->0) = -846.54128935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4017283E-02 (-0.2845703E-03)
number of electron 559.9999873 magnetization
augmentation part 41.6852931 magnetization
Broyden mixing:
rms(total) = 0.92029E-02 rms(broyden)= 0.91946E-02
rms(prec ) = 0.12052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5862
3.4565 2.4680 2.1056 1.1425 1.1425 0.8957 1.0333 1.0157 1.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45903.28238358
-Hartree energ DENC = -77805.93992940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81670447
PAW double counting = 82354.03629204 -81957.47754632
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5298.98811257
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54144134 eV
energy without entropy = -846.55303721 energy(sigma->0) = -846.54530663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4556880E-02 (-0.1135301E-03)
number of electron 559.9999873 magnetization
augmentation part 41.6831705 magnetization
Broyden mixing:
rms(total) = 0.35037E-02 rms(broyden)= 0.34976E-02
rms(prec ) = 0.53883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7006
4.7129 2.7624 2.4915 1.0802 1.0802 1.0814 1.0814 0.9149 0.9149 0.8858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45903.28238358
-Hartree energ DENC = -77814.13294849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85287177
PAW double counting = 82444.33317364 -82047.78155616
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.82868943
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54599822 eV
energy without entropy = -846.55759409 energy(sigma->0) = -846.54986351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2273670E-02 (-0.4162734E-04)
number of electron 559.9999873 magnetization
augmentation part 41.6820993 magnetization
Broyden mixing:
rms(total) = 0.36321E-02 rms(broyden)= 0.36308E-02
rms(prec ) = 0.43114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
5.3165 2.8270 2.4718 1.0332 1.0332 1.2322 1.0329 1.0329 1.1110 0.8759
0.9301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45903.28238358
-Hartree energ DENC = -77818.34666522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85690479
PAW double counting = 82465.82247537 -82069.27484523
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5286.61729204
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54827189 eV
energy without entropy = -846.55986776 energy(sigma->0) = -846.55213718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1061672E-02 (-0.2166953E-04)
number of electron 559.9999873 magnetization
augmentation part 41.6822394 magnetization
Broyden mixing:
rms(total) = 0.24775E-02 rms(broyden)= 0.24756E-02
rms(prec ) = 0.29376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7152
5.6097 2.8237 2.4509 1.3566 1.2613 1.2613 1.0512 1.0512 0.8650 0.8650
0.9934 0.9934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45903.28238358
-Hartree energ DENC = -77819.58259301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85200747
PAW double counting = 82449.98800619 -82053.44119446
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.37671020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54933356 eV
energy without entropy = -846.56092943 energy(sigma->0) = -846.55319885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.6616618E-03 (-0.2918950E-05)
number of electron 559.9999873 magnetization
augmentation part 41.6824688 magnetization
Broyden mixing:
rms(total) = 0.13355E-02 rms(broyden)= 0.13352E-02
rms(prec ) = 0.17072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8569
6.7911 3.1536 2.5241 2.4753 0.9713 0.9713 1.1937 1.1937 1.0514 1.0514
0.8720 0.9453 0.9453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45903.28238358
-Hartree energ DENC = -77820.23227209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84907859
PAW double counting = 82439.38140904 -82042.83515603
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.72420518
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54999523 eV
energy without entropy = -846.56159109 energy(sigma->0) = -846.55386051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5397923E-03 (-0.3953006E-05)
number of electron 559.9999873 magnetization
augmentation part 41.6827876 magnetization
Broyden mixing:
rms(total) = 0.67301E-03 rms(broyden)= 0.67219E-03
rms(prec ) = 0.82982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8478
7.0717 3.3909 2.5807 2.4953 0.9864 0.9864 1.1997 1.1997 1.0218 1.0218
0.8729 0.8729 1.0845 1.0845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45903.28238358
-Hartree energ DENC = -77820.96414806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84687540
PAW double counting = 82433.59042099 -82037.04498933
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5283.98984445
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55053502 eV
energy without entropy = -846.56213088 energy(sigma->0) = -846.55440031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.9837887E-04 (-0.2882952E-05)
number of electron 559.9999873 magnetization
augmentation part 41.6825442 magnetization
Broyden mixing:
rms(total) = 0.64188E-03 rms(broyden)= 0.64088E-03
rms(prec ) = 0.72217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8174
7.3382 3.5416 2.8112 2.4747 1.2590 1.2590 0.9799 0.9799 1.2357 1.0183
1.0183 0.9199 0.9199 0.8177 0.6881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45903.28238358
-Hartree energ DENC = -77821.10650559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84903501
PAW double counting = 82434.65844818 -82038.11304391
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5283.84971753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55063340 eV
energy without entropy = -846.56222926 energy(sigma->0) = -846.55449869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4368849E-04 (-0.3318101E-06)
number of electron 559.9999873 magnetization
augmentation part 41.6826567 magnetization
Broyden mixing:
rms(total) = 0.56141E-03 rms(broyden)= 0.56137E-03
rms(prec ) = 0.60922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8351
7.4737 3.8066 2.8344 2.4524 1.7946 1.2097 1.2097 0.9653 0.9653 1.0577
1.0577 0.8589 0.8762 0.8762 0.9617 0.9617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45903.28238358
-Hartree energ DENC = -77821.17089309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84927292
PAW double counting = 82434.14123786 -82037.59473105
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5283.78671417
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55067709 eV
energy without entropy = -846.56227295 energy(sigma->0) = -846.55454237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2233110E-04 (-0.2281121E-06)
number of electron 559.9999873 magnetization
augmentation part 41.6827011 magnetization
Broyden mixing:
rms(total) = 0.25516E-03 rms(broyden)= 0.25505E-03
rms(prec ) = 0.28738E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8913
7.7304 4.5972 2.9214 2.4907 2.2231 0.9815 0.9815 1.2025 1.2025 0.9853
0.9853 0.8514 0.8514 1.0392 1.0392 1.0348 1.0348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45903.28238358
-Hartree energ DENC = -77821.21935885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84973677
PAW double counting = 82436.36267877 -82039.81553724
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5283.73936932
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55069942 eV
energy without entropy = -846.56229528 energy(sigma->0) = -846.55456471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.7946430E-05 (-0.1625085E-06)
number of electron 559.9999873 magnetization
augmentation part 41.6827011 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45903.28238358
-Hartree energ DENC = -77821.27144866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85049133
PAW double counting = 82436.84597407 -82040.29868927
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5283.68818527
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55070736 eV
energy without entropy = -846.56230323 energy(sigma->0) = -846.55457265
--------------------------------------------------------------------------------------------------------
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 -90.3233 2 -90.3098 3 -90.2564 4 -89.9533 5 -90.0974
6 -90.2260 7 -90.4365 8 -90.2071 9 -90.2545 10 -90.4002
11 -89.9256 12 -90.4627 13 -90.2135 14 -90.3720 15 -90.4688
16 -90.2913 17 -91.2260 18 -89.9662 19 -90.4131 20 -90.1975
21 -90.4917 22 -90.2592 23 -90.1854 24 -90.6641 25 -89.9452
26 -90.5964 27 -90.1915 28 -91.2374 29 -90.8444 30 -90.5953
31 -90.7465 32 -75.4381 33 -76.3296 34 -76.1593 35 -76.0373
36 -76.4515 37 -76.1429 38 -76.1524 39 -75.9410 40 -76.0625
41 -76.2685 42 -76.0722 43 -75.7546 44 -76.2083 45 -76.3360
46 -76.2092 47 -76.7595 48 -75.4665 49 -76.0092 50 -76.1122
51 -76.1577 52 -76.4192 53 -76.2417 54 -76.1671 55 -76.2330
56 -76.0505 57 -76.3493 58 -76.0519 59 -76.3896 60 -76.1389
61 -76.0906 62 -76.5723 63 -75.4662 64 -76.5206 65 -76.1408
66 -76.9449 67 -76.5022 68 -76.4482 69 -76.1268 70 -76.6396
71 -76.0739 72 -76.4033 73 -76.0581 74 -76.5696 75 -76.2854
76 -76.8048 77 -76.3013 78 -76.3749 79 -75.4907 80 -76.1299
81 -76.0972 82 -76.5716 83 -76.4845 84 -76.2627 85 -76.1688
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91 -76.1952 92 -76.3578 93 -76.2034 94 -76.4512 95 -76.5507
96 -76.5173 97 -76.3718 98 -76.4026 99 -76.0820 100 -76.3147
101 -74.7282 102 -38.9256 103 -40.6593 104 -38.9613 105 -40.6129
106 -38.9382 107 -40.7048 108 -38.9658 109 -40.6843 110 -40.4930
111 -40.3345 112 -40.6379 113 -40.2834 114 -40.1379 115 -40.4513
116 -39.0109 117 -38.7869
E-fermi : -1.2857 XC(G=0): -6.1440 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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266 -2.9753 2.00000
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280 -1.4541 2.00020
281 2.4891 -0.00000
282 3.1318 -0.00000
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284 3.8522 -0.00000
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286 4.4706 0.00000
287 4.5035 0.00000
288 4.5372 0.00000
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290 4.8019 0.00000
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295 5.2292 0.00000
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297 5.3133 0.00000
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299 5.4338 0.00000
300 5.4855 0.00000
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302 5.6078 0.00000
303 5.7078 0.00000
304 5.7332 0.00000
305 5.8385 0.00000
306 5.8782 0.00000
307 5.9232 0.00000
308 6.0045 0.00000
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310 6.0992 0.00000
311 6.1934 0.00000
312 6.2207 0.00000
313 6.2303 0.00000
314 6.2358 0.00000
315 6.3126 0.00000
316 6.3499 0.00000
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339 7.0509 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
19.212 26.809 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.809 37.416 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.016 0.076 -0.082 -0.008 -0.033
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0.016 -0.011 0.059 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.965
-0.082 0.047 -1.969 -0.015 0.046 0.668 0.005 -0.018
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -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 57492.81698 57457.02045-69046.74367 -63.52611 405.58167 -163.13361
Hartree 67428.24503 67144.68463-56751.54797 7.06118 447.37173 -105.17202
E(xc) -2610.94425 -2609.49409 -2610.94537 0.63547 -0.11920 -0.46868
Local ************************117894.13288 64.67663 -872.39392 233.03655
n-local -800.62374 -795.13553 -782.62484 -10.46929 -5.36181 1.30008
augment 335.36246 332.12101 329.88945 0.74163 1.81381 2.01327
Kinetic 10530.05758 10478.75313 10441.91875 9.42522 27.22571 28.55004
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0600161 -23.1248591 -42.3235742 8.5447247 4.1179952 -3.8743640
in kB -13.0075755 -16.6554863 -30.4832004 6.1542665 2.9659516 -2.7904783
external PRESSURE = -20.0487541 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 0.110E+02 0.733E+02 -.417E+01 -.102E+02 -.732E+02 -.444E+00 -.733E+00 -.448E-01 -.325E-04 -.998E-04 -.264E-03
0.233E+01 0.779E+01 0.231E+03 -.249E+01 -.758E+01 -.231E+03 0.794E-01 -.261E+00 -.307E+00 -.133E-04 -.557E-04 0.158E-03
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0.239E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.147E+01 -.160E-05 0.330E-04 0.178E-03
0.172E+02 -.763E+00 -.768E+02 -.145E+02 0.202E+01 0.774E+02 -.286E+01 -.753E+00 -.118E+01 -.805E-04 -.230E-04 -.403E-03
0.816E+01 0.270E+00 0.375E+03 -.798E+01 -.915E-01 -.375E+03 -.184E+00 -.169E+00 0.298E+00 -.433E-04 -.458E-04 0.397E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.136E-04 -.857E-04 -.237E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.280E-04 -.319E-04 -.895E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.344E-04 -.493E-04 0.383E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.232E-04 0.801E-04 -.148E-03
-.328E+02 0.386E+02 -.265E+02 0.386E+02 -.417E+02 0.219E+02 -.570E+01 0.303E+01 0.453E+01 0.187E-04 -.494E-04 0.327E-06
0.452E+02 0.547E+02 -.961E+02 -.509E+02 -.593E+02 0.927E+02 0.575E+01 0.464E+01 0.334E+01 -.446E-05 -.864E-04 0.549E-04
0.469E+02 -.763E+02 -.146E+03 -.519E+02 0.830E+02 0.146E+03 0.496E+01 -.668E+01 0.471E+00 -.696E-04 -.688E-04 0.139E-03
-.248E+02 0.750E+02 -.162E+03 0.273E+02 -.829E+02 0.163E+03 -.244E+01 0.780E+01 -.478E+00 0.311E-04 0.121E-04 0.248E-03
0.354E+02 -.427E+01 -.195E+03 -.401E+02 0.176E+01 0.202E+03 0.482E+01 0.246E+01 -.624E+01 0.171E-04 0.585E-04 0.273E-03
-.898E+02 -.935E+01 -.155E+03 0.970E+02 0.105E+02 0.156E+03 -.782E+01 -.976E+00 -.950E+00 -.524E-04 0.497E-04 0.151E-03
-.547E+02 0.240E+02 -.136E+03 0.632E+02 -.287E+02 0.138E+03 -.755E+01 0.428E+01 -.123E+01 -.140E-03 0.638E-04 0.139E-03
0.270E+02 -.317E+02 -.666E+02 -.282E+02 0.321E+02 0.582E+02 0.735E+00 -.272E+00 0.827E+01 -.620E-04 0.649E-04 0.294E-03
-----------------------------------------------------------------------------------------------
-.141E+03 -.407E+02 0.933E+02 0.529E-12 0.462E-12 -.286E-11 0.141E+03 0.408E+02 -.933E+02 -.803E-03 0.131E-02 0.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.014860 0.070159 0.051322
3.63426 1.19171 7.19257 -0.079577 -0.055356 -0.087117
2.94713 0.85443 14.25816 -0.058277 0.013815 0.008651
0.97123 3.85722 3.50329 -0.012062 -0.028028 -0.036938
0.90298 3.70573 10.83359 -0.065083 0.504870 -0.579931
3.41744 3.59745 5.35298 -0.004822 0.008479 -0.093360
3.35608 3.37593 12.56830 0.011480 -0.040026 -0.067736
1.24822 6.13428 8.94548 -0.102270 -0.228088 0.204779
3.69168 6.06675 7.18110 -0.034362 0.005388 0.021490
3.26632 5.74413 14.51611 0.029726 -0.015776 -0.004278
1.09875 8.71490 3.43082 -0.002587 -0.011664 -0.052013
0.85291 8.51974 10.85694 0.378963 -0.152442 -0.035082
3.49687 8.47842 5.34982 -0.012803 -0.032924 -0.098415
3.36395 8.16724 12.63433 0.085593 -0.107599 0.033051
6.08082 1.67149 9.05690 0.018027 -0.054243 -0.227532
8.46497 0.94761 7.21716 0.072779 -0.027764 -0.123651
7.92777 1.18362 14.44949 0.050898 0.057458 -0.016606
5.80672 3.57953 3.47663 0.043235 -0.015822 -0.026743
5.83939 4.12208 10.79654 -0.276135 0.855572 -0.217182
8.24510 3.37049 5.37307 0.016335 0.059052 -0.097261
8.16330 3.43786 12.55244 -0.018295 0.018453 0.049833
6.15272 6.59847 9.01979 -0.060717 -0.084092 0.099793
8.52731 5.87548 7.14392 0.058871 0.013991 0.006217
7.97820 6.39960 15.23975 0.231536 -0.031642 -0.037400
5.87792 8.45681 3.45466 0.041726 -0.007107 -0.016886
5.74215 8.99612 10.84903 0.332085 -0.639882 0.559649
8.34349 8.26946 5.30158 -0.001349 0.012661 -0.120125
8.19313 8.34150 12.75637 0.034536 -0.025288 0.019630
9.41080 3.76926 15.24612 -0.120364 0.033216 0.053165
5.28513 2.09254 15.20778 0.039595 -0.066234 -0.055840
5.59958 4.95607 16.33803 0.543069 -0.175962 0.109629
0.68906 0.15158 2.41805 -0.010686 -0.018431 0.024300
0.78567 0.28331 10.26951 -0.116567 -0.005806 -0.047444
2.92915 2.34931 6.28508 0.005364 0.005409 0.040200
2.93581 1.81760 12.93135 -0.018274 -0.064278 0.032081
1.49618 2.62137 2.51760 0.004403 0.039596 0.014714
1.51343 2.69829 9.71899 -0.026950 -0.152255 -0.062195
4.06631 4.77389 6.27283 0.021172 -0.066988 -0.002346
3.49087 4.24898 13.94276 0.105830 0.031226 0.114930
4.52441 3.01355 4.30959 0.029308 -0.021951 0.018512
4.36128 3.65678 11.25752 -0.535461 -0.665800 1.282977
2.16173 4.24702 4.55125 -0.037477 0.020722 0.025239
1.92442 3.96435 12.03243 0.020721 0.006386 -0.023800
2.59657 0.68791 8.34404 0.021696 -0.004593 -0.010005
1.47001 0.69199 14.93200 0.005560 -0.022957 -0.077909
0.12807 1.41329 7.87155 -0.032186 0.027870 -0.018903
8.73274 2.24607 15.42508 -0.027388 0.028330 -0.004510
0.48642 5.07362 2.56712 -0.004588 -0.017946 0.028173
0.68239 5.13945 10.10047 -0.274023 0.160971 -0.456573
2.99592 7.23511 6.28094 -0.014880 0.045072 -0.000096
3.70741 6.70143 13.24492 0.239982 -0.005199 0.245092
1.60715 7.43449 2.49554 0.003314 0.003590 0.025699
1.39514 7.58721 9.65202 -0.031487 0.135641 0.055269
4.10124 9.67208 6.28252 0.020199 -0.024005 0.029523
3.66101 9.19988 13.85277 0.016246 0.032262 0.012146
4.63566 7.89038 4.34491 0.010168 0.002987 0.038327
4.27747 8.48321 11.32740 0.097962 -0.070157 0.007119
2.26703 9.11407 4.49902 -0.014471 0.024399 0.038956
1.81575 8.41380 12.17332 0.035749 -0.108592 -0.031138
2.69151 5.62938 8.39388 0.058409 0.021975 -0.060086
0.27148 6.26216 7.65740 -0.006953 0.064754 -0.067980
8.99475 5.24280 15.91786 0.098222 -0.134788 -0.029473
5.42859 9.62889 2.44543 0.011058 -0.013870 0.017739
5.59987 0.78541 10.34024 0.073027 -0.054923 0.245307
7.95691 1.90265 6.00586 -0.027067 0.021615 0.045998
7.64697 1.95427 13.02553 0.020887 -0.011982 0.030205
6.33020 2.31104 2.53359 -0.014923 0.025958 0.013178
6.41125 3.16724 9.60722 0.083615 -0.047518 0.203126
8.55761 4.33848 6.64003 -0.012033 -0.083887 -0.025532
8.98324 4.17454 13.72579 0.059841 0.015013 -0.022715
9.49345 3.21236 4.35201 0.047457 -0.032312 0.008153
9.21417 3.18482 11.40914 1.099861 -0.325919 -1.749694
6.97112 3.95283 4.55476 -0.039584 0.013334 0.021140
6.87114 4.24575 12.05250 0.022182 -0.010754 -0.024941
7.38561 0.95345 8.42688 -0.093330 0.026891 0.087476
6.50282 0.95454 15.24597 0.095075 -0.057155 -0.012810
4.94423 1.81539 7.91366 0.080170 0.017805 0.093948
3.83406 1.45023 15.50987 -0.192847 -0.112053 -0.051717
5.39188 4.76836 2.47371 -0.007409 -0.005176 -0.003017
5.71996 5.64559 10.25988 -0.191903 0.060240 -0.332188
8.04192 6.78240 5.88734 -0.032936 0.036999 0.011283
8.16620 7.00081 13.71257 0.174529 0.126598 -0.187603
6.37031 7.17392 2.51569 0.011410 0.020651 0.019027
6.31022 8.09821 9.62411 -0.005850 0.126589 -0.038836
8.65981 9.20799 6.59356 0.011731 -0.021869 0.027617
8.64249 9.53281 13.90458 -0.022377 0.064594 0.038038
9.59077 8.13619 4.28109 0.059246 -0.028077 0.025649
9.11864 8.07752 11.38299 -0.736794 0.400395 1.667851
7.07350 8.86620 4.48648 -0.049234 0.038760 0.006305
6.74728 8.83372 12.16370 0.019450 -0.010210 -0.016299
7.55532 6.06459 8.42570 -0.023359 -0.006695 0.003400
6.55165 5.63940 15.20698 -0.079327 -0.215473 -0.228764
5.06044 6.64361 7.82687 0.011953 0.022133 -0.037843
4.17493 5.70553 15.94364 -0.406409 0.076813 -0.259617
5.48641 3.33802 16.20238 0.118244 -0.132915 -0.104259
5.27474 2.59830 13.64136 -0.055896 -0.007396 -0.205691
8.07343 7.58120 16.36272 0.025345 0.035557 0.081175
1.18394 3.56535 15.77366 0.059458 0.039410 -0.004528
1.73993 6.27569 14.76050 0.257354 0.041654 0.337591
6.31211 5.03203 17.85465 -0.556920 0.600299 -0.482297
3.86741 6.50384 18.52258 -0.700515 0.497701 0.222255
0.99677 1.09538 2.51430 0.003230 -0.015797 -0.014596
1.93781 2.90544 1.70088 0.007548 -0.015704 -0.006545
0.92650 5.96792 2.56807 0.010051 0.010678 -0.012689
2.03831 7.68318 1.66149 0.000546 -0.016330 0.002115
5.76374 0.82128 2.53251 0.003394 -0.014779 -0.029350
6.70644 2.57656 1.67841 -0.000033 -0.011915 0.000126
5.76637 5.69054 2.53888 0.013677 0.017882 -0.013097
6.75992 7.42664 1.66255 0.003733 -0.020206 0.001652
5.99479 2.20944 13.10012 0.052984 -0.052188 -0.073116
0.78981 0.13314 14.50555 0.001809 0.019667 0.020339
7.48529 8.34886 16.27725 -0.012385 0.035969 0.007588
1.45426 2.62617 15.81638 0.024842 -0.064704 0.006022
1.19027 5.96768 15.50336 0.163459 -0.044840 0.142038
7.28466 5.16008 17.93735 -0.658247 0.141499 -0.242402
4.69339 6.03231 18.62935 0.921074 -0.406318 0.610385
3.80623 6.52431 17.55314 -0.426384 0.185638 -0.180489
-----------------------------------------------------------------------------------
total drift: 0.063722 0.082191 0.030306
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5507073632 eV
energy without entropy= -846.5623032279 energy(sigma->0) = -846.55457265
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.985 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.473 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.616 0.944 0.472 2.032
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.114
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.473 2.042
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.955 0.479 2.055
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 0.601 0.899 0.439 1.939
29 0.623 0.956 0.473 2.052
30 0.630 0.988 0.505 2.124
31 0.618 0.948 0.474 2.039
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 2.978 0.006 4.220
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 1.235 3.005 0.006 4.246
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.240 2.969 0.010 4.218
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.201
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 2.983 0.005 4.223
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 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.947 0.006 4.194
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
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 1.241 2.998 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.973 0.008 4.225
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 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 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.230 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.994 0.006 4.240
93 1.231 3.007 0.005 4.242
94 1.234 2.960 0.005 4.199
95 1.233 3.002 0.005 4.241
96 1.245 2.987 0.010 4.243
97 1.243 2.958 0.011 4.212
98 1.245 2.959 0.011 4.216
99 1.243 2.961 0.010 4.213
100 1.237 2.946 0.009 4.193
101 1.252 2.949 0.016 4.217
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 0.148 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 0.150 0.006 0.000 0.156
115 0.146 0.005 0.000 0.152
116 0.162 0.006 0.000 0.169
117 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 108.12 239.30 16.10 363.53
total amount of memory used by VASP MPI-rank0 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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): 1041.263
User time (sec): 852.136
System time (sec): 189.127
Elapsed time (sec): 1042.088
Maximum memory used (kb): 946004.
Average memory used (kb): N/A
Minor page faults: 296719
Major page faults: 0
Voluntary context switches: 21971