./iterations/neb0_image05_iter70_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 22:18:02
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 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.088 0.608- 55 1.63 45 1.63 35 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.345 0.536- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.334 0.591 0.617- 39 1.61 94 1.63 51 1.65 99 1.65
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 51 1.61 55 1.61 57 1.62 59 1.64
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.125 0.618- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.354 0.536- 72 1.58 70 1.61 74 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.658 0.653- 92 1.61 97 1.65 82 1.67 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 82 1.64 90 1.64 88 1.69 86 1.72
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.538 0.225 0.651- 95 1.61 78 1.63 96 1.66 76 1.69
31 0.568 0.518 0.706- 95 1.66 92 1.68 100 1.68 94 1.72 101 2.07
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.300 0.185 0.551- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.353 0.435 0.595- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.406 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.071 0.637- 111 0.97 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.382 0.688 0.563- 14 1.61 10 1.65
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.943 0.591- 14 1.61 3 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.184 0.862 0.519- 12 1.63 14 1.64
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.923 0.539 0.680- 29 1.66 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.783 0.203 0.557- 21 1.64 17 1.65
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.430 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.58 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.438 0.514- 21 1.61 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.108 0.653- 17 1.65 30 1.69
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.390 0.151 0.662- 30 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.720 0.586- 28 1.64 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.881 0.980 0.595- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.670 0.583 0.655- 24 1.61 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.430 0.597 0.673- 10 1.63 31 1.72
95 0.551 0.350 0.695- 30 1.61 31 1.66
96 0.539 0.270 0.583- 110 0.98 30 1.66
97 0.834 0.783 0.700- 112 0.97 24 1.65
98 0.121 0.368 0.673- 113 0.98 29 1.62
99 0.179 0.651 0.631- 114 0.97 10 1.65
100 0.675 0.521 0.762- 115 0.97 31 1.68
101 0.439 0.582 0.771- 116 0.99 117 1.00 31 2.07
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.613 0.227 0.561- 96 0.98
111 0.079 0.015 0.619- 45 0.97
112 0.773 0.860 0.695- 97 0.97
113 0.149 0.271 0.674- 98 0.98
114 0.128 0.610 0.663- 99 0.97
115 0.773 0.528 0.755- 100 0.97
116 0.503 0.627 0.798- 101 0.99
117 0.384 0.648 0.748- 101 1.00
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)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.301167790 0.087603120 0.608191690
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342811510 0.345414210 0.536262570
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.333644260 0.591181180 0.616567760
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344276100 0.838771820 0.539242510
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.810474300 0.124952140 0.617933280
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836353900 0.354231440 0.536305230
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.816260670 0.658137100 0.652529160
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838626930 0.856190610 0.545438150
0.964613360 0.388204270 0.650984500
0.537651010 0.224634150 0.650950120
0.567811450 0.517944760 0.706057220
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300311910 0.184614400 0.551236580
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.353361040 0.435251430 0.594702130
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195328780 0.406260320 0.513601780
0.264636230 0.071637870 0.356300840
0.149626270 0.070729810 0.636821850
0.011309780 0.146078830 0.336132900
0.896519270 0.232114970 0.658793400
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381604690 0.688017270 0.562555940
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374231000 0.943057230 0.591288050
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184426390 0.861735670 0.519448900
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.923246230 0.538680300 0.679901140
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.782880180 0.202546180 0.556619200
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921188210 0.429787970 0.585948310
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703650020 0.437535930 0.514336390
0.756106810 0.098888730 0.359836870
0.664924560 0.107660090 0.652848830
0.505562790 0.187344010 0.337930610
0.390337210 0.150672940 0.661623500
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834902380 0.719734720 0.586393040
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.880723060 0.979636420 0.595006530
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690511990 0.906859980 0.519229180
0.773522520 0.623413830 0.359786520
0.669724830 0.582954060 0.655084730
0.517488120 0.682834440 0.334225970
0.430229740 0.597043100 0.673453710
0.551165450 0.350286830 0.695103190
0.538900250 0.270108040 0.582630140
0.833988250 0.782544300 0.699558660
0.120912490 0.367861900 0.673242960
0.179005490 0.650590710 0.631031320
0.674863050 0.521346900 0.762494970
0.438607670 0.581832640 0.771108680
0.100458740 0.113454070 0.107461230
0.197031780 0.299209550 0.072740640
0.093246940 0.613493230 0.109756190
0.207345730 0.789519700 0.071059290
0.589663470 0.085324850 0.108238540
0.686406930 0.265457860 0.071781510
0.589933780 0.585027150 0.108510550
0.691895640 0.763191920 0.071104820
0.612719130 0.226690010 0.560564850
0.078974300 0.014752970 0.618988100
0.772514760 0.860451540 0.695124620
0.148520740 0.271268970 0.673931070
0.128185420 0.610217370 0.662649040
0.773178850 0.528457000 0.755436480
0.502590660 0.626688740 0.797852040
0.383645080 0.647561280 0.747896930
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)
0.12545864 0.12944061 0.38601512
0.37112779 0.12333916 0.30715086
0.30116779 0.08760312 0.60819169
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34281151 0.34541421 0.53626257
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33364426 0.59118118 0.61656776
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34427610 0.83877182 0.53924251
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81047430 0.12495214 0.61793328
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83635390 0.35423144 0.53630523
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81626067 0.65813710 0.65252916
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83862693 0.85619061 0.54543815
0.96461336 0.38820427 0.65098450
0.53765101 0.22463415 0.65095012
0.56781145 0.51794476 0.70605722
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30031191 0.18461440 0.55123658
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35336104 0.43525143 0.59470213
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19532878 0.40626032 0.51360178
0.26463623 0.07163787 0.35630084
0.14962627 0.07072981 0.63682185
0.01130978 0.14607883 0.33613290
0.89651927 0.23211497 0.65879340
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38160469 0.68801727 0.56255594
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37423100 0.94305723 0.59128805
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18442639 0.86173567 0.51944890
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92324623 0.53868030 0.67990114
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78288018 0.20254618 0.55661920
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92118821 0.42978797 0.58594831
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70365002 0.43753593 0.51433639
0.75610681 0.09888873 0.35983687
0.66492456 0.10766009 0.65284883
0.50556279 0.18734401 0.33793061
0.39033721 0.15067294 0.66162350
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83490238 0.71973472 0.58639304
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88072306 0.97963642 0.59500653
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69051199 0.90685998 0.51922918
0.77352252 0.62341383 0.35978652
0.66972483 0.58295406 0.65508473
0.51748812 0.68283444 0.33422597
0.43022974 0.59704310 0.67345371
0.55116545 0.35028683 0.69510319
0.53890025 0.27010804 0.58263014
0.83398825 0.78254430 0.69955866
0.12091249 0.36786190 0.67324296
0.17900549 0.65059071 0.63103132
0.67486305 0.52134690 0.76249497
0.43860767 0.58183264 0.77110868
0.10045874 0.11345407 0.10746123
0.19703178 0.29920955 0.07274064
0.09324694 0.61349323 0.10975619
0.20734573 0.78951970 0.07105929
0.58966347 0.08532485 0.10823854
0.68640693 0.26545786 0.07178151
0.58993378 0.58502715 0.10851055
0.69189564 0.76319192 0.07110482
0.61271913 0.22669001 0.56056485
0.07897430 0.01475297 0.61898810
0.77251476 0.86045154 0.69512462
0.14852074 0.27126897 0.67393107
0.12818542 0.61021737 0.66264904
0.77317885 0.52845700 0.75543648
0.50259066 0.62668874 0.79785204
0.38364508 0.64756128 0.74789693
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93467532 0.85363283 14.24852029
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34046505 3.36582659 12.56338789
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.25113644 5.76065860 14.44475218
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35473649 8.17326102 12.63320097
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.89752093 1.21757364 14.47674315
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14970003 3.45174451 12.56438731
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.95390517 6.41309851 15.28724435
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17184917 8.34299528 12.77835044
9.39950126 3.78278663 15.25105655
5.23904349 2.18890704 15.25025111
5.53293647 5.04701948 16.54128261
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92633535 1.79894179 12.91419420
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.44326305 4.24122921 13.93249120
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90334614 3.95873056 12.03249815
2.57870011 0.69806233 8.34730206
1.45800626 0.68921390 14.91925852
0.11020612 1.42343886 7.87481402
8.73597065 2.26180254 15.43400096
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.71847821 6.70426044 13.17938054
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64662662 9.18945143 13.85250722
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79710976 8.39702812 12.16948261
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.99640670 5.24907322 15.92850634
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.62863500 1.97367479 13.04029650
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97635270 4.18799151 13.72740950
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85659096 4.26349011 12.04970836
7.36774671 0.96360343 8.43014304
6.47923769 1.04907437 15.29473348
4.92636561 1.82553998 7.91693019
3.80357068 1.46820534 15.50030364
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13555596 7.01332543 13.73782850
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.58204733 9.54589076 13.93962258
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72856979 8.83673384 12.16433508
7.53745096 6.07474385 8.42896346
6.52601306 5.68049091 15.34711543
5.04256984 6.65375729 7.83013907
4.19229626 5.81777902 15.77745801
5.37073252 3.41330696 16.28465510
5.25121648 2.63201918 13.64967248
8.12664838 7.62536207 16.38903643
1.17820999 3.58456407 15.77252063
1.74428678 6.33956407 14.78359983
6.57608152 5.08017102 17.86348816
4.27393349 5.66956343 18.06528740
0.97890211 1.10553276 2.51756731
1.91994071 2.91559360 1.70414444
0.90862802 5.97807435 2.57133290
2.02044314 7.69333260 1.66475431
5.74586954 0.83143264 2.53577788
6.68856878 2.58670633 1.68167425
5.74850353 5.70069176 2.54215044
6.74205252 7.43678629 1.66582097
5.97053127 2.20894000 13.13273393
0.76955085 0.14375766 14.50145513
7.52763103 8.38451515 16.28515716
1.44723362 2.64333165 15.78864145
1.24907975 5.94615332 15.52432966
7.53410213 5.14945411 17.69812411
4.89740422 6.10665562 18.69182228
3.73836043 6.31004433 17.52148995
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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 1345
Maximum index for augmentation-charges 1363 (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 : 2901
total energy-change (2. order) : 0.4227017E+04 (-0.2387608E+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 = 46181.25181225
-Hartree energ DENC = -76289.35848144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21834346
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00909819
eigenvalues EBANDS = -1938.16348509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.01720377 eV
energy without entropy = 4227.00810558 energy(sigma->0) = 4227.01417104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4655597E+04 (-0.4559167E+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 = 46181.25181225
-Hartree energ DENC = -76289.35848144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21834346
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02168919
eigenvalues EBANDS = -6593.77324151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.57996164 eV
energy without entropy = -428.60165083 energy(sigma->0) = -428.58719137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139423E+03 (-0.5117108E+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 = 46181.25181225
-Hartree energ DENC = -76289.35848144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21834346
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06480115
eigenvalues EBANDS = -7107.75860556
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.52221374 eV
energy without entropy = -942.58701489 energy(sigma->0) = -942.54381412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1229998E+02 (-0.1225389E+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 = 46181.25181225
-Hartree energ DENC = -76289.35848144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21834346
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06959473
eigenvalues EBANDS = -7120.06338410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.82219869 eV
energy without entropy = -954.89179342 energy(sigma->0) = -954.84539694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4048285E+00 (-0.4043079E+00)
number of electron 560.0000110 magnetization
augmentation part 51.8913602 magnetization
Broyden mixing:
rms(total) = 0.81135E+01 rms(broyden)= 0.81079E+01
rms(prec ) = 0.84258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -76289.35848144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21834346
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06829156
eigenvalues EBANDS = -7120.46690946
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22702722 eV
energy without entropy = -955.29531878 energy(sigma->0) = -955.24979107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080950E+03 (-0.4698695E+02)
number of electron 560.0000098 magnetization
augmentation part 42.2594158 magnetization
Broyden mixing:
rms(total) = 0.37474E+01 rms(broyden)= 0.37451E+01
rms(prec ) = 0.37814E+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 = 46181.25181225
-Hartree energ DENC = -77611.80449059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.97072806
PAW double counting = 45838.25197007 -45441.58814794
entropy T*S EENTRO = 0.12935854
eigenvalues EBANDS = -5750.06038705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13198566 eV
energy without entropy = -847.26134420 energy(sigma->0) = -847.17510517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4365939E+00 (-0.1481645E+01)
number of electron 560.0000093 magnetization
augmentation part 41.5652855 magnetization
Broyden mixing:
rms(total) = 0.14678E+01 rms(broyden)= 0.14675E+01
rms(prec ) = 0.14982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
1.2742 1.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -77832.58803278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.12487922
PAW double counting = 65347.83821343 -64950.85702042
entropy T*S EENTRO = 0.07725068
eigenvalues EBANDS = -5540.25966518
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69539181 eV
energy without entropy = -846.77264249 energy(sigma->0) = -846.72114204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.4335219E+00 (-0.1287652E+00)
number of electron 560.0000094 magnetization
augmentation part 41.7789819 magnetization
Broyden mixing:
rms(total) = 0.62015E+00 rms(broyden)= 0.62010E+00
rms(prec ) = 0.63919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
1.0524 1.0524 2.2986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -77944.37867712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.98768686
PAW double counting = 75244.03303471 -74847.06673595
entropy T*S EENTRO = 0.05492082
eigenvalues EBANDS = -5431.86108250
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26186994 eV
energy without entropy = -846.31679076 energy(sigma->0) = -846.28017688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.9708984E-01 (-0.6140321E-01)
number of electron 560.0000092 magnetization
augmentation part 41.7340890 magnetization
Broyden mixing:
rms(total) = 0.14227E+00 rms(broyden)= 0.14197E+00
rms(prec ) = 0.15988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4119
2.4484 1.1398 1.1398 0.9197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -78067.69183636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.08975122
PAW double counting = 82377.28831756 -81980.82068173
entropy T*S EENTRO = 0.09498769
eigenvalues EBANDS = -5313.09430172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16478010 eV
energy without entropy = -846.25976778 energy(sigma->0) = -846.19644266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.2338009E-01 (-0.2388210E-01)
number of electron 560.0000094 magnetization
augmentation part 41.6839566 magnetization
Broyden mixing:
rms(total) = 0.11465E+00 rms(broyden)= 0.11416E+00
rms(prec ) = 0.13303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
2.5323 1.2645 1.0882 0.7695 0.6646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -78100.23057380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27038624
PAW double counting = 82791.18589977 -82394.77537156
entropy T*S EENTRO = 0.12037997
eigenvalues EBANDS = -5281.68110387
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14140001 eV
energy without entropy = -846.26177998 energy(sigma->0) = -846.18152667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.1228875E-01 (-0.1028909E-01)
number of electron 560.0000093 magnetization
augmentation part 41.6824022 magnetization
Broyden mixing:
rms(total) = 0.97442E-01 rms(broyden)= 0.96880E-01
rms(prec ) = 0.11794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1380
2.5204 1.4575 0.9779 0.9779 0.4472 0.4472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -78117.71447659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55126846
PAW double counting = 82861.83490669 -82465.39352435
entropy T*S EENTRO = 0.13130055
eigenvalues EBANDS = -5264.50756928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12911126 eV
energy without entropy = -846.26041182 energy(sigma->0) = -846.17287812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) : 0.8609201E-02 (-0.1712153E-02)
number of electron 560.0000093 magnetization
augmentation part 41.6792523 magnetization
Broyden mixing:
rms(total) = 0.73419E-01 rms(broyden)= 0.72857E-01
rms(prec ) = 0.86276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1000
2.5552 1.6502 0.9577 0.8883 0.7163 0.7163 0.2158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -78124.08537328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61078537
PAW double counting = 82694.12749387 -82297.65877045
entropy T*S EENTRO = 0.13305510
eigenvalues EBANDS = -5258.21667591
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12050206 eV
energy without entropy = -846.25355716 energy(sigma->0) = -846.16485376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.6903155E-02 (-0.2347378E-02)
number of electron 560.0000092 magnetization
augmentation part 41.6791622 magnetization
Broyden mixing:
rms(total) = 0.42992E-01 rms(broyden)= 0.42880E-01
rms(prec ) = 0.53088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1141
2.5851 2.1368 0.9920 0.9920 0.7560 0.7560 0.4461 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -78136.61679678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71423420
PAW double counting = 82530.87741138 -82134.36156801
entropy T*S EENTRO = 0.13644107
eigenvalues EBANDS = -5245.83230401
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11359891 eV
energy without entropy = -846.25003998 energy(sigma->0) = -846.15907927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.4178959E-02 (-0.1329459E-02)
number of electron 560.0000093 magnetization
augmentation part 41.6818479 magnetization
Broyden mixing:
rms(total) = 0.35777E-01 rms(broyden)= 0.35672E-01
rms(prec ) = 0.48047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1443
2.5432 2.5432 0.9838 0.9838 1.0261 1.0261 0.4829 0.4829 0.2263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -78150.66845149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79327243
PAW double counting = 82303.70880641 -81907.13776357
entropy T*S EENTRO = 0.13983770
eigenvalues EBANDS = -5231.91410468
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10941995 eV
energy without entropy = -846.24925765 energy(sigma->0) = -846.15603251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1995705E-02 (-0.6318062E-03)
number of electron 560.0000092 magnetization
augmentation part 41.6830881 magnetization
Broyden mixing:
rms(total) = 0.27763E-01 rms(broyden)= 0.27721E-01
rms(prec ) = 0.36126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
2.7287 2.5289 0.9942 0.9942 1.0875 1.0875 0.8456 0.4669 0.4669 0.2287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -78164.39953703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84838039
PAW double counting = 82163.39686535 -81766.79337288
entropy T*S EENTRO = 0.14261437
eigenvalues EBANDS = -5218.27135769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10742424 eV
energy without entropy = -846.25003861 energy(sigma->0) = -846.15496237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1675624E-03 (-0.5184483E-03)
number of electron 560.0000093 magnetization
augmentation part 41.6839550 magnetization
Broyden mixing:
rms(total) = 0.13882E-01 rms(broyden)= 0.13778E-01
rms(prec ) = 0.20494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
2.9317 2.5386 1.1459 1.1459 1.0467 1.0467 0.7806 0.6880 0.4562 0.4562
0.2282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -78173.14414005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88475943
PAW double counting = 82152.79259693 -81756.17878147
entropy T*S EENTRO = 0.14298247
eigenvalues EBANDS = -5209.57399235
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10759181 eV
energy without entropy = -846.25057427 energy(sigma->0) = -846.15525263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1654218E-02 (-0.1532238E-03)
number of electron 560.0000093 magnetization
augmentation part 41.6834025 magnetization
Broyden mixing:
rms(total) = 0.97145E-02 rms(broyden)= 0.96925E-02
rms(prec ) = 0.14696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
3.1276 2.5586 1.4818 1.1587 1.1587 1.1196 0.8902 0.8902 0.5850 0.4628
0.4628 0.2283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -78182.19434504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92022445
PAW double counting = 82149.11690114 -81752.49583290
entropy T*S EENTRO = 0.14435379
eigenvalues EBANDS = -5200.56953071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10924602 eV
energy without entropy = -846.25359982 energy(sigma->0) = -846.15736395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3256959E-02 (-0.1239293E-03)
number of electron 560.0000092 magnetization
augmentation part 41.6824303 magnetization
Broyden mixing:
rms(total) = 0.65344E-02 rms(broyden)= 0.64992E-02
rms(prec ) = 0.95706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
3.8307 2.5736 2.4181 1.0669 1.0669 1.0231 1.0231 0.8411 0.8411 0.4632
0.4632 0.5138 0.2283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -78191.51622820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94874057
PAW double counting = 82177.14637549 -81780.52439724
entropy T*S EENTRO = 0.14530826
eigenvalues EBANDS = -5191.28128510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11250298 eV
energy without entropy = -846.25781124 energy(sigma->0) = -846.16093907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3413428E-02 (-0.1025992E-03)
number of electron 560.0000093 magnetization
augmentation part 41.6821036 magnetization
Broyden mixing:
rms(total) = 0.83726E-02 rms(broyden)= 0.83204E-02
rms(prec ) = 0.10328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2986
4.5701 2.6284 2.4458 1.1399 1.1399 1.0412 1.0412 0.9219 0.9219 0.6596
0.2283 0.4596 0.4596 0.5235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -78198.68443368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96566168
PAW double counting = 82213.75077555 -81817.13023547
entropy T*S EENTRO = 0.14598127
eigenvalues EBANDS = -5184.13264901
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11591641 eV
energy without entropy = -846.26189768 energy(sigma->0) = -846.16457683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1801905E-02 (-0.4280697E-04)
number of electron 560.0000092 magnetization
augmentation part 41.6821543 magnetization
Broyden mixing:
rms(total) = 0.46174E-02 rms(broyden)= 0.46058E-02
rms(prec ) = 0.54596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3160
5.1215 2.7321 2.4644 1.2199 1.2199 1.0886 1.0886 0.9146 0.9146 0.7441
0.2283 0.4620 0.4620 0.5395 0.5395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -78202.21256128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97016167
PAW double counting = 82216.31781912 -81819.69782288
entropy T*S EENTRO = 0.14640296
eigenvalues EBANDS = -5180.61070115
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11771832 eV
energy without entropy = -846.26412128 energy(sigma->0) = -846.16651930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1161406E-02 (-0.1497269E-04)
number of electron 560.0000092 magnetization
augmentation part 41.6821378 magnetization
Broyden mixing:
rms(total) = 0.26128E-02 rms(broyden)= 0.25936E-02
rms(prec ) = 0.31635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3337
5.4182 2.7682 2.4650 1.5934 1.1202 1.1202 1.0540 1.0540 0.8512 0.8512
0.6811 0.6811 0.2283 0.4611 0.4611 0.5306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -78203.81096266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97026060
PAW double counting = 82220.03268507 -81823.41476231
entropy T*S EENTRO = 0.14629535
eigenvalues EBANDS = -5179.01137901
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11887972 eV
energy without entropy = -846.26517507 energy(sigma->0) = -846.16764484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.6424406E-03 (-0.5867029E-05)
number of electron 560.0000092 magnetization
augmentation part 41.6818288 magnetization
Broyden mixing:
rms(total) = 0.22632E-02 rms(broyden)= 0.22523E-02
rms(prec ) = 0.28112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4242
6.3110 2.9117 2.4701 2.1958 1.1648 1.1648 1.0817 1.0817 0.9852 0.9852
0.7472 0.7472 0.2283 0.6614 0.4615 0.4615 0.5532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -78204.54036681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97210851
PAW double counting = 82221.88178572 -81825.26502681
entropy T*S EENTRO = 0.14602389
eigenvalues EBANDS = -5178.28302991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11952216 eV
energy without entropy = -846.26554606 energy(sigma->0) = -846.16819679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5588139E-03 (-0.5161989E-05)
number of electron 560.0000092 magnetization
augmentation part 41.6820470 magnetization
Broyden mixing:
rms(total) = 0.15767E-02 rms(broyden)= 0.15703E-02
rms(prec ) = 0.18317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
6.6934 3.0173 2.5058 2.5058 1.1590 1.1590 1.1118 1.1118 0.9172 0.9172
0.8805 0.8805 0.2283 0.6693 0.6693 0.4617 0.4617 0.5553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -78205.17115318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97106973
PAW double counting = 82222.93369570 -81826.31716538
entropy T*S EENTRO = 0.14568252
eigenvalues EBANDS = -5177.65119360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12008098 eV
energy without entropy = -846.26576349 energy(sigma->0) = -846.16864182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.1648016E-03 (-0.2696755E-05)
number of electron 560.0000092 magnetization
augmentation part 41.6820395 magnetization
Broyden mixing:
rms(total) = 0.89094E-03 rms(broyden)= 0.88457E-03
rms(prec ) = 0.10255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4400
6.9811 3.0381 2.4785 2.4785 1.3177 1.3177 1.0113 1.0113 1.0561 1.0561
0.9707 0.9707 0.2283 0.4616 0.4616 0.6974 0.6974 0.5627 0.5627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -78205.37735473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97119104
PAW double counting = 82222.52196109 -81825.90543185
entropy T*S EENTRO = 0.14560701
eigenvalues EBANDS = -5177.44520159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12024578 eV
energy without entropy = -846.26585279 energy(sigma->0) = -846.16878145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.6805290E-04 (-0.7835491E-06)
number of electron 560.0000092 magnetization
augmentation part 41.6819760 magnetization
Broyden mixing:
rms(total) = 0.73308E-03 rms(broyden)= 0.73128E-03
rms(prec ) = 0.91414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4603
7.1938 3.2116 2.5194 2.5194 1.5083 1.5083 1.1626 1.1626 1.0357 1.0357
0.9096 0.9096 0.2283 0.7906 0.7906 0.4616 0.4616 0.6238 0.6238 0.5483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -78205.49127146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97185141
PAW double counting = 82221.92919774 -81825.31274115
entropy T*S EENTRO = 0.14559033
eigenvalues EBANDS = -5177.33192394
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12031383 eV
energy without entropy = -846.26590416 energy(sigma->0) = -846.16884394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6949433E-04 (-0.4265735E-06)
number of electron 560.0000092 magnetization
augmentation part 41.6819852 magnetization
Broyden mixing:
rms(total) = 0.53493E-03 rms(broyden)= 0.53332E-03
rms(prec ) = 0.64283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5145
7.7354 3.7765 2.7298 2.5085 1.9377 1.3835 1.1544 1.1544 1.0434 1.0434
0.9165 0.9165 0.9470 0.2283 0.7860 0.7860 0.4616 0.4616 0.6409 0.6409
0.5521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -78205.54672091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97195950
PAW double counting = 82221.34382323 -81824.72736232
entropy T*S EENTRO = 0.14546933
eigenvalues EBANDS = -5177.27653539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12038333 eV
energy without entropy = -846.26585265 energy(sigma->0) = -846.16887310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.4241100E-04 (-0.4806146E-06)
number of electron 560.0000092 magnetization
augmentation part 41.6820108 magnetization
Broyden mixing:
rms(total) = 0.25911E-03 rms(broyden)= 0.25495E-03
rms(prec ) = 0.32777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5383
7.9202 4.1803 2.6954 2.5841 2.2195 1.1802 1.1802 1.2600 1.1202 1.1202
0.9212 0.9212 0.9222 0.9222 0.9368 0.2283 0.7703 0.4616 0.4616 0.6421
0.6421 0.5522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -78205.62504719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97201800
PAW double counting = 82221.17088160 -81824.55429397
entropy T*S EENTRO = 0.14531306
eigenvalues EBANDS = -5177.19828048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12042574 eV
energy without entropy = -846.26573879 energy(sigma->0) = -846.16886342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8581454E-05 (-0.3386076E-06)
number of electron 560.0000092 magnetization
augmentation part 41.6820108 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.25181225
-Hartree energ DENC = -78205.66285189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97195119
PAW double counting = 82221.10036794 -81824.48369204
entropy T*S EENTRO = 0.14521256
eigenvalues EBANDS = -5177.16040531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12043432 eV
energy without entropy = -846.26564687 energy(sigma->0) = -846.16883850
--------------------------------------------------------------------------------------------------------
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 -90.0316 2 -90.0386 3 -90.1272 4 -89.8409 5 -89.8421
6 -90.0259 7 -90.2440 8 -89.9404 9 -89.9793 10 -89.8843
11 -89.8411 12 -90.1467 13 -90.0218 14 -90.0348 15 -90.1550
16 -90.0008 17 -90.9948 18 -89.8443 19 -90.1108 20 -89.9956
21 -90.2540 22 -89.9280 23 -89.9133 24 -90.4252 25 -89.8453
26 -90.2607 27 -90.0035 28 -90.9983 29 -90.6848 30 -90.4680
31 -90.5958 32 -75.3945 33 -76.0476 34 -75.9102 35 -75.9753
36 -76.3947 37 -75.8700 38 -75.8988 39 -75.7101 40 -75.9048
41 -76.0355 42 -75.9273 43 -75.6008 44 -75.9045 45 -76.2363
46 -75.8832 47 -76.6289 48 -75.3726 49 -75.8094 50 -75.8558
51 -75.9343 52 -76.3837 53 -75.9459 54 -75.9204 55 -76.1046
56 -75.9094 57 -76.0187 58 -75.9214 59 -76.0722 60 -75.8470
61 -75.8178 62 -76.4579 63 -75.3841 64 -76.2076 65 -75.8735
66 -76.7154 67 -76.4266 68 -76.1345 69 -75.8705 70 -76.4627
71 -75.9253 72 -76.1342 73 -75.9188 74 -76.2495 75 -75.9477
76 -76.5266 77 -75.9953 78 -76.1952 79 -75.3779 80 -75.7862
81 -75.8453 82 -76.3084 83 -76.4313 84 -75.9096 85 -75.9003
86 -76.6968 87 -75.9304 88 -76.2406 89 -75.9282 90 -76.1713
91 -75.8654 92 -75.7800 93 -75.8774 94 -75.7938 95 -76.1860
96 -76.3209 97 -76.1529 98 -76.3113 99 -75.8998 100 -75.5439
101 -77.7724 102 -38.8780 103 -40.6295 104 -38.8887 105 -40.6138
106 -38.8609 107 -40.6545 108 -38.8755 109 -40.6617 110 -40.2671
111 -40.2710 112 -40.4580 113 -40.1885 114 -40.0202 115 -39.8443
116 -41.0917 117 -40.8816
E-fermi : -2.2216 XC(G=0): -6.1289 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4307 2.00000
2 -22.2174 2.00000
3 -21.6669 2.00000
4 -21.5997 2.00000
5 -21.4814 2.00000
6 -21.4388 2.00000
7 -21.3439 2.00000
8 -21.2943 2.00000
9 -21.2672 2.00000
10 -21.2386 2.00000
11 -21.2020 2.00000
12 -21.1878 2.00000
13 -21.1742 2.00000
14 -21.1545 2.00000
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27 -20.4942 2.00000
28 -20.4195 2.00000
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31 -20.2580 2.00000
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35 -20.1679 2.00000
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60 -19.5543 2.00000
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63 -19.5319 2.00000
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91 -9.5127 2.00000
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99 -8.6551 2.00000
100 -8.5796 2.00000
101 -8.5229 2.00000
102 -8.4801 2.00000
103 -8.4318 2.00000
104 -8.3429 2.00000
105 -8.3234 2.00000
106 -8.2472 2.00000
107 -8.1878 2.00000
108 -8.0935 2.00000
109 -8.0451 2.00000
110 -7.9449 2.00000
111 -7.9385 2.00000
112 -7.9109 2.00000
113 -7.8706 2.00000
114 -7.8475 2.00000
115 -7.7993 2.00000
116 -7.7886 2.00000
117 -7.7386 2.00000
118 -7.7305 2.00000
119 -7.7040 2.00000
120 -7.6754 2.00000
121 -7.6569 2.00000
122 -7.6217 2.00000
123 -7.5833 2.00000
124 -7.5718 2.00000
125 -7.5272 2.00000
126 -7.5122 2.00000
127 -7.4675 2.00000
128 -7.4527 2.00000
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130 -7.3934 2.00000
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132 -7.3065 2.00000
133 -7.2683 2.00000
134 -7.2565 2.00000
135 -7.2389 2.00000
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139 -7.0203 2.00000
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146 -5.6617 2.00000
147 -5.6194 2.00000
148 -5.5844 2.00000
149 -5.5164 2.00000
150 -5.4742 2.00000
151 -5.4389 2.00000
152 -5.4092 2.00000
153 -5.3473 2.00000
154 -5.3126 2.00000
155 -5.2803 2.00000
156 -5.2594 2.00000
157 -5.2495 2.00000
158 -5.2271 2.00000
159 -5.2182 2.00000
160 -5.1880 2.00000
161 -5.1629 2.00000
162 -5.1546 2.00000
163 -5.1119 2.00000
164 -5.0838 2.00000
165 -5.0681 2.00000
166 -5.0426 2.00000
167 -5.0241 2.00000
168 -4.9909 2.00000
169 -4.9531 2.00000
170 -4.8977 2.00000
171 -4.8796 2.00000
172 -4.8477 2.00000
173 -4.8181 2.00000
174 -4.7979 2.00000
175 -4.7880 2.00000
176 -4.7567 2.00000
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178 -4.7311 2.00000
179 -4.6828 2.00000
180 -4.6443 2.00000
181 -4.6380 2.00000
182 -4.6153 2.00000
183 -4.5857 2.00000
184 -4.5828 2.00000
185 -4.5617 2.00000
186 -4.5158 2.00000
187 -4.5016 2.00000
188 -4.4706 2.00000
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190 -4.4585 2.00000
191 -4.4468 2.00000
192 -4.4383 2.00000
193 -4.3886 2.00000
194 -4.3684 2.00000
195 -4.3457 2.00000
196 -4.3220 2.00000
197 -4.3195 2.00000
198 -4.2908 2.00000
199 -4.2537 2.00000
200 -4.2387 2.00000
201 -4.2126 2.00000
202 -4.1963 2.00000
203 -4.1716 2.00000
204 -4.1277 2.00000
205 -4.0881 2.00000
206 -4.0808 2.00000
207 -4.0613 2.00000
208 -4.0430 2.00000
209 -4.0326 2.00000
210 -4.0178 2.00000
211 -3.9860 2.00000
212 -3.9614 2.00000
213 -3.9533 2.00000
214 -3.9396 2.00000
215 -3.8963 2.00000
216 -3.8500 2.00000
217 -3.8175 2.00000
218 -3.8087 2.00000
219 -3.7808 2.00000
220 -3.7490 2.00000
221 -3.7293 2.00000
222 -3.7154 2.00000
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224 -3.6784 2.00000
225 -3.6674 2.00000
226 -3.6243 2.00000
227 -3.6009 2.00000
228 -3.5756 2.00000
229 -3.5478 2.00000
230 -3.5311 2.00000
231 -3.5222 2.00000
232 -3.5103 2.00000
233 -3.4857 2.00000
234 -3.4819 2.00000
235 -3.4719 2.00000
236 -3.4170 2.00000
237 -3.3867 2.00000
238 -3.3496 2.00000
239 -3.3360 2.00000
240 -3.3212 2.00000
241 -3.2908 2.00000
242 -3.2869 2.00000
243 -3.2717 2.00000
244 -3.2399 2.00000
245 -3.2143 2.00000
246 -3.2052 2.00000
247 -3.1732 2.00000
248 -3.1470 2.00000
249 -3.1381 2.00000
250 -3.0982 2.00000
251 -3.0803 2.00000
252 -3.0681 2.00000
253 -3.0456 2.00000
254 -3.0431 2.00000
255 -3.0034 2.00000
256 -2.9740 2.00000
257 -2.9280 2.00001
258 -2.9196 2.00001
259 -2.8844 2.00003
260 -2.8782 2.00004
261 -2.8628 2.00006
262 -2.8543 2.00007
263 -2.8171 2.00021
264 -2.8014 2.00032
265 -2.7745 2.00065
266 -2.7644 2.00084
267 -2.7149 2.00268
268 -2.6646 2.00751
269 -2.6450 2.01075
270 -2.5815 2.02888
271 -2.5756 2.03120
272 -2.5191 2.05639
273 -2.4857 2.06843
274 -2.4689 2.07087
275 -2.4553 2.06987
276 -2.4144 2.04193
277 -2.3758 1.96464
278 -2.3554 1.89716
279 -2.3173 1.71633
280 -2.3136 1.69487
281 2.6089 -0.00000
282 3.1685 0.00000
283 3.5082 0.00000
284 3.9244 0.00000
285 4.4130 0.00000
286 4.4431 0.00000
287 4.4744 0.00000
288 4.5573 0.00000
289 4.6503 0.00000
290 4.8244 0.00000
291 4.8675 0.00000
292 5.0103 0.00000
293 5.1557 0.00000
294 5.1813 0.00000
295 5.3496 0.00000
296 5.3714 0.00000
297 5.4136 0.00000
298 5.4840 0.00000
299 5.5244 0.00000
300 5.5775 0.00000
301 5.5900 0.00000
302 5.6547 0.00000
303 5.7359 0.00000
304 5.8499 0.00000
305 5.8561 0.00000
306 5.9059 0.00000
307 5.9535 0.00000
308 5.9997 0.00000
309 6.0972 0.00000
310 6.1315 0.00000
311 6.2278 0.00000
312 6.2873 0.00000
313 6.3519 0.00000
314 6.4069 0.00000
315 6.4289 0.00000
316 6.4574 0.00000
317 6.4730 0.00000
318 6.5186 0.00000
319 6.5667 0.00000
320 6.5880 0.00000
321 6.6154 0.00000
322 6.6579 0.00000
323 6.6799 0.00000
324 6.6893 0.00000
325 6.7113 0.00000
326 6.7571 0.00000
327 6.8175 0.00000
328 6.8369 0.00000
329 6.8488 0.00000
330 6.9181 0.00000
331 6.9301 0.00000
332 6.9443 0.00000
333 6.9924 0.00000
334 7.0333 0.00000
335 7.0913 0.00000
336 7.1039 0.00000
337 7.1134 0.00000
338 7.1205 0.00000
339 7.1557 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4301 2.00000
2 -22.1996 2.00000
3 -21.7423 2.00000
4 -21.5169 2.00000
5 -21.4713 2.00000
6 -21.4061 2.00000
7 -21.3825 2.00000
8 -21.3440 2.00000
9 -21.2894 2.00000
10 -21.2096 2.00000
11 -21.1788 2.00000
12 -21.1543 2.00000
13 -21.1441 2.00000
14 -21.0776 2.00000
15 -21.0749 2.00000
16 -21.0397 2.00000
17 -21.0312 2.00000
18 -20.9590 2.00000
19 -20.9313 2.00000
20 -20.7162 2.00000
21 -20.6928 2.00000
22 -20.6803 2.00000
23 -20.6608 2.00000
24 -20.6100 2.00000
25 -20.4967 2.00000
26 -20.4764 2.00000
27 -20.4400 2.00000
28 -20.4092 2.00000
29 -20.3849 2.00000
30 -20.3486 2.00000
31 -20.3111 2.00000
32 -20.2544 2.00000
33 -20.1932 2.00000
34 -20.1538 2.00000
35 -20.0945 2.00000
36 -20.0845 2.00000
37 -20.0711 2.00000
38 -20.0335 2.00000
39 -20.0007 2.00000
40 -19.9712 2.00000
41 -19.9286 2.00000
42 -19.8993 2.00000
43 -19.8452 2.00000
44 -19.8255 2.00000
45 -19.8054 2.00000
46 -19.7759 2.00000
47 -19.7603 2.00000
48 -19.7368 2.00000
49 -19.7221 2.00000
50 -19.7041 2.00000
51 -19.6822 2.00000
52 -19.6382 2.00000
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54 -19.6219 2.00000
55 -19.6056 2.00000
56 -19.5856 2.00000
57 -19.5805 2.00000
58 -19.5736 2.00000
59 -19.5664 2.00000
60 -19.5565 2.00000
61 -19.5512 2.00000
62 -19.5473 2.00000
63 -19.5432 2.00000
64 -19.5225 2.00000
65 -19.5028 2.00000
66 -19.4888 2.00000
67 -19.4688 2.00000
68 -19.4658 2.00000
69 -19.3915 2.00000
70 -19.2204 2.00000
71 -11.2400 2.00000
72 -11.1383 2.00000
73 -10.9985 2.00000
74 -10.8897 2.00000
75 -10.7977 2.00000
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77 -10.4883 2.00000
78 -10.4424 2.00000
79 -10.4352 2.00000
80 -10.3950 2.00000
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84 -10.2517 2.00000
85 -10.1554 2.00000
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87 -9.7700 2.00000
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90 -9.4257 2.00000
91 -9.0907 2.00000
92 -9.0650 2.00000
93 -9.0478 2.00000
94 -9.0123 2.00000
95 -8.9284 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ 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 57749.14922 57515.99253-69084.07844 7.34746 340.04955 -123.74193
Hartree 67791.26728 67319.59240-56905.10821 51.31984 367.26612 -72.68404
E(xc) -2610.71692 -2609.31933 -2610.81944 0.65721 -0.22330 -0.46900
Local ************************118078.17194 -41.57435 -723.12486 166.19654
n-local -802.31270 -796.63255 -782.88226 -9.28360 -3.13604 1.63981
augment 335.64953 331.51517 330.53443 0.14111 1.35029 1.75545
Kinetic 10534.50647 10466.46347 10449.56780 1.62869 19.42964 26.96869
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.5342646 -25.4128391 -41.0169928 10.2363614 1.6113825 -0.3344840
in kB -14.0693907 -18.3033848 -29.5421460 7.3726537 1.1605848 -0.2409093
external PRESSURE = -20.6383072 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
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.115E+02 -.144E+03 -.320E+03 0.465E+01 0.165E+03 0.334E+03 0.707E+01 -.213E+02 -.135E+02 -.399E-04 -.442E-03 0.830E-03
-.314E+02 0.591E+02 0.147E+03 0.366E+02 -.742E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.932E-03 0.868E-05 0.139E-02
0.122E+02 0.208E+03 -.911E+03 -.187E+02 -.230E+03 0.927E+03 0.639E+01 0.223E+02 -.159E+02 0.243E-03 0.116E-02 0.149E-02
-.148E+02 -.615E+02 0.291E+03 0.183E+02 0.778E+02 -.300E+03 -.338E+01 -.163E+02 0.897E+01 0.226E-04 -.172E-03 0.120E-02
0.740E+02 0.127E+03 -.994E+03 -.865E+02 -.130E+03 0.102E+04 0.124E+02 0.288E+01 -.287E+02 0.123E-02 0.127E-02 0.913E-03
0.707E+02 -.471E+02 0.905E+03 -.928E+02 0.412E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 0.229E-04 -.301E-03 0.279E-03
0.451E+02 -.585E+02 -.109E+03 -.562E+02 0.707E+02 0.124E+03 0.108E+02 -.122E+02 -.154E+02 0.241E-03 -.887E-04 0.460E-03
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.505E-03 0.360E-03 0.160E-02
-.247E+02 0.572E+01 -.493E+03 0.265E+02 -.216E+02 0.483E+03 -.174E+01 0.157E+02 0.999E+01 -.633E-03 -.138E-03 0.176E-02
-.551E+02 0.820E+02 0.857E+03 0.507E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 0.832E-04 0.687E-03 0.187E-03
-.613E+02 -.368E+02 0.814E+02 0.764E+02 0.488E+02 -.944E+02 -.151E+02 -.119E+02 0.129E+02 -.486E-03 0.379E-03 0.814E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.419E-03 0.303E-03 0.145E-02
-.103E+03 0.580E+02 -.651E+03 0.120E+03 -.663E+02 0.659E+03 -.170E+02 0.831E+01 -.786E+01 -.861E-03 0.279E-03 0.114E-02
0.452E+01 0.490E+02 0.702E+03 -.459E+01 -.641E+02 -.706E+03 0.165E+00 0.151E+02 0.359E+01 0.332E-03 0.341E-03 0.867E-03
0.458E+02 0.615E+02 -.183E+03 -.600E+02 -.754E+02 0.167E+03 0.133E+02 0.143E+02 0.173E+02 -.779E-03 0.336E-03 0.720E-03
0.113E+01 -.921E+02 0.655E+03 -.330E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.372E-03 0.359E-03 0.138E-02
0.221E+02 0.147E+02 -.389E+03 -.320E+02 -.855E+01 0.401E+03 0.100E+02 -.619E+01 -.121E+02 -.643E-04 0.376E-03 0.548E-03
-.365E+02 0.227E+02 0.128E+03 0.462E+02 -.301E+02 -.113E+03 -.971E+01 0.739E+01 -.145E+02 -.106E-02 0.673E-04 0.142E-02
0.292E+02 -.913E+02 -.624E+03 -.434E+02 0.872E+02 0.605E+03 0.140E+02 0.384E+01 0.194E+02 0.101E-02 -.121E-02 0.495E-02
-.233E+02 -.528E+02 0.302E+03 0.290E+02 0.659E+02 -.314E+03 -.568E+01 -.131E+02 0.113E+02 -.122E-03 0.296E-03 0.121E-02
0.828E+02 -.172E+03 -.804E+03 -.838E+02 0.185E+03 0.815E+03 0.834E+00 -.121E+02 -.113E+02 0.176E-02 -.131E-02 0.285E-02
0.174E+02 0.114E+03 -.938E+03 -.173E+02 -.119E+03 0.956E+03 -.115E+00 0.423E+01 -.180E+02 0.238E-02 0.120E-02 0.358E-02
-.271E+01 0.521E+01 -.487E+03 -.185E+02 0.175E+02 0.479E+03 0.210E+02 -.227E+02 0.818E+01 0.928E-03 -.362E-04 0.181E-02
-.898E+02 -.169E+03 -.945E+03 0.118E+03 0.162E+03 0.971E+03 -.278E+02 0.672E+01 -.269E+02 -.150E-02 -.182E-02 0.187E-02
-.913E+02 0.884E+01 -.923E+03 0.113E+03 0.222E+02 0.934E+03 -.215E+02 -.310E+02 -.109E+02 -.979E-03 0.571E-04 0.197E-02
0.968E+02 -.159E+03 -.723E+03 -.107E+03 0.187E+03 0.699E+03 0.106E+02 -.273E+02 0.234E+02 -.872E-04 -.699E-03 0.128E-02
-.935E+02 0.882E+01 -.937E+03 0.748E+02 -.126E+02 0.968E+03 0.184E+02 0.415E+01 -.300E+02 0.826E-03 -.466E-03 0.703E-03
0.156E+03 -.399E+02 -.861E+03 -.167E+03 0.204E+01 0.864E+03 0.107E+02 0.378E+02 -.229E+01 0.339E-02 -.185E-02 0.248E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.686E+01 -.537E+00 -.124E-04 -.138E-03 -.101E-03
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.225E-04 -.972E-04 -.272E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.126E+00 0.107E-03 0.201E-03 -.117E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.202E-04 0.117E-03 -.183E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.480E+00 0.691E-05 0.750E-04 0.456E-05
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.951E-04 -.102E-03 -.316E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.161E-03 0.485E-03 0.818E-04
-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.827E-04 0.990E-04 -.215E-03
-.332E+02 0.416E+02 -.292E+02 0.390E+02 -.449E+02 0.248E+02 -.568E+01 0.330E+01 0.434E+01 0.554E-04 0.188E-04 0.212E-03
0.470E+02 0.542E+02 -.953E+02 -.532E+02 -.590E+02 0.919E+02 0.598E+01 0.465E+01 0.336E+01 -.124E-03 0.100E-03 0.158E-03
0.475E+02 -.767E+02 -.145E+03 -.524E+02 0.833E+02 0.144E+03 0.499E+01 -.655E+01 0.646E+00 -.619E-04 -.205E-03 0.259E-03
-.242E+02 0.758E+02 -.159E+03 0.267E+02 -.836E+02 0.160E+03 -.242E+01 0.779E+01 -.249E+00 -.915E-04 0.122E-03 0.287E-03
0.331E+02 0.209E+01 -.196E+03 -.375E+02 -.528E+01 0.202E+03 0.437E+01 0.318E+01 -.623E+01 -.123E-03 -.114E-03 0.279E-03
-.922E+02 -.348E+01 -.145E+03 0.100E+03 0.404E+01 0.144E+03 -.810E+01 -.577E+00 0.111E+01 -.920E-03 -.196E-03 0.317E-03
-.339E+02 -.547E+02 -.176E+03 0.388E+02 0.579E+02 0.181E+03 -.525E+01 -.327E+01 -.521E+01 0.624E-03 -.474E-03 -.398E-03
0.668E+02 -.760E+02 -.111E+03 -.707E+02 0.804E+02 0.107E+03 0.431E+01 -.472E+01 0.444E+01 0.409E-03 -.346E-03 0.304E-03
-----------------------------------------------------------------------------------------------
-.104E+03 -.860E+02 0.842E+02 -.171E-12 -.128E-12 0.483E-12 0.104E+03 0.860E+02 -.843E+02 0.847E-02 -.400E-02 0.108E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.018139 0.055517 0.006791
3.61639 1.20186 7.19583 -0.058457 -0.048457 0.013692
2.93468 0.85363 14.24852 0.093243 -0.172390 0.072504
0.95336 3.86737 3.50655 -0.030239 0.007701 0.099811
0.88511 3.71588 10.83686 -0.266263 0.376503 -0.827325
3.39957 3.60760 5.35624 0.015826 0.009915 0.073251
3.34047 3.36583 12.56339 0.028120 0.003965 -0.195977
1.23036 6.14443 8.94875 -0.054096 -0.135984 0.145660
3.67381 6.07690 7.18436 0.014401 0.020487 0.121899
3.25114 5.76066 14.44475 0.058686 0.181123 -0.147388
1.08088 8.72505 3.43409 0.006007 -0.004547 0.104575
0.83505 8.52989 10.86021 0.304934 -0.208750 -0.060437
3.47900 8.48857 5.35309 0.002209 -0.053383 0.107969
3.35474 8.17326 12.63320 -0.264671 -0.043968 -0.609440
6.06295 1.68164 9.06016 0.065190 -0.080449 -0.229165
8.44711 0.95776 7.22042 0.073568 -0.003780 -0.014514
7.89752 1.21757 14.47674 -0.065814 -0.134160 -0.236880
5.78885 3.58967 3.47989 0.004595 0.011733 0.077055
5.82152 4.13223 10.79981 -0.196180 0.911972 -0.286552
8.22723 3.38064 5.37634 0.029674 0.005970 0.092468
8.14970 3.45174 12.56439 -0.273044 0.120405 -0.394205
6.13485 6.60862 9.02305 -0.056664 -0.068259 0.130000
8.50944 5.88563 7.14719 0.012204 0.044971 0.100146
7.95391 6.41310 15.28724 0.277537 0.299090 -0.225220
5.86005 8.46696 3.45793 0.001560 0.018511 0.101548
5.72428 9.00627 10.85230 0.361928 -0.700339 0.514646
8.32562 8.27961 5.30484 0.009170 -0.019880 0.115312
8.17185 8.34300 12.77835 -0.113296 0.226318 -0.332966
9.39950 3.78279 15.25106 -0.085047 0.084259 -0.116602
5.23904 2.18891 15.25025 0.105995 -0.168858 -0.202593
5.53294 5.04702 16.54128 -0.025836 0.087971 -0.341869
0.67119 0.16173 2.42132 -0.005538 -0.012342 -0.042296
0.76780 0.29346 10.27278 -0.093163 -0.005282 -0.019277
2.91128 2.35946 6.28834 -0.002315 0.038276 -0.020655
2.92634 1.79894 12.91419 0.007784 0.109128 -0.103304
1.47831 2.63152 2.52086 0.014364 0.002048 -0.049880
1.49556 2.70844 9.72226 -0.030412 -0.126511 -0.054275
4.04844 4.78404 6.27610 0.011000 -0.113891 -0.067555
3.44326 4.24123 13.93249 -0.002977 0.030175 0.103961
4.50654 3.02370 4.31286 0.063596 -0.023905 -0.051775
4.34341 3.66693 11.26079 -0.573735 -0.716857 1.253496
2.14386 4.25717 4.55451 -0.079395 0.020457 -0.058055
1.90335 3.95873 12.03250 0.184177 -0.058062 0.152827
2.57870 0.69806 8.34730 0.033166 0.000529 -0.024817
1.45801 0.68921 14.91926 0.103124 0.130027 0.082058
0.11021 1.42344 7.87481 -0.025246 0.023989 -0.028162
8.73597 2.26180 15.43400 0.058745 0.086507 0.108195
0.46855 5.08377 2.57039 0.014353 -0.001642 -0.025748
0.66453 5.14960 10.10374 -0.267292 0.137326 -0.392502
2.97805 7.24526 6.28421 -0.024452 0.086796 -0.073296
3.71848 6.70426 13.17938 -0.041242 -0.439071 0.321843
1.58928 7.44464 2.49881 0.010539 -0.015893 -0.044328
1.37728 7.59736 9.65529 -0.048499 0.091060 -0.010047
4.08337 9.68223 6.28579 0.016247 -0.060012 -0.042274
3.64663 9.18945 13.85251 -0.006077 0.380412 0.369371
4.61780 7.90053 4.34818 0.060397 0.008851 -0.048525
4.25961 8.49336 11.33067 0.239649 0.134199 -0.223631
2.24916 9.12422 4.50229 -0.072802 0.025656 -0.059589
1.79711 8.39703 12.16948 0.237812 0.017298 0.179957
2.67365 5.63953 8.39714 0.036361 0.016021 -0.063764
0.25361 6.27231 7.66067 -0.001523 0.044195 -0.076249
8.99641 5.24907 15.92851 0.013437 0.019141 0.059031
5.41072 9.63904 2.44869 0.024293 -0.013237 -0.037430
5.58200 0.79556 10.34351 0.072363 -0.033647 0.256092
7.93904 1.91280 6.00913 -0.026949 0.065611 -0.028705
7.62863 1.97367 13.04030 -0.004030 -0.065392 0.154517
6.31234 2.32119 2.53686 -0.009458 -0.008290 -0.039452
6.39338 3.17739 9.61049 0.068037 -0.055090 0.210484
8.53974 4.34863 6.64330 -0.014555 -0.110897 -0.089532
8.97635 4.18799 13.72741 0.129850 0.075051 0.218368
9.47558 3.22251 4.35528 0.092545 -0.017407 -0.079294
9.19630 3.19497 11.41241 1.014335 -0.312346 -1.629807
6.95325 3.96298 4.55802 -0.067626 0.018873 -0.054040
6.85659 4.26349 12.04971 0.253364 -0.143384 0.166474
7.36775 0.96360 8.43014 -0.098553 0.029870 0.069199
6.47924 1.04907 15.29473 -0.164968 0.101165 0.047276
4.92637 1.82554 7.91693 0.045874 0.018578 0.059955
3.80357 1.46821 15.50030 -0.040503 -0.000261 0.019767
5.37401 4.77851 2.47698 0.013553 0.011648 -0.052299
5.70209 5.65574 10.26315 -0.222111 0.041024 -0.347258
8.02405 6.79255 5.89061 -0.021038 0.079024 -0.070351
8.13556 7.01333 13.73783 0.088555 -0.213079 0.234802
6.35244 7.18407 2.51896 0.016684 0.001667 -0.040103
6.29235 8.10836 9.62738 -0.017487 0.124635 -0.057445
8.64195 9.21814 6.59683 0.002221 -0.067395 -0.058085
8.58205 9.54589 13.93962 0.058787 0.096892 0.050718
9.57290 8.14634 4.28435 0.100796 -0.006657 -0.079093
9.10077 8.08767 11.38626 -0.908549 0.421106 1.984749
7.05564 8.87635 4.48975 -0.087142 0.048039 -0.080470
6.72857 8.83673 12.16434 0.137349 -0.029169 0.105637
7.53745 6.07474 8.42896 0.002073 -0.017205 -0.031372
6.52601 5.68049 15.34712 -0.111979 -0.240889 -0.213774
5.04257 6.65376 7.83014 -0.029109 0.016043 -0.085740
4.19230 5.81778 15.77746 -0.211458 0.110094 0.144562
5.37073 3.41331 16.28466 0.035948 0.151208 0.002770
5.25122 2.63202 13.64967 -0.142349 0.077754 0.184287
8.12665 7.62536 16.38904 -0.004533 -0.094887 -0.073693
1.17821 3.58456 15.77252 0.065890 -0.004427 0.024345
1.74429 6.33956 14.78360 0.365019 -0.130438 0.056476
6.57608 5.08017 17.86349 -0.272397 0.332295 0.113742
4.27393 5.66956 18.06529 0.127388 -0.084283 0.161899
0.97890 1.10553 2.51757 -0.000629 -0.007305 0.008019
1.91994 2.91559 1.70414 0.005826 -0.010236 0.024354
0.90863 5.97807 2.57133 -0.003479 -0.014432 0.013279
2.02044 7.69333 1.66475 -0.000276 -0.009673 0.042032
5.74587 0.83143 2.53578 0.000896 -0.017370 -0.009900
6.68857 2.58671 1.68167 0.000525 -0.004049 0.028012
5.74850 5.70069 2.54215 0.005042 -0.012235 0.009608
6.74205 7.43679 1.66582 0.008256 -0.014324 0.035621
5.97053 2.20894 13.13273 0.081446 -0.015272 -0.062617
0.76955 0.14376 14.50146 -0.174337 -0.128334 -0.103167
7.52763 8.38452 16.28516 0.071321 0.000931 -0.005224
1.44723 2.64333 15.78864 0.074733 -0.032557 0.007966
1.24908 5.94615 15.52433 0.025112 -0.009103 0.042258
7.53410 5.14945 17.69812 -0.195110 -0.015218 -0.147261
4.89740 6.10666 18.69182 -0.320223 -0.070386 -0.187077
3.73836 6.31004 17.52149 0.373581 -0.264464 0.478993
-----------------------------------------------------------------------------------
total drift: 0.050274 0.033899 0.042696
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1204343176 eV
energy without entropy= -846.2656468734 energy(sigma->0) = -846.16883850
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.502 2.118
4 0.627 0.982 0.504 2.113
5 0.625 1.001 0.534 2.160
6 0.619 0.975 0.509 2.103
7 0.605 0.928 0.474 2.007
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.972 0.496 2.091
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.626 0.996 0.526 2.148
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.950 0.475 2.044
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.520 2.129
20 0.617 0.981 0.520 2.118
21 0.636 1.030 0.555 2.220
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.620 0.944 0.468 2.032
25 0.629 0.982 0.501 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.980 0.519 2.116
28 0.599 0.889 0.430 1.919
29 0.624 0.960 0.477 2.061
30 0.623 0.965 0.486 2.074
31 0.590 0.876 0.433 1.899
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.975 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.007 0.006 4.249
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 1.239 3.006 0.006 4.251
44 1.235 2.992 0.006 4.232
45 1.239 2.973 0.010 4.222
46 1.230 3.006 0.005 4.241
47 1.236 2.964 0.006 4.206
48 1.238 2.973 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.237 2.989 0.006 4.231
52 1.238 2.971 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.948 0.006 4.195
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.020 0.006 4.258
73 1.233 2.995 0.005 4.233
74 1.237 2.995 0.006 4.239
75 1.231 3.006 0.005 4.242
76 1.240 2.951 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.242 2.973 0.007 4.223
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.236
82 1.229 2.970 0.005 4.203
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.239 2.953 0.006 4.197
89 1.233 2.994 0.005 4.232
90 1.229 2.979 0.004 4.213
91 1.231 3.009 0.005 4.244
92 1.241 2.981 0.006 4.228
93 1.230 3.008 0.005 4.243
94 1.237 2.969 0.005 4.211
95 1.230 2.990 0.005 4.225
96 1.245 2.981 0.010 4.236
97 1.244 2.950 0.011 4.205
98 1.246 2.959 0.011 4.215
99 1.244 2.952 0.010 4.206
100 1.241 2.956 0.010 4.207
101 1.250 2.947 0.014 4.210
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 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 0.149 0.006 0.000 0.155
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.152 0.006 0.000 0.158
116 0.148 0.005 0.000 0.154
117 0.143 0.005 0.000 0.149
--------------------------------------------------
tot 108.08 239.22 16.07 363.38
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1068.277
User time (sec): 859.834
System time (sec): 208.444
Elapsed time (sec): 1068.966
Maximum memory used (kb): 948392.
Average memory used (kb): N/A
Minor page faults: 328190
Major page faults: 0
Voluntary context switches: 25733