iterations/neb0_image05_iter81_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 2025.07.02 03:54:52
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 78 1.64 35 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 0.335 0.591 0.616- 39 1.61 94 1.63 99 1.63 51 1.64
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 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.838 0.539- 57 1.61 51 1.61 59 1.63 55 1.63
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 1.64 47 1.65 76 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 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.355 0.536- 72 1.57 74 1.61 70 1.61 66 1.65
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 0.819 0.660 0.652- 92 1.63 97 1.64 82 1.66 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 0.838 0.858 0.545- 90 1.63 82 1.65 88 1.69 86 1.73
29 0.965 0.389 0.651- 98 1.62 70 1.64 62 1.67 47 1.67
30 0.537 0.225 0.651- 95 1.62 78 1.62 96 1.66 76 1.68
31 0.569 0.520 0.705- 95 1.66 92 1.68 100 1.70 94 1.73 101 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 0.184 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 0.352 0.434 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 0.196 0.406 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.149 0.071 0.636- 111 0.97 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 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 0.381 0.687 0.562- 14 1.61 10 1.64
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 0.592- 3 1.63 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.61 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.184 0.862 0.520- 14 1.63 12 1.63
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 0.924 0.540 0.680- 29 1.67 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 0.782 0.203 0.557- 17 1.64 21 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 0.431 0.586- 21 1.61 29 1.64
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.437 0.514- 21 1.61 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.664 0.109 0.653- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.389 0.152 0.662- 30 1.62 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 0.836 0.720 0.586- 28 1.65 24 1.66
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 0.880 0.980 0.595- 17 1.66 28 1.73
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 1.63 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.671 0.582 0.653- 24 1.63 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.429 0.599 0.674- 10 1.63 31 1.73
95 0.551 0.352 0.695- 30 1.62 31 1.66
96 0.538 0.272 0.583- 110 0.98 30 1.66
97 0.835 0.783 0.700- 112 0.97 24 1.64
98 0.121 0.369 0.673- 113 0.98 29 1.62
99 0.183 0.650 0.632- 114 0.97 10 1.63
100 0.675 0.530 0.762- 115 0.97 31 1.70
101 0.440 0.576 0.771- 117 0.98 116 0.99 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 0.612 0.228 0.561- 96 0.98
111 0.078 0.015 0.619- 45 0.97
112 0.775 0.862 0.695- 97 0.97
113 0.150 0.272 0.674- 98 0.98
114 0.131 0.610 0.663- 99 0.97
115 0.771 0.527 0.753- 100 0.97
116 0.505 0.622 0.798- 101 0.99
117 0.380 0.639 0.750- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.301082710 0.087766230 0.608329660
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342923920 0.345482470 0.536064560
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.335229020 0.590822940 0.616161590
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343377500 0.838370550 0.538704720
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.809617900 0.125424350 0.617998700
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836514250 0.355047980 0.536081870
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.818919280 0.660019210 0.652048360
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838410280 0.857535680 0.544941550
0.964764250 0.388741060 0.650982030
0.536823220 0.225367100 0.651130350
0.568597090 0.520254110 0.704881560
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300429800 0.184425000 0.550793280
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.352197110 0.434357820 0.595024700
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195780750 0.405765340 0.513654600
0.264636230 0.071637870 0.356300840
0.149067950 0.070538140 0.636495150
0.011309780 0.146078830 0.336132900
0.896177360 0.232494470 0.659052960
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.380605850 0.686854790 0.561957750
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.373866840 0.942760180 0.591699500
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184389230 0.862448970 0.519646270
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.923859220 0.539578990 0.680408550
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.782202260 0.203329820 0.557054080
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921212680 0.430525070 0.585834730
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703790780 0.437462880 0.514332830
0.756106810 0.098888730 0.359836870
0.663768180 0.109255390 0.653236450
0.505562790 0.187344010 0.337930610
0.389286970 0.152201100 0.661592090
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.836173580 0.720136720 0.586230580
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.880430320 0.980264200 0.595179050
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690527030 0.906756620 0.519277100
0.773522520 0.623413830 0.359786520
0.671376250 0.581729650 0.653253450
0.517488120 0.682834440 0.334225970
0.429044850 0.599383840 0.673706510
0.551036590 0.352083550 0.695266610
0.537883630 0.271702410 0.582880910
0.835478600 0.783212750 0.699556380
0.121026430 0.368512770 0.673393010
0.182805840 0.649799220 0.631852700
0.674676660 0.530164060 0.762153160
0.440132260 0.576467860 0.771453110
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
0.611504410 0.227884050 0.561041790
0.077990810 0.014790780 0.618990770
0.774994700 0.861763650 0.695382470
0.149595100 0.272035320 0.673801110
0.130708780 0.609697740 0.663005290
0.771475180 0.527380250 0.752526750
0.504545420 0.622015290 0.797765700
0.380073730 0.638852590 0.749954160
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
0.30108271 0.08776623 0.60832966
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34292392 0.34548247 0.53606456
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33522902 0.59082294 0.61616159
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34337750 0.83837055 0.53870472
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.80961790 0.12542435 0.61799870
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83651425 0.35504798 0.53608187
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81891928 0.66001921 0.65204836
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83841028 0.85753568 0.54494155
0.96476425 0.38874106 0.65098203
0.53682322 0.22536710 0.65113035
0.56859709 0.52025411 0.70488156
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30042980 0.18442500 0.55079328
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35219711 0.43435782 0.59502470
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19578075 0.40576534 0.51365460
0.26463623 0.07163787 0.35630084
0.14906795 0.07053814 0.63649515
0.01130978 0.14607883 0.33613290
0.89617736 0.23249447 0.65905296
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38060585 0.68685479 0.56195775
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37386684 0.94276018 0.59169950
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18438923 0.86244897 0.51964627
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92385922 0.53957899 0.68040855
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78220226 0.20332982 0.55705408
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92121268 0.43052507 0.58583473
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70379078 0.43746288 0.51433283
0.75610681 0.09888873 0.35983687
0.66376818 0.10925539 0.65323645
0.50556279 0.18734401 0.33793061
0.38928697 0.15220110 0.66159209
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83617358 0.72013672 0.58623058
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88043032 0.98026420 0.59517905
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69052703 0.90675662 0.51927710
0.77352252 0.62341383 0.35978652
0.67137625 0.58172965 0.65325345
0.51748812 0.68283444 0.33422597
0.42904485 0.59938384 0.67370651
0.55103659 0.35208355 0.69526661
0.53788363 0.27170241 0.58288091
0.83547860 0.78321275 0.69955638
0.12102643 0.36851277 0.67339301
0.18280584 0.64979922 0.63185270
0.67467666 0.53016406 0.76215316
0.44013226 0.57646786 0.77145311
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
0.61150441 0.22788405 0.56104179
0.07799081 0.01479078 0.61899077
0.77499470 0.86176365 0.69538247
0.14959510 0.27203532 0.67380111
0.13070878 0.60969774 0.66300529
0.77147518 0.52738025 0.75252675
0.50454542 0.62201529 0.79776570
0.38007373 0.63885259 0.74995416
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93384627 0.85522223 14.25175261
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34156041 3.36649174 12.55874897
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.26657884 5.75716779 14.43523656
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34598024 8.16935092 12.62060179
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.88917590 1.22217500 14.47827578
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.15126254 3.45970113 12.55915450
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.97981152 6.43143839 15.27598032
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.16973806 8.35610208 12.76671625
9.40097158 3.78801729 15.25099868
5.23097724 2.19604914 15.25447348
5.54059200 5.06952253 16.51373963
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92748411 1.79709622 12.90380871
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.43192134 4.23252159 13.94004826
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90775028 3.95390732 12.03373560
2.57870011 0.69806233 8.34730206
1.45256581 0.68734621 14.91160470
0.11020612 1.42343886 7.87481402
8.73263897 2.26550051 15.44008185
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.70874520 6.69293287 13.16536634
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64307813 9.18655688 13.86214654
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79674766 8.40397875 12.17410653
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.00237987 5.25783034 15.94039378
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.62202913 1.98131083 13.05048473
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97659114 4.19517405 13.72474859
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85796257 4.26277829 12.04962495
7.36774671 0.96360343 8.43014304
6.46796955 1.06461948 15.30381451
4.92636561 1.82553998 7.91693019
3.79333681 1.48309622 15.49956778
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.14794294 7.01724264 13.73402243
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.57919478 9.55200805 13.94366433
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72871635 8.83572667 12.16545773
7.53745096 6.07474385 8.42896346
6.54210502 5.66855986 15.30421279
5.04256984 6.65375729 7.83013907
4.18075031 5.84058794 15.78338053
5.36947686 3.43081478 16.28848365
5.24131021 2.64755523 13.65554744
8.14117083 7.63187566 16.38898301
1.17932026 3.59090635 15.77603595
1.78131860 6.33185154 14.80284286
6.57426527 5.16608825 17.85548034
4.28878958 5.61728730 18.07335660
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
5.95869465 2.22057511 13.14390752
0.75996741 0.14412609 14.50151768
7.55179636 8.39730077 16.29119798
1.45770252 2.65079921 15.78559679
1.27366818 5.94108988 15.53267577
7.51750103 5.13896192 17.62995589
4.91645203 6.06111603 18.68979953
3.70356005 6.22518407 17.56968608
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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 1358 (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) : 0.4227305E+04 (-0.2387647E+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 = 46202.21013992
-Hartree energ DENC = -76310.35704954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24623688
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01331976
eigenvalues EBANDS = -1937.86714521
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.30541821 eV
energy without entropy = 4227.29209845 energy(sigma->0) = 4227.30097829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4655885E+04 (-0.4559283E+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 = 46202.21013992
-Hartree energ DENC = -76310.35704954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24623688
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02172299
eigenvalues EBANDS = -6593.76025321
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.57928656 eV
energy without entropy = -428.60100956 energy(sigma->0) = -428.58652756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5139092E+03 (-0.5116831E+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 = 46202.21013992
-Hartree energ DENC = -76310.35704954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24623688
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07211259
eigenvalues EBANDS = -7107.71984808
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.48849183 eV
energy without entropy = -942.56060443 energy(sigma->0) = -942.51252936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1232157E+02 (-0.1227400E+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 = 46202.21013992
-Hartree energ DENC = -76310.35704954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24623688
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07937503
eigenvalues EBANDS = -7120.04867906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.81006037 eV
energy without entropy = -954.88943540 energy(sigma->0) = -954.83651872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4057908E+00 (-0.4052634E+00)
number of electron 559.9999922 magnetization
augmentation part 51.8875231 magnetization
Broyden mixing:
rms(total) = 0.81094E+01 rms(broyden)= 0.81038E+01
rms(prec ) = 0.84216E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -76310.35704954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24623688
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07808098
eigenvalues EBANDS = -7120.45317577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.21585114 eV
energy without entropy = -955.29393211 energy(sigma->0) = -955.24187813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080137E+03 (-0.4696844E+02)
number of electron 559.9999931 magnetization
augmentation part 42.2556768 magnetization
Broyden mixing:
rms(total) = 0.37464E+01 rms(broyden)= 0.37441E+01
rms(prec ) = 0.37799E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -77629.04382759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.98673419
PAW double counting = 45821.13928845 -45424.46283828
entropy T*S EENTRO = 0.12211644
eigenvalues EBANDS = -5753.87088555
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20210143 eV
energy without entropy = -847.32421787 energy(sigma->0) = -847.24280691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4850172E+00 (-0.1468932E+01)
number of electron 559.9999929 magnetization
augmentation part 41.5657874 magnetization
Broyden mixing:
rms(total) = 0.14615E+01 rms(broyden)= 0.14612E+01
rms(prec ) = 0.14923E+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 = 46202.21013992
-Hartree energ DENC = -77849.66482880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.11530599
PAW double counting = 65326.68799498 -64929.68791084
entropy T*S EENTRO = 0.10678210
eigenvalues EBANDS = -5544.20173851
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71708418 eV
energy without entropy = -846.82386628 energy(sigma->0) = -846.75267822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.3611699E+00 (-0.1762936E+00)
number of electron 559.9999928 magnetization
augmentation part 41.7804756 magnetization
Broyden mixing:
rms(total) = 0.62097E+00 rms(broyden)= 0.62091E+00
rms(prec ) = 0.63965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4934
1.0593 1.0593 2.3616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -77962.30134385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.97794907
PAW double counting = 75143.34508986 -74746.38314862
entropy T*S EENTRO = 0.01866932
eigenvalues EBANDS = -5434.94044095
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35591427 eV
energy without entropy = -846.37458359 energy(sigma->0) = -846.36213738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.8949330E-01 (-0.7144601E-01)
number of electron 559.9999928 magnetization
augmentation part 41.7278303 magnetization
Broyden mixing:
rms(total) = 0.11581E+00 rms(broyden)= 0.11575E+00
rms(prec ) = 0.13015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4331
2.4770 0.9431 1.2006 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -78087.53428097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.32010046
PAW double counting = 82583.67808001 -82187.25039642
entropy T*S EENTRO = 0.01830324
eigenvalues EBANDS = -5314.42553820
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26642097 eV
energy without entropy = -846.28472422 energy(sigma->0) = -846.27252205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1452319E-01 (-0.1481585E-01)
number of electron 559.9999928 magnetization
augmentation part 41.6744516 magnetization
Broyden mixing:
rms(total) = 0.81020E-01 rms(broyden)= 0.80935E-01
rms(prec ) = 0.92401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
2.5349 1.3455 1.0349 0.9714 0.9714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -78124.08127574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39540502
PAW double counting = 82787.23708166 -82390.83201699
entropy T*S EENTRO = 0.03347330
eigenvalues EBANDS = -5278.93187595
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25189779 eV
energy without entropy = -846.28537109 energy(sigma->0) = -846.26305555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.1258966E-01 (-0.3084766E-02)
number of electron 559.9999928 magnetization
augmentation part 41.6896548 magnetization
Broyden mixing:
rms(total) = 0.45901E-01 rms(broyden)= 0.45872E-01
rms(prec ) = 0.57373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4008
2.5078 1.8177 1.0395 0.9694 1.0352 1.0352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -78140.98622662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55680079
PAW double counting = 82622.07805803 -82225.57682145
entropy T*S EENTRO = 0.04175787
eigenvalues EBANDS = -5262.28018765
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23930812 eV
energy without entropy = -846.28106599 energy(sigma->0) = -846.25322741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.6606893E-02 (-0.9407625E-03)
number of electron 559.9999927 magnetization
augmentation part 41.6769049 magnetization
Broyden mixing:
rms(total) = 0.34623E-01 rms(broyden)= 0.34506E-01
rms(prec ) = 0.44542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
2.5590 1.7626 1.0237 1.0237 1.0072 0.8182 0.8182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -78161.25470690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76850965
PAW double counting = 82304.82044495 -81908.27719931
entropy T*S EENTRO = 0.04238196
eigenvalues EBANDS = -5242.25944247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23270123 eV
energy without entropy = -846.27508319 energy(sigma->0) = -846.24682855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.1575459E-02 (-0.6499297E-03)
number of electron 559.9999928 magnetization
augmentation part 41.6822551 magnetization
Broyden mixing:
rms(total) = 0.23800E-01 rms(broyden)= 0.23650E-01
rms(prec ) = 0.34623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3067
2.6471 2.3780 1.0086 1.0086 1.0329 1.0329 0.8240 0.5215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -78165.76112195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78350601
PAW double counting = 82295.67300339 -81899.10373775
entropy T*S EENTRO = 0.04301329
eigenvalues EBANDS = -5237.79309967
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23112577 eV
energy without entropy = -846.27413906 energy(sigma->0) = -846.24546353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.2838967E-02 (-0.2989010E-03)
number of electron 559.9999928 magnetization
augmentation part 41.6823947 magnetization
Broyden mixing:
rms(total) = 0.11626E-01 rms(broyden)= 0.11547E-01
rms(prec ) = 0.20724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
2.6888 2.4820 1.0574 1.0574 1.1043 1.1043 0.9734 0.9734 0.4477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -78182.59771272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87953924
PAW double counting = 82117.36043831 -81720.74144351
entropy T*S EENTRO = 0.04306145
eigenvalues EBANDS = -5221.09948048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22828680 eV
energy without entropy = -846.27134825 energy(sigma->0) = -846.24264062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.9459929E-03 (-0.2714642E-03)
number of electron 559.9999928 magnetization
augmentation part 41.6832379 magnetization
Broyden mixing:
rms(total) = 0.90923E-02 rms(broyden)= 0.90797E-02
rms(prec ) = 0.15568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
2.9608 2.5699 1.6577 1.0613 1.0613 1.0874 1.0874 1.0221 0.7840 0.4667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -78193.54944621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91445610
PAW double counting = 82104.15576005 -81707.52506128
entropy T*S EENTRO = 0.04227601
eigenvalues EBANDS = -5210.19452838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22923279 eV
energy without entropy = -846.27150881 energy(sigma->0) = -846.24332480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) :-0.3981646E-02 (-0.1543722E-03)
number of electron 559.9999928 magnetization
augmentation part 41.6818391 magnetization
Broyden mixing:
rms(total) = 0.52878E-02 rms(broyden)= 0.52754E-02
rms(prec ) = 0.86181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4955
4.0002 2.5821 1.9954 1.5053 1.0101 1.0101 1.0976 1.0976 0.8455 0.8455
0.4615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -78208.68672210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96947751
PAW double counting = 82112.44596432 -81715.81332841
entropy T*S EENTRO = 0.04197381
eigenvalues EBANDS = -5195.11789048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23321444 eV
energy without entropy = -846.27518826 energy(sigma->0) = -846.24720571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3630368E-02 (-0.1757654E-03)
number of electron 559.9999928 magnetization
augmentation part 41.6812170 magnetization
Broyden mixing:
rms(total) = 0.47044E-02 rms(broyden)= 0.46967E-02
rms(prec ) = 0.60208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4508
4.3380 2.6120 2.0849 1.3951 1.0168 1.0168 1.1093 1.1093 0.8275 0.8275
0.4649 0.6074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -78217.21440117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99286205
PAW double counting = 82125.70022104 -81729.06893672
entropy T*S EENTRO = 0.04228150
eigenvalues EBANDS = -5186.61618242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23684481 eV
energy without entropy = -846.27912631 energy(sigma->0) = -846.25093864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1167706E-02 (-0.2779911E-04)
number of electron 559.9999928 magnetization
augmentation part 41.6810953 magnetization
Broyden mixing:
rms(total) = 0.40778E-02 rms(broyden)= 0.40761E-02
rms(prec ) = 0.49900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
4.5106 2.5916 2.2310 0.9799 0.9799 1.4103 1.0332 1.0332 1.0977 1.0977
0.8303 0.8303 0.4626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -78218.89418154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99218408
PAW double counting = 82135.39987307 -81738.76972686
entropy T*S EENTRO = 0.04245210
eigenvalues EBANDS = -5184.93592426
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23801251 eV
energy without entropy = -846.28046461 energy(sigma->0) = -846.25216321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1009931E-02 (-0.9594045E-05)
number of electron 559.9999928 magnetization
augmentation part 41.6809956 magnetization
Broyden mixing:
rms(total) = 0.22995E-02 rms(broyden)= 0.22981E-02
rms(prec ) = 0.31301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5848
5.9213 2.6805 2.3153 1.4754 1.4754 1.0346 1.0346 0.9727 0.9727 1.0355
1.0083 1.0083 0.7899 0.4627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -78220.33501966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99440828
PAW double counting = 82150.06727590 -81753.43809291
entropy T*S EENTRO = 0.04265698
eigenvalues EBANDS = -5183.49756195
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23902245 eV
energy without entropy = -846.28167942 energy(sigma->0) = -846.25324144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.1227730E-02 (-0.4506344E-05)
number of electron 559.9999928 magnetization
augmentation part 41.6810945 magnetization
Broyden mixing:
rms(total) = 0.15350E-02 rms(broyden)= 0.15332E-02
rms(prec ) = 0.20251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6654
6.6226 2.6677 2.4372 2.4372 1.0791 1.0791 1.0356 1.0356 1.2291 1.1206
1.1206 1.0036 0.8252 0.8252 0.4627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -78221.97622167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99144757
PAW double counting = 82158.60166568 -81761.97263721
entropy T*S EENTRO = 0.04299794
eigenvalues EBANDS = -5181.85481339
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24025018 eV
energy without entropy = -846.28324812 energy(sigma->0) = -846.25458282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2850
total energy-change (2. order) :-0.5841676E-03 (-0.5778654E-05)
number of electron 559.9999928 magnetization
augmentation part 41.6813270 magnetization
Broyden mixing:
rms(total) = 0.12448E-02 rms(broyden)= 0.12418E-02
rms(prec ) = 0.15933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6449
6.9998 2.7660 2.3767 2.3767 1.4024 1.1211 1.1211 1.0562 1.0562 1.0538
1.0538 0.8849 0.8849 0.9232 0.7779 0.4627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -78222.49192530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99065616
PAW double counting = 82157.67589848 -81761.04692106
entropy T*S EENTRO = 0.04343485
eigenvalues EBANDS = -5181.33928838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24083434 eV
energy without entropy = -846.28426920 energy(sigma->0) = -846.25531263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2850
total energy-change (2. order) :-0.1591631E-03 (-0.4879945E-05)
number of electron 559.9999928 magnetization
augmentation part 41.6811547 magnetization
Broyden mixing:
rms(total) = 0.10582E-02 rms(broyden)= 0.10547E-02
rms(prec ) = 0.13552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6003
7.0743 2.8991 2.3809 2.2016 1.3903 1.1107 1.1107 1.1076 1.1076 1.0033
1.0033 0.9625 0.8201 0.8201 0.4627 0.8751 0.8751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -78222.49749547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99069738
PAW double counting = 82158.10160651 -81761.47310806
entropy T*S EENTRO = 0.04377053
eigenvalues EBANDS = -5181.33377531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24099351 eV
energy without entropy = -846.28476404 energy(sigma->0) = -846.25558368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2130617E-04 (-0.1050073E-05)
number of electron 559.9999928 magnetization
augmentation part 41.6812262 magnetization
Broyden mixing:
rms(total) = 0.89314E-03 rms(broyden)= 0.89294E-03
rms(prec ) = 0.12202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5797
7.2404 2.9698 2.3526 2.3526 0.9350 0.9350 1.1238 1.1238 1.2272 1.2272
1.2208 0.9947 0.9947 0.9721 0.4627 0.7745 0.7638 0.7638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -78222.49755839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99017869
PAW double counting = 82158.87979203 -81762.25113456
entropy T*S EENTRO = 0.04384853
eigenvalues EBANDS = -5181.33345202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24101481 eV
energy without entropy = -846.28486335 energy(sigma->0) = -846.25563099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.6197266E-04 (-0.5125180E-07)
number of electron 559.9999928 magnetization
augmentation part 41.6811651 magnetization
Broyden mixing:
rms(total) = 0.69438E-03 rms(broyden)= 0.69332E-03
rms(prec ) = 0.11012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6650
7.6074 2.9466 2.9466 2.6987 1.5886 1.5886 1.1937 1.1937 1.0312 1.0312
1.0778 1.0778 0.9428 0.9428 0.8940 0.8940 0.4627 0.7582 0.7582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -78222.46397095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99118779
PAW double counting = 82157.70632482 -81761.07792508
entropy T*S EENTRO = 0.04411903
eigenvalues EBANDS = -5181.36812330
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24107679 eV
energy without entropy = -846.28519582 energy(sigma->0) = -846.25578313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4734757E-04 (-0.2845045E-06)
number of electron 559.9999928 magnetization
augmentation part 41.6810706 magnetization
Broyden mixing:
rms(total) = 0.92632E-03 rms(broyden)= 0.92286E-03
rms(prec ) = 0.13791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7000
7.9187 1.9619 3.1067 2.6189 2.6189 1.6516 1.6516 1.1971 1.1971 1.0362
1.0362 0.9850 0.9850 0.4627 1.0658 1.0658 0.9108 0.9108 0.8092 0.8092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -78222.41098664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99250750
PAW double counting = 82155.44354944 -81758.81491368
entropy T*S EENTRO = 0.04468203
eigenvalues EBANDS = -5181.42327368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24112413 eV
energy without entropy = -846.28580616 energy(sigma->0) = -846.25601814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) :-0.1966550E-04 (-0.1782038E-06)
number of electron 559.9999928 magnetization
augmentation part 41.6809964 magnetization
Broyden mixing:
rms(total) = 0.13832E-02 rms(broyden)= 0.13804E-02
rms(prec ) = 0.15913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7172
7.9096 3.4064 3.3441 2.4434 2.4434 1.7856 1.7856 1.2003 1.2003 1.0192
1.0192 0.9959 0.9959 1.0471 1.0471 0.9348 0.9348 0.7880 0.7880 0.4627
0.5104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -78222.61486044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99466961
PAW double counting = 82156.08384009 -81759.45670407
entropy T*S EENTRO = 0.04362155
eigenvalues EBANDS = -5181.21902144
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24114380 eV
energy without entropy = -846.28476534 energy(sigma->0) = -846.25568431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) :-0.3238049E-04 (-0.5391114E-05)
number of electron 559.9999928 magnetization
augmentation part 41.6806397 magnetization
Broyden mixing:
rms(total) = 0.18874E-02 rms(broyden)= 0.18856E-02
rms(prec ) = 0.20535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6399
7.9236 3.2529 3.3148 2.4133 2.4133 1.8209 1.8209 1.2006 1.2006 1.0191
1.0191 0.9973 0.9973 1.0492 1.0492 0.9359 0.9359 0.7900 0.7900 0.4627
0.5452 0.1257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -78222.72169491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99502843
PAW double counting = 82156.95948916 -81760.33277822
entropy T*S EENTRO = 0.04300661
eigenvalues EBANDS = -5181.11153816
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24117618 eV
energy without entropy = -846.28418279 energy(sigma->0) = -846.25551172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.1829794E-05 (-0.2862057E-05)
number of electron 559.9999928 magnetization
augmentation part 41.6806397 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46202.21013992
-Hartree energ DENC = -78222.73560010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99408963
PAW double counting = 82156.95544096 -81760.32843021
entropy T*S EENTRO = 0.04288786
eigenvalues EBANDS = -5181.09687705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24117801 eV
energy without entropy = -846.28406587 energy(sigma->0) = -846.25547396
--------------------------------------------------------------------------------------------------------
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 -90.0964 2 -90.1585 3 -89.9434 4 -89.9459 5 -89.7691
6 -90.1453 7 -90.0351 8 -89.9816 9 -90.1006 10 -89.5980
11 -89.9242 12 -90.1928 13 -90.1344 14 -89.9813 15 -90.2518
16 -90.1369 17 -90.9121 18 -89.9617 19 -90.1260 20 -90.1140
21 -90.1880 22 -90.0356 23 -90.0302 24 -90.3135 25 -89.9450
26 -90.3360 27 -90.1108 28 -90.9964 29 -90.5724 30 -90.3607
31 -90.4362 32 -75.4672 33 -76.0865 34 -76.0407 35 -75.6513
36 -76.4876 37 -75.8543 38 -76.0344 39 -75.4708 40 -76.0206
41 -75.9758 42 -76.0253 43 -75.3474 44 -76.0148 45 -76.0430
46 -76.0197 47 -76.4830 48 -75.4940 49 -75.7352 50 -75.9936
51 -75.7959 52 -76.4714 53 -75.9875 54 -76.0510 55 -75.8682
56 -76.0100 57 -76.0508 58 -76.0079 59 -76.0952 60 -75.9402
61 -75.9030 62 -76.3061 63 -75.5023 64 -76.2748 65 -76.0262
66 -76.6203 67 -76.5368 68 -76.1944 69 -75.9984 70 -76.3519
71 -76.0278 72 -76.0950 73 -76.0103 74 -76.2340 75 -76.0940
76 -76.4461 77 -76.1195 78 -76.0964 79 -75.5267 80 -75.8563
81 -75.9845 82 -76.2317 83 -76.5323 84 -76.0192 85 -76.0431
86 -76.6411 87 -76.0069 88 -76.2969 89 -75.9949 90 -76.2544
91 -75.9984 92 -75.5296 93 -76.0184 94 -75.5217 95 -76.0722
96 -76.1809 97 -76.0851 98 -76.1538 99 -75.6319 100 -75.6483
101 -77.5684 102 -38.9568 103 -40.7171 104 -38.9965 105 -40.6948
106 -38.9730 107 -40.7562 108 -39.0050 109 -40.7547 110 -40.1791
111 -40.1252 112 -40.3994 113 -40.0143 114 -39.8335 115 -39.8917
116 -40.9327 117 -40.8368
E-fermi : -1.9972 XC(G=0): -6.1312 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2937 2.00000
2 -22.1091 2.00000
3 -21.6893 2.00000
4 -21.5336 2.00000
5 -21.5041 2.00000
6 -21.4028 2.00000
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100 -8.5853 2.00000
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103 -8.4672 2.00000
104 -8.2880 2.00000
105 -8.2402 2.00000
106 -8.1744 2.00000
107 -8.0932 2.00000
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109 -8.0348 2.00000
110 -8.0080 2.00000
111 -8.0071 2.00000
112 -7.9374 2.00000
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114 -7.8703 2.00000
115 -7.8444 2.00000
116 -7.8242 2.00000
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118 -7.7882 2.00000
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122 -7.6172 2.00000
123 -7.6009 2.00000
124 -7.5885 2.00000
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149 -5.4777 2.00000
150 -5.4422 2.00000
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157 -5.2717 2.00000
158 -5.2662 2.00000
159 -5.2203 2.00000
160 -5.1829 2.00000
161 -5.1698 2.00000
162 -5.1569 2.00000
163 -5.1423 2.00000
164 -5.1000 2.00000
165 -5.0952 2.00000
166 -5.0603 2.00000
167 -5.0084 2.00000
168 -4.9680 2.00000
169 -4.9520 2.00000
170 -4.9156 2.00000
171 -4.8992 2.00000
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180 -4.6834 2.00000
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206 -4.1135 2.00000
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216 -3.8535 2.00000
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219 -3.7980 2.00000
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224 -3.6671 2.00000
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232 -3.5057 2.00000
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236 -3.4326 2.00000
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240 -3.3559 2.00000
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249 -3.1158 2.00000
250 -3.1052 2.00000
251 -3.0872 2.00000
252 -3.0551 2.00000
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254 -3.0153 2.00000
255 -3.0074 2.00000
256 -2.9863 2.00000
257 -2.9842 2.00000
258 -2.9617 2.00000
259 -2.9502 2.00000
260 -2.9314 2.00000
261 -2.9050 2.00000
262 -2.8712 2.00000
263 -2.8457 2.00000
264 -2.8275 2.00000
265 -2.8008 2.00000
266 -2.7628 2.00000
267 -2.7057 2.00001
268 -2.6928 2.00001
269 -2.6775 2.00002
270 -2.6221 2.00009
271 -2.6166 2.00011
272 -2.5795 2.00030
273 -2.5456 2.00073
274 -2.5156 2.00152
275 -2.4843 2.00307
276 -2.4679 2.00434
277 -2.4148 2.01191
278 -2.3014 2.05341
279 -2.1770 2.02254
280 -2.1149 1.82967
281 2.6974 -0.00000
282 3.0964 -0.00000
283 3.5834 0.00000
284 3.9478 0.00000
285 4.3532 0.00000
286 4.3760 0.00000
287 4.4965 0.00000
288 4.6169 0.00000
289 4.7253 0.00000
290 4.9049 0.00000
291 4.9488 0.00000
292 5.0730 0.00000
293 5.1157 0.00000
294 5.2691 0.00000
295 5.2996 0.00000
296 5.3237 0.00000
297 5.4054 0.00000
298 5.4509 0.00000
299 5.5046 0.00000
300 5.6060 0.00000
301 5.6307 0.00000
302 5.7324 0.00000
303 5.7847 0.00000
304 5.8972 0.00000
305 5.9206 0.00000
306 5.9613 0.00000
307 5.9999 0.00000
308 6.0599 0.00000
309 6.1342 0.00000
310 6.1826 0.00000
311 6.2161 0.00000
312 6.2601 0.00000
313 6.3425 0.00000
314 6.4021 0.00000
315 6.4335 0.00000
316 6.4657 0.00000
317 6.4812 0.00000
318 6.5168 0.00000
319 6.5459 0.00000
320 6.5655 0.00000
321 6.6347 0.00000
322 6.6416 0.00000
323 6.6452 0.00000
324 6.7018 0.00000
325 6.7307 0.00000
326 6.7334 0.00000
327 6.7871 0.00000
328 6.8151 0.00000
329 6.8362 0.00000
330 6.8801 0.00000
331 6.9349 0.00000
332 6.9399 0.00000
333 6.9645 0.00000
334 7.0092 0.00000
335 7.0450 0.00000
336 7.0719 0.00000
337 7.1157 0.00000
338 7.1244 0.00000
339 7.1470 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2931 2.00000
2 -22.0928 2.00000
3 -21.6235 2.00000
4 -21.5920 2.00000
5 -21.5306 2.00000
6 -21.4645 2.00000
7 -21.3843 2.00000
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9 -21.2833 2.00000
10 -21.2550 2.00000
11 -21.2479 2.00000
12 -21.2144 2.00000
13 -21.1901 2.00000
14 -21.1500 2.00000
15 -21.1327 2.00000
16 -21.0860 2.00000
17 -20.9753 2.00000
18 -20.8734 2.00000
19 -20.8082 2.00000
20 -20.8030 2.00000
21 -20.7644 2.00000
22 -20.6841 2.00000
23 -20.6082 2.00000
24 -20.5634 2.00000
25 -20.5080 2.00000
26 -20.4668 2.00000
27 -20.4335 2.00000
28 -20.4170 2.00000
29 -20.3662 2.00000
30 -20.3274 2.00000
31 -20.2625 2.00000
32 -20.2113 2.00000
33 -20.1967 2.00000
34 -20.1764 2.00000
35 -20.1502 2.00000
36 -20.0963 2.00000
37 -20.0409 2.00000
38 -20.0221 2.00000
39 -19.9628 2.00000
40 -19.9192 2.00000
41 -19.9137 2.00000
42 -19.8945 2.00000
43 -19.8545 2.00000
44 -19.8216 2.00000
45 -19.8090 2.00000
46 -19.7777 2.00000
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48 -19.7470 2.00000
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50 -19.7263 2.00000
51 -19.7236 2.00000
52 -19.7133 2.00000
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55 -19.6791 2.00000
56 -19.6742 2.00000
57 -19.6657 2.00000
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59 -19.6549 2.00000
60 -19.6476 2.00000
61 -19.6345 2.00000
62 -19.6193 2.00000
63 -19.5917 2.00000
64 -19.5863 2.00000
65 -19.5641 2.00000
66 -19.5467 2.00000
67 -19.4853 2.00000
68 -19.3498 2.00000
69 -19.2046 2.00000
70 -19.0016 2.00000
71 -11.2996 2.00000
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73 -10.9747 2.00000
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90 -9.3500 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 57792.28491 57498.61661-69088.87976 2.43185 349.58201 -137.39597
Hartree 67818.92590 67312.63126-56909.62052 55.66739 371.57103 -76.69991
E(xc) -2610.71250 -2609.32621 -2610.83169 0.65616 -0.18704 -0.50327
Local ************************118087.29568 -44.60862 -734.28989 181.48510
n-local -802.27878 -797.42816 -782.69247 -9.57881 -3.04101 1.49390
augment 335.64587 331.49823 330.47352 0.28609 1.09635 1.89286
Kinetic 10534.81918 10466.98815 10448.87659 3.03660 15.75744 29.07827
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5981670 -26.7241794 -41.7814684 7.8906575 0.4888947 -0.6490250
in kB -12.6749326 -19.2478667 -30.0927532 5.6831801 0.3521223 -0.4674548
external PRESSURE = -20.6718509 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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-.110E+02 -.143E+03 -.319E+03 0.375E+01 0.164E+03 0.333E+03 0.733E+01 -.211E+02 -.138E+02 -.103E-02 -.156E-02 0.366E-02
-.314E+02 0.591E+02 0.147E+03 0.366E+02 -.742E+02 -.135E+03 -.525E+01 0.151E+02 -.120E+02 0.316E-03 0.851E-03 0.124E-01
0.104E+02 0.209E+03 -.912E+03 -.164E+02 -.231E+03 0.928E+03 0.597E+01 0.220E+02 -.161E+02 -.152E-02 0.212E-02 -.473E-02
-.150E+02 -.614E+02 0.291E+03 0.184E+02 0.777E+02 -.300E+03 -.336E+01 -.163E+02 0.887E+01 -.130E-02 0.145E-02 0.127E-01
0.743E+02 0.127E+03 -.994E+03 -.870E+02 -.129E+03 0.102E+04 0.127E+02 0.245E+01 -.285E+02 -.286E-02 0.151E-02 -.962E-02
0.706E+02 -.471E+02 0.905E+03 -.928E+02 0.412E+02 -.929E+03 0.222E+02 0.591E+01 0.237E+02 0.467E-03 -.724E-03 0.503E-03
0.448E+02 -.586E+02 -.109E+03 -.559E+02 0.708E+02 0.124E+03 0.109E+02 -.121E+02 -.156E+02 -.212E-02 -.197E-02 0.895E-02
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.138E+02 -.104E-02 -.128E-02 0.129E-01
-.264E+02 0.328E+01 -.491E+03 0.282E+02 -.187E+02 0.480E+03 -.166E+01 0.156E+02 0.106E+02 0.113E-02 -.567E-03 -.405E-03
-.551E+02 0.821E+02 0.857E+03 0.507E+02 -.111E+03 -.840E+03 0.438E+01 0.289E+02 -.168E+02 0.528E-03 0.959E-04 -.162E-02
-.613E+02 -.371E+02 0.813E+02 0.764E+02 0.491E+02 -.942E+02 -.151E+02 -.119E+02 0.128E+02 -.581E-03 0.657E-05 0.944E-02
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 0.647E-03 0.170E-03 0.147E-01
-.101E+03 0.580E+02 -.651E+03 0.118E+03 -.665E+02 0.660E+03 -.173E+02 0.853E+01 -.818E+01 0.181E-02 0.178E-02 -.171E-02
0.453E+01 0.491E+02 0.702E+03 -.460E+01 -.641E+02 -.706E+03 0.160E+00 0.150E+02 0.366E+01 -.279E-03 -.904E-03 0.965E-02
0.453E+02 0.616E+02 -.182E+03 -.592E+02 -.758E+02 0.167E+03 0.130E+02 0.147E+02 0.171E+02 0.207E-02 -.587E-03 0.480E-02
0.114E+01 -.922E+02 0.655E+03 -.330E+01 0.113E+03 -.651E+03 0.207E+01 -.205E+02 -.411E+01 -.559E-03 0.895E-03 0.101E-01
0.239E+02 0.139E+02 -.390E+03 -.346E+02 -.778E+01 0.402E+03 0.106E+02 -.602E+01 -.124E+02 -.120E-02 0.147E-02 0.370E-02
-.365E+02 0.226E+02 0.128E+03 0.462E+02 -.301E+02 -.113E+03 -.974E+01 0.743E+01 -.146E+02 0.136E-02 -.161E-02 0.129E-01
0.296E+02 -.887E+02 -.619E+03 -.425E+02 0.843E+02 0.598E+03 0.131E+02 0.437E+01 0.208E+02 0.161E-02 -.170E-02 -.346E-02
-.234E+02 -.529E+02 0.303E+03 0.290E+02 0.660E+02 -.314E+03 -.566E+01 -.131E+02 0.112E+02 -.120E-02 -.477E-03 0.121E-01
0.784E+02 -.178E+03 -.808E+03 -.809E+02 0.191E+03 0.821E+03 0.278E+01 -.130E+02 -.125E+02 -.395E-02 -.142E-02 -.503E-02
0.145E+02 0.115E+03 -.940E+03 -.149E+02 -.119E+03 0.958E+03 0.464E+00 0.427E+01 -.180E+02 -.168E-02 -.168E-02 -.571E-02
-.472E+01 0.587E+01 -.488E+03 -.166E+02 0.173E+02 0.480E+03 0.213E+02 -.231E+02 0.803E+01 -.654E-02 -.747E-03 -.376E-02
-.884E+02 -.169E+03 -.944E+03 0.116E+03 0.161E+03 0.971E+03 -.274E+02 0.734E+01 -.272E+02 -.773E-03 -.556E-03 -.584E-02
-.884E+02 0.106E+02 -.923E+03 0.110E+03 0.203E+02 0.935E+03 -.213E+02 -.311E+02 -.112E+02 0.142E-02 -.152E-02 -.577E-02
0.103E+03 -.162E+03 -.727E+03 -.113E+03 0.190E+03 0.705E+03 0.966E+01 -.273E+02 0.223E+02 0.164E-02 -.148E-02 -.582E-02
-.952E+02 -.646E+01 -.937E+03 0.761E+02 0.764E+01 0.969E+03 0.186E+02 -.102E+01 -.318E+02 0.133E-02 -.170E-02 -.252E-02
0.156E+03 -.325E+02 -.863E+03 -.163E+03 -.620E+01 0.865E+03 0.799E+01 0.382E+02 -.172E+01 -.204E-02 -.142E-02 -.547E-02
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.537E+00 0.907E-03 0.251E-02 0.180E-03
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.757E-03 0.297E-03 -.183E-02
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.126E+00 0.976E-03 0.152E-02 0.104E-03
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.700E-03 0.209E-03 -.185E-02
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.480E+00 0.560E-03 0.174E-02 0.139E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.438E-03 0.136E-03 -.161E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.592E-03 0.142E-02 0.300E-03
-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.499E-03 0.266E-03 -.163E-02
-.339E+02 0.423E+02 -.296E+02 0.398E+02 -.457E+02 0.251E+02 -.575E+01 0.337E+01 0.435E+01 -.208E-02 0.943E-03 0.709E-03
0.473E+02 0.541E+02 -.958E+02 -.535E+02 -.589E+02 0.924E+02 0.606E+01 0.466E+01 0.332E+01 0.152E-02 0.132E-02 -.305E-03
0.469E+02 -.774E+02 -.145E+03 -.518E+02 0.841E+02 0.144E+03 0.495E+01 -.664E+01 0.595E+00 -.737E-03 0.105E-02 -.975E-03
-.243E+02 0.757E+02 -.159E+03 0.268E+02 -.834E+02 0.159E+03 -.248E+01 0.772E+01 -.195E+00 0.172E-03 0.186E-03 -.132E-02
0.352E+02 0.211E+01 -.196E+03 -.397E+02 -.537E+01 0.202E+03 0.453E+01 0.320E+01 -.621E+01 0.790E-03 -.292E-04 -.167E-02
-.913E+02 0.479E+01 -.142E+03 0.997E+02 -.497E+01 0.140E+03 -.818E+01 0.220E+00 0.168E+01 0.170E-02 -.431E-03 -.896E-03
-.333E+02 -.550E+02 -.176E+03 0.382E+02 0.583E+02 0.181E+03 -.533E+01 -.332E+01 -.512E+01 0.453E-03 0.181E-03 -.414E-03
0.726E+02 -.727E+02 -.112E+03 -.774E+02 0.776E+02 0.108E+03 0.499E+01 -.476E+01 0.441E+01 -.841E-03 0.324E-03 -.140E-02
-----------------------------------------------------------------------------------------------
-.108E+03 -.814E+02 0.872E+02 0.142E-13 0.995E-13 -.188E-11 0.108E+03 0.815E+02 -.876E+02 0.217E-03 0.214E-02 0.435E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.015547 0.143283 0.186263
3.61639 1.20186 7.19583 -0.071102 -0.050502 0.041656
2.93385 0.85522 14.25175 -0.023043 -0.121092 -0.355995
0.95336 3.86737 3.50655 -0.015181 -0.026701 0.100803
0.88511 3.71588 10.83686 -0.027776 0.452379 -0.523403
3.39957 3.60760 5.35624 -0.008323 0.012224 0.035998
3.34156 3.36649 12.55875 -0.112592 -0.162369 0.187708
1.23036 6.14443 8.94875 -0.117504 -0.232805 0.334986
3.67381 6.07690 7.18436 -0.026086 0.001446 0.162394
3.26658 5.75717 14.43524 0.063420 0.065384 0.133140
1.08088 8.72505 3.43409 -0.009580 0.002458 0.088935
0.83505 8.52989 10.86021 0.354191 -0.198683 0.012513
3.47900 8.48857 5.35309 -0.011034 -0.037643 0.042558
3.34598 8.16935 12.62060 0.082463 0.069332 0.324043
6.06295 1.68164 9.06016 0.029707 -0.024249 -0.112331
8.44711 0.95776 7.22042 0.089257 -0.014081 0.001796
7.88918 1.22218 14.47828 -0.024719 0.003199 0.016550
5.78885 3.58967 3.47989 0.043399 -0.028884 0.113607
5.82152 4.13223 10.79981 -0.267421 0.855646 -0.118654
8.22723 3.38064 5.37634 0.028149 0.043114 0.035300
8.15126 3.45970 12.55915 -0.251676 -0.122247 -0.007135
6.13485 6.60862 9.02305 -0.069575 -0.089316 0.222853
8.50944 5.88563 7.14719 0.077972 0.038730 0.136143
7.97981 6.43144 15.27598 -0.371908 -0.288033 0.010153
5.86005 8.46696 3.45793 0.045481 0.005953 0.134297
5.72428 9.00627 10.85230 0.267196 -0.672893 0.604410
8.32562 8.27961 5.30484 0.006999 0.000440 0.010474
8.16974 8.35610 12.76672 0.119176 -0.091764 0.235624
9.40097 3.78802 15.25100 -0.093516 0.128440 -0.079008
5.23098 2.19605 15.25447 0.079451 0.166326 -0.158962
5.54059 5.06952 16.51374 -0.350168 0.198862 -0.434411
0.67119 0.16173 2.42132 -0.006007 -0.006576 -0.029146
0.76780 0.29346 10.27278 -0.107179 -0.011624 -0.063797
2.91128 2.35946 6.28834 0.002786 0.034944 -0.023410
2.92748 1.79710 12.90381 0.063379 -0.069342 0.132241
1.47831 2.63152 2.52086 0.014538 0.023403 -0.038071
1.49556 2.70844 9.72226 -0.040814 -0.226842 -0.183587
4.04844 4.78404 6.27610 0.021840 -0.103750 -0.067879
3.43192 4.23252 13.94005 0.107124 -0.001068 -0.014488
4.50654 3.02370 4.31286 0.056324 -0.020320 -0.050835
4.34341 3.66693 11.26079 -0.367093 -0.650114 1.072909
2.14386 4.25717 4.55451 -0.067644 0.024400 -0.042908
1.90775 3.95391 12.03374 -0.106142 0.060053 -0.149820
2.57870 0.69806 8.34730 0.052743 -0.010855 -0.073473
1.45257 0.68735 14.91160 0.153592 0.211617 0.165801
0.11021 1.42344 7.87481 -0.069621 0.011325 -0.082786
8.73264 2.26550 15.44008 0.034973 0.109636 0.025994
0.46855 5.08377 2.57039 -0.001521 0.004976 -0.023086
0.66453 5.14960 10.10374 -0.270594 0.196068 -0.496472
2.97805 7.24526 6.28421 -0.017144 0.079687 -0.067990
3.70875 6.69293 13.16537 0.045038 -0.104110 -0.007747
1.58928 7.44464 2.49881 0.013668 -0.021276 -0.035979
1.37728 7.59736 9.65529 -0.038286 0.117410 -0.024032
4.08337 9.68223 6.28579 0.020994 -0.056600 -0.036124
3.64308 9.18656 13.86215 -0.047129 0.040167 -0.048571
4.61780 7.90053 4.34818 0.041990 0.003921 -0.035652
4.25961 8.49336 11.33067 0.349039 0.169485 -0.400240
2.24916 9.12422 4.50229 -0.049808 0.026799 -0.035555
1.79675 8.40398 12.17411 -0.107644 0.023757 -0.093540
2.67365 5.63953 8.39714 0.087301 0.026322 -0.124976
0.25361 6.27231 7.66067 -0.039390 0.063429 -0.133990
9.00238 5.25783 15.94039 0.064992 -0.085067 -0.092060
5.41072 9.63904 2.44869 0.005405 -0.005170 -0.040821
5.58200 0.79556 10.34351 0.096231 -0.043792 0.209285
7.93904 1.91280 6.00913 -0.032749 0.050581 -0.017978
7.62203 1.98131 13.05048 0.034472 0.111445 -0.079667
6.31234 2.32119 2.53686 -0.014046 0.008495 -0.035192
6.39338 3.17739 9.61049 0.083386 -0.090463 0.139815
8.53974 4.34863 6.64330 -0.018064 -0.117971 -0.095027
8.97659 4.19517 13.72475 0.152964 0.057369 0.301110
9.47558 3.22251 4.35528 0.083539 -0.023163 -0.061375
9.19630 3.19497 11.41241 1.031017 -0.356110 -1.735318
6.95325 3.96298 4.55802 -0.076535 0.017258 -0.049329
6.85796 4.26278 12.04962 0.070954 -0.025875 -0.001160
7.36775 0.96360 8.43014 -0.068641 0.016733 0.029140
6.46797 1.06462 15.30381 0.041118 -0.032324 -0.034461
4.92637 1.82554 7.91693 0.045486 0.007724 0.031410
3.79334 1.48310 15.49957 -0.018249 -0.016070 0.147432
5.37401 4.77851 2.47698 -0.008865 0.016365 -0.061619
5.70209 5.65574 10.26315 -0.202306 0.102607 -0.418429
8.02405 6.79255 5.89061 -0.038124 0.066579 -0.056018
8.14794 7.01724 13.73402 0.177802 0.163076 -0.172301
6.35244 7.18407 2.51896 0.011918 0.000526 -0.039157
6.29235 8.10836 9.62738 0.001125 0.112941 -0.091315
8.64195 9.21814 6.59683 0.005069 -0.054156 -0.038524
8.57919 9.55201 13.94366 -0.023645 0.022960 -0.067710
9.57290 8.14634 4.28435 0.094730 -0.020983 -0.048377
9.10077 8.08767 11.38626 -0.856226 0.466803 1.841513
7.05564 8.87635 4.48975 -0.092532 0.045308 -0.067636
6.72872 8.83573 12.16546 -0.077689 0.060262 -0.076301
7.53745 6.07474 8.42896 0.000499 -0.012446 -0.061458
6.54211 5.66856 15.30421 0.206082 0.012173 0.000021
5.04257 6.65376 7.83014 -0.023119 0.022073 -0.104874
4.18075 5.84059 15.78338 0.265688 -0.031530 0.223932
5.36948 3.43081 16.28848 0.124703 0.033225 -0.038827
5.24131 2.64756 13.65555 -0.080637 0.048962 0.214761
8.14117 7.63188 16.38898 0.017169 -0.111582 -0.078786
1.17932 3.59091 15.77604 0.037355 -0.088956 0.016045
1.78132 6.33185 14.80284 -0.153063 0.117976 -0.046884
6.57427 5.16609 17.85548 -0.385998 0.150154 -0.151286
4.28879 5.61729 18.07336 0.261050 -0.481679 0.406558
0.97890 1.10553 2.51757 0.001045 -0.022134 -0.000854
1.91994 2.91559 1.70414 0.005502 -0.014968 0.017127
0.90863 5.97807 2.57133 0.004627 -0.001977 0.005608
2.02044 7.69333 1.66475 -0.003087 -0.010231 0.035757
5.74587 0.83143 2.53578 0.004225 -0.016084 -0.015520
6.68857 2.58671 1.68167 0.003131 -0.010026 0.019184
5.74850 5.70069 2.54215 0.013627 0.009381 0.004550
6.74205 7.43679 1.66582 0.009516 -0.017438 0.028210
5.95869 2.22058 13.14391 0.144668 -0.039452 -0.118347
0.75997 0.14413 14.50152 -0.169903 -0.156988 -0.137940
7.55180 8.39730 16.29120 0.021829 0.043623 -0.020782
1.45770 2.65080 15.78560 0.038082 0.038248 -0.000566
1.27367 5.94109 15.53268 0.033631 -0.061486 0.106511
7.51750 5.13896 17.62996 0.218501 0.039185 -0.045992
4.91645 6.06112 18.68980 -0.384646 -0.011121 -0.183322
3.70356 6.22518 17.56969 0.136473 0.146332 0.212152
-----------------------------------------------------------------------------------
total drift: 0.059880 0.035841 0.046185
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2411780084 eV
energy without entropy= -846.2840658711 energy(sigma->0) = -846.25547396
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.982 0.499 2.110
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.156
6 0.619 0.975 0.509 2.103
7 0.606 0.930 0.476 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.985 0.509 2.120
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.625 0.991 0.521 2.137
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.636 1.030 0.556 2.222
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.939 0.462 2.020
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.980 0.518 2.116
28 0.599 0.890 0.430 1.920
29 0.623 0.954 0.471 2.048
30 0.623 0.964 0.485 2.073
31 0.591 0.873 0.427 1.892
32 1.238 2.974 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.973 0.006 4.215
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 3.007 0.006 4.250
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.238 3.010 0.006 4.254
44 1.235 2.991 0.006 4.232
45 1.238 2.976 0.010 4.224
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.236 2.991 0.006 4.232
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.983 0.007 4.230
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.234 2.994 0.005 4.232
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.944 0.006 4.191
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.242 2.991 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 3.001 0.005 4.239
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.004 0.005 4.241
76 1.239 2.952 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.242 2.975 0.007 4.225
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.970 0.005 4.204
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.944 0.005 4.182
87 1.229 3.009 0.004 4.242
88 1.239 2.955 0.006 4.199
89 1.233 2.995 0.005 4.233
90 1.230 2.982 0.004 4.216
91 1.231 3.007 0.005 4.244
92 1.241 2.970 0.006 4.217
93 1.231 3.007 0.005 4.242
94 1.237 2.969 0.005 4.212
95 1.230 2.986 0.005 4.220
96 1.245 2.981 0.010 4.237
97 1.244 2.951 0.011 4.207
98 1.246 2.957 0.011 4.214
99 1.242 2.965 0.010 4.217
100 1.246 2.946 0.011 4.202
101 1.248 2.958 0.014 4.220
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.149 0.006 0.000 0.156
111 0.150 0.006 0.000 0.156
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.152 0.006 0.000 0.158
115 0.154 0.006 0.000 0.161
116 0.148 0.005 0.000 0.153
117 0.147 0.006 0.000 0.153
--------------------------------------------------
tot 108.09 239.21 16.06 363.36
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1053.629
User time (sec): 844.030
System time (sec): 209.598
Elapsed time (sec): 1054.395
Maximum memory used (kb): 946000.
Average memory used (kb): N/A
Minor page faults: 329475
Major page faults: 0
Voluntary context switches: 24970