iterations/neb0_image05_iter8_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 21:52:38
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 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
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 0.348 0.537- 39 1.63 43 1.64 35 1.65 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 0.324 0.594 0.616- 39 1.63 99 1.65 51 1.65 94 1.68
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.840 0.539- 51 1.61 57 1.62 55 1.63 59 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 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 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 0.836 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.657 0.651- 97 1.63 92 1.63 82 1.65 62 1.68
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.215 0.650- 95 1.60 78 1.61 96 1.64 76 1.66
31 0.581 0.505 0.704- 92 1.62 95 1.66 100 1.73 94 2.06
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 0.303 0.187 0.552- 3 1.64 7 1.65
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 0.357 0.438 0.595- 10 1.63 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 0.407 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.152 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.68
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 0.377 0.688 0.562- 14 1.61 10 1.65
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.592- 3 1.62 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 12 1.63 14 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 0.925 0.540 0.679- 29 1.67 24 1.68
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 0.784 0.200 0.556- 21 1.64 17 1.64
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 0.920 0.428 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.515- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.662- 30 1.61 3 1.65
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 0.833 0.718 0.586- 28 1.65 24 1.65
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 0.886 0.978 0.594- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.671 0.577 0.654- 31 1.62 24 1.63
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.406 0.607 0.679- 10 1.68 31 2.06
95 0.567 0.337 0.695- 30 1.60 31 1.66
96 0.542 0.270 0.584- 110 0.98 30 1.64
97 0.829 0.779 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.165 0.646 0.626- 114 0.98 10 1.65
100 0.685 0.486 0.763- 115 1.01 31 1.73
101 0.428 0.644 0.777- 116 1.24
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 0.615 0.228 0.560- 96 0.98
111 0.082 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.675- 98 0.98
114 0.118 0.613 0.660- 99 0.98
115 0.781 0.522 0.771- 100 1.01
116 0.513 0.596 0.811- 101 1.24
117 0.362 0.687 0.731-
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
0.303530680 0.088546850 0.608993600
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343002720 0.347623330 0.536672200
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.324170170 0.593542200 0.616386950
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343191800 0.839789800 0.538997040
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813575930 0.121282260 0.616611400
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835896910 0.353031540 0.535965600
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.817803670 0.657141140 0.651282930
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838776120 0.855689110 0.544750230
0.965252890 0.387076000 0.650711050
0.543550820 0.214632420 0.650095170
0.581471290 0.504718610 0.703873400
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302573450 0.187096080 0.552394990
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.356885130 0.438170810 0.594893610
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195646180 0.406618190 0.513737090
0.264636230 0.071637870 0.356300840
0.151557700 0.071735100 0.637405330
0.011309780 0.146078830 0.336132900
0.896626090 0.230179580 0.658182560
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.376853680 0.687906300 0.562210870
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374865020 0.944117180 0.591589850
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184235970 0.865108820 0.519570920
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925387640 0.539545910 0.678563980
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783530670 0.200365700 0.556001890
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.919913710 0.428321770 0.585991750
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703439330 0.435960750 0.514548730
0.756106810 0.098888730 0.359836870
0.668013960 0.097591210 0.651014230
0.505562790 0.187344010 0.337930610
0.394065830 0.150108560 0.662477310
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.832882120 0.718127170 0.585759300
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886244340 0.977995620 0.593551430
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690865320 0.907011540 0.519254480
0.773522520 0.623413830 0.359786520
0.670975730 0.576574560 0.653716450
0.517488120 0.682834440 0.334225970
0.406229130 0.606687290 0.679131270
0.567195450 0.336885260 0.694720980
0.542062390 0.269800500 0.583807280
0.829134540 0.779276640 0.698695150
0.120848060 0.366011770 0.673175200
0.165323640 0.646489430 0.625760520
0.684941830 0.485535440 0.763401600
0.428150260 0.644463500 0.777496000
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
0.614570380 0.228224830 0.560341850
0.081786640 0.014776640 0.619053540
0.768016980 0.857527520 0.694813960
0.148215040 0.269356310 0.674648570
0.118459470 0.613192570 0.659922260
0.780638430 0.522493680 0.770600430
0.512597570 0.595668790 0.811207980
0.361584520 0.687448220 0.730906760
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
0.30353068 0.08854685 0.60899360
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34300272 0.34762333 0.53667220
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32417017 0.59354220 0.61638695
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34319180 0.83978980 0.53899704
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81357593 0.12128226 0.61661140
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83589691 0.35303154 0.53596560
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81780367 0.65714114 0.65128293
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83877612 0.85568911 0.54475023
0.96525289 0.38707600 0.65071105
0.54355082 0.21463242 0.65009517
0.58147129 0.50471861 0.70387340
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30257345 0.18709608 0.55239499
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35688513 0.43817081 0.59489361
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19564618 0.40661819 0.51373709
0.26463623 0.07163787 0.35630084
0.15155770 0.07173510 0.63740533
0.01130978 0.14607883 0.33613290
0.89662609 0.23017958 0.65818256
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37685368 0.68790630 0.56221087
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37486502 0.94411718 0.59158985
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18423597 0.86510882 0.51957092
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92538764 0.53954591 0.67856398
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78353067 0.20036570 0.55600189
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.91991371 0.42832177 0.58599175
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70343933 0.43596075 0.51454873
0.75610681 0.09888873 0.35983687
0.66801396 0.09759121 0.65101423
0.50556279 0.18734401 0.33793061
0.39406583 0.15010856 0.66247731
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83288212 0.71812717 0.58575930
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88624434 0.97799562 0.59355143
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69086532 0.90701154 0.51925448
0.77352252 0.62341383 0.35978652
0.67097573 0.57657456 0.65371645
0.51748812 0.68283444 0.33422597
0.40622913 0.60668729 0.67913127
0.56719545 0.33688526 0.69472098
0.54206239 0.26980050 0.58380728
0.82913454 0.77927664 0.69869515
0.12084806 0.36601177 0.67317520
0.16532364 0.64648943 0.62576052
0.68494183 0.48553544 0.76340160
0.42815026 0.64446350 0.77749600
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
0.61457038 0.22822483 0.56034185
0.08178664 0.01477664 0.61905354
0.76801698 0.85752752 0.69481396
0.14821504 0.26935631 0.67464857
0.11845947 0.61319257 0.65992226
0.78063843 0.52249368 0.77060043
0.51259757 0.59566879 0.81120798
0.36158452 0.68744822 0.73090676
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95770008 0.86282884 14.26730718
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34232826 3.38735297 12.57298457
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.15881787 5.78366513 14.44051622
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34417072 8.18318054 12.62745017
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.92774421 1.18181315 14.44577456
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14524698 3.44005230 12.55643057
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.96894066 6.40339355 15.25804807
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17330292 8.33810851 12.76223407
9.40573304 3.77179241 15.24465025
5.29653313 2.09144698 15.23022161
5.66604232 4.91813965 16.49012078
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94837252 1.82312407 12.94133306
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47760291 4.26967659 13.93697713
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90643898 3.96221776 12.03566815
2.57870011 0.69806233 8.34730206
1.47682673 0.69900977 14.93292810
0.11020612 1.42343886 7.87481402
8.73701154 2.24294348 15.41969040
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67218285 6.70317912 13.17129635
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65280471 9.19977992 13.85957770
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79525425 8.42989718 12.17234125
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.01727329 5.25750800 15.89717978
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63497358 1.95242750 13.02583436
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96393356 4.17370439 13.72842720
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85453793 4.24814106 12.05468299
7.36774671 0.96360343 8.43014304
6.50934179 0.95095998 15.25175306
4.92636561 1.82553998 7.91693019
3.83990355 1.46270584 15.52030643
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.11586990 6.99766095 13.72298144
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63584845 9.52990228 13.90553297
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73201275 8.83821069 12.16492780
7.53745096 6.07474385 8.42896346
6.53820223 5.61832702 15.31505980
5.04256984 6.65375729 7.83013907
3.95842664 5.91175509 15.91047007
5.52693397 3.28271778 16.27570081
5.28202939 2.62902241 13.67725014
8.07935228 7.59352095 16.36880639
1.17758217 3.56653581 15.77093317
1.61096645 6.29959988 14.66011722
6.67429237 4.73121270 17.88472840
4.17203314 6.27985857 18.21492749
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
5.98857045 2.22389578 13.12750955
0.79695519 0.14398831 14.50298824
7.48380322 8.35602256 16.27787911
1.44425478 2.62469408 15.80545081
1.15430698 5.97514462 15.46044753
7.60679067 5.09134562 18.05338028
4.99491475 5.80438730 19.00472097
3.52339527 6.69871544 17.12344968
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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 : 2892
total energy-change (2. order) : 0.4221944E+04 (-0.2384114E+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 = 45969.43242589
-Hartree energ DENC = -76106.06214751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.41257956
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02868398
eigenvalues EBANDS = -1912.92708241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.94437591 eV
energy without entropy = 4221.91569194 energy(sigma->0) = 4221.93481459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4645429E+04 (-0.4548219E+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 = 45969.43242589
-Hartree energ DENC = -76106.06214751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.41257956
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01052001
eigenvalues EBANDS = -6558.33784041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.48454606 eV
energy without entropy = -423.49506606 energy(sigma->0) = -423.48805272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.5143227E+03 (-0.5119527E+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 = 45969.43242589
-Hartree energ DENC = -76106.06214751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.41257956
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02521999
eigenvalues EBANDS = -7072.67521966
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -937.80722532 eV
energy without entropy = -937.83244531 energy(sigma->0) = -937.81563198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1233619E+02 (-0.1229191E+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 = 45969.43242589
-Hartree energ DENC = -76106.06214751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.41257956
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02503043
eigenvalues EBANDS = -7085.01121849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.14341371 eV
energy without entropy = -950.16844414 energy(sigma->0) = -950.15175719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4030318E+00 (-0.4025205E+00)
number of electron 560.0000242 magnetization
augmentation part 51.8170502 magnetization
Broyden mixing:
rms(total) = 0.81029E+01 rms(broyden)= 0.80974E+01
rms(prec ) = 0.84168E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.43242589
-Hartree energ DENC = -76106.06214751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.41257956
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02507443
eigenvalues EBANDS = -7085.41429432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.54644554 eV
energy without entropy = -950.57151997 energy(sigma->0) = -950.55480368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1080318E+03 (-0.4733679E+02)
number of electron 560.0000207 magnetization
augmentation part 42.0744465 magnetization
Broyden mixing:
rms(total) = 0.37527E+01 rms(broyden)= 0.37504E+01
rms(prec ) = 0.37857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1249
1.1249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.43242589
-Hartree energ DENC = -77412.98551722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.10965763
PAW double counting = 45744.92217205 -45348.17977692
entropy T*S EENTRO = 0.02161960
eigenvalues EBANDS = -5730.55237149
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.51461947 eV
energy without entropy = -842.53623907 energy(sigma->0) = -842.52182600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.4909022E+00 (-0.1449866E+01)
number of electron 560.0000206 magnetization
augmentation part 41.4799848 magnetization
Broyden mixing:
rms(total) = 0.14631E+01 rms(broyden)= 0.14629E+01
rms(prec ) = 0.14914E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
1.2587 1.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.43242589
-Hartree energ DENC = -77613.07806078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1808.41226917
PAW double counting = 64977.74926002 -64580.50748662
entropy T*S EENTRO = 0.02565250
eigenvalues EBANDS = -5540.77494847
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.02371729 eV
energy without entropy = -842.04936979 energy(sigma->0) = -842.03226813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3320908E+00 (-0.9971709E-01)
number of electron 560.0000207 magnetization
augmentation part 41.6396032 magnetization
Broyden mixing:
rms(total) = 0.60365E+00 rms(broyden)= 0.60362E+00
rms(prec ) = 0.62104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5145
1.0721 1.0721 2.3992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.43242589
-Hartree energ DENC = -77714.62103894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1812.52431644
PAW double counting = 75003.17217162 -74606.05067801
entropy T*S EENTRO = 0.02284674
eigenvalues EBANDS = -5442.88884128
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.69162654 eV
energy without entropy = -841.71447328 energy(sigma->0) = -841.69924212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3344096E-01 (-0.4162085E-01)
number of electron 560.0000206 magnetization
augmentation part 41.6057881 magnetization
Broyden mixing:
rms(total) = 0.10016E+00 rms(broyden)= 0.10006E+00
rms(prec ) = 0.11260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4080
2.5342 1.1319 1.1319 0.8340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.43242589
-Hartree energ DENC = -77830.10986727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1817.69984255
PAW double counting = 82300.26979411 -81903.58562938
entropy T*S EENTRO = 0.02508839
eigenvalues EBANDS = -5332.10701086
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.65818558 eV
energy without entropy = -841.68327397 energy(sigma->0) = -841.66654838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4221335E-02 (-0.7726950E-02)
number of electron 560.0000206 magnetization
augmentation part 41.5579181 magnetization
Broyden mixing:
rms(total) = 0.66705E-01 rms(broyden)= 0.66671E-01
rms(prec ) = 0.75637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
2.5598 1.5837 1.0040 1.0040 0.7412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.43242589
-Hartree energ DENC = -77857.52946295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.61379924
PAW double counting = 82582.07975692 -82185.43322711
entropy T*S EENTRO = 0.02407931
eigenvalues EBANDS = -5305.55850654
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.65396425 eV
energy without entropy = -841.67804356 energy(sigma->0) = -841.66199068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1365143E-02 (-0.1041100E-02)
number of electron 560.0000206 magnetization
augmentation part 41.5602436 magnetization
Broyden mixing:
rms(total) = 0.32458E-01 rms(broyden)= 0.32453E-01
rms(prec ) = 0.42343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
2.5685 2.1639 1.0424 1.0424 0.9551 0.8432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.43242589
-Hartree energ DENC = -77874.57403338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.83382654
PAW double counting = 82206.04838111 -81809.30848695
entropy T*S EENTRO = 0.02426035
eigenvalues EBANDS = -5288.82614365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.65259910 eV
energy without entropy = -841.67685945 energy(sigma->0) = -841.66068589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.1892064E-02 (-0.5610792E-03)
number of electron 560.0000206 magnetization
augmentation part 41.5615315 magnetization
Broyden mixing:
rms(total) = 0.12741E-01 rms(broyden)= 0.12724E-01
rms(prec ) = 0.22885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
2.9005 2.5262 1.1539 1.1539 0.8694 0.9010 0.9010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.43242589
-Hartree energ DENC = -77891.61146622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.97754138
PAW double counting = 81899.46530670 -81502.65782129
entropy T*S EENTRO = 0.02467308
eigenvalues EBANDS = -5271.99853757
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.65070704 eV
energy without entropy = -841.67538011 energy(sigma->0) = -841.65893140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1092052E-02 (-0.4524780E-03)
number of electron 560.0000206 magnetization
augmentation part 41.5649563 magnetization
Broyden mixing:
rms(total) = 0.12601E-01 rms(broyden)= 0.12593E-01
rms(prec ) = 0.17555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
2.9149 2.5665 1.1476 1.1476 1.1482 1.1482 0.8054 0.8054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.43242589
-Hartree energ DENC = -77906.95457268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.06352800
PAW double counting = 81760.18210223 -81363.32934325
entropy T*S EENTRO = 0.02479220
eigenvalues EBANDS = -5256.78790248
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.65179909 eV
energy without entropy = -841.67659129 energy(sigma->0) = -841.66006316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2860286E-02 (-0.2096508E-03)
number of electron 560.0000206 magnetization
augmentation part 41.5628881 magnetization
Broyden mixing:
rms(total) = 0.87740E-02 rms(broyden)= 0.87663E-02
rms(prec ) = 0.12440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4158
3.0389 2.5475 1.5507 1.0868 1.0868 1.0550 0.8083 0.8083 0.7596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.43242589
-Hartree energ DENC = -77914.69923941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.09639167
PAW double counting = 81810.99434851 -81414.15052326
entropy T*S EENTRO = 0.02496111
eigenvalues EBANDS = -5249.07019487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.65465938 eV
energy without entropy = -841.67962049 energy(sigma->0) = -841.66297975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2900615E-02 (-0.5364424E-04)
number of electron 560.0000206 magnetization
augmentation part 41.5627249 magnetization
Broyden mixing:
rms(total) = 0.42488E-02 rms(broyden)= 0.42441E-02
rms(prec ) = 0.72335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6693
4.7572 2.7535 2.4788 1.0206 1.0206 1.0873 1.0873 0.8595 0.8140 0.8140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.43242589
-Hartree energ DENC = -77921.47580676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.12123661
PAW double counting = 81859.65855936 -81462.81449874
entropy T*S EENTRO = 0.02508835
eigenvalues EBANDS = -5242.32173570
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.65755999 eV
energy without entropy = -841.68264835 energy(sigma->0) = -841.66592278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.3871769E-02 (-0.8654740E-04)
number of electron 560.0000206 magnetization
augmentation part 41.5619206 magnetization
Broyden mixing:
rms(total) = 0.38109E-02 rms(broyden)= 0.38054E-02
rms(prec ) = 0.45563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6713
5.2779 2.6582 2.5106 1.0353 1.0353 1.1214 1.1214 0.9988 0.9988 0.8135
0.8135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.43242589
-Hartree energ DENC = -77930.03583348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.14434619
PAW double counting = 81907.88920636 -81511.04961557
entropy T*S EENTRO = 0.02522541
eigenvalues EBANDS = -5233.78435755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.66143176 eV
energy without entropy = -841.68665717 energy(sigma->0) = -841.66984023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1130412E-02 (-0.3084185E-04)
number of electron 560.0000206 magnetization
augmentation part 41.5616419 magnetization
Broyden mixing:
rms(total) = 0.24189E-02 rms(broyden)= 0.24159E-02
rms(prec ) = 0.29942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6526
5.6078 2.6582 2.4608 1.7836 1.0649 1.0649 1.0277 1.0277 0.8396 0.8396
0.7284 0.7284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.43242589
-Hartree energ DENC = -77931.36530746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.14569871
PAW double counting = 81893.23861241 -81496.39837982
entropy T*S EENTRO = 0.02522690
eigenvalues EBANDS = -5232.45800978
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.66256217 eV
energy without entropy = -841.68778907 energy(sigma->0) = -841.67097114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.8258717E-03 (-0.3449311E-05)
number of electron 560.0000206 magnetization
augmentation part 41.5616089 magnetization
Broyden mixing:
rms(total) = 0.15842E-02 rms(broyden)= 0.15838E-02
rms(prec ) = 0.19758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7866
6.6798 3.0496 2.4753 2.4152 0.9582 0.9582 1.0741 1.0741 1.0272 1.0272
0.8310 0.8281 0.8281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.43242589
-Hartree energ DENC = -77932.05480749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.14189408
PAW double counting = 81883.22956076 -81486.38924920
entropy T*S EENTRO = 0.02523111
eigenvalues EBANDS = -5231.76561418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.66338804 eV
energy without entropy = -841.68861915 energy(sigma->0) = -841.67179841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.6377832E-03 (-0.5131200E-05)
number of electron 560.0000206 magnetization
augmentation part 41.5619180 magnetization
Broyden mixing:
rms(total) = 0.64862E-03 rms(broyden)= 0.64740E-03
rms(prec ) = 0.83129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8049
7.2318 3.3610 2.5615 2.4284 0.9995 0.9995 1.1155 1.1155 1.0870 1.0870
0.8401 0.8401 0.8011 0.8011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.43242589
-Hartree energ DENC = -77932.74790018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.13627224
PAW double counting = 81883.62093716 -81486.78046900
entropy T*S EENTRO = 0.02523756
eigenvalues EBANDS = -5231.06770050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.66402583 eV
energy without entropy = -841.68926339 energy(sigma->0) = -841.67243835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.1473590E-03 (-0.2640800E-05)
number of electron 560.0000206 magnetization
augmentation part 41.5619639 magnetization
Broyden mixing:
rms(total) = 0.60558E-03 rms(broyden)= 0.60477E-03
rms(prec ) = 0.69564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7783
7.4029 3.5081 2.6530 2.4440 1.1613 1.1613 1.1420 1.1420 0.9972 0.9972
0.9452 0.8255 0.8255 0.7345 0.7345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.43242589
-Hartree energ DENC = -77932.84654557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.13619651
PAW double counting = 81884.22998933 -81487.38935244
entropy T*S EENTRO = 0.02523691
eigenvalues EBANDS = -5230.96929481
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.66417319 eV
energy without entropy = -841.68941009 energy(sigma->0) = -841.67258549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.5704780E-04 (-0.4091251E-06)
number of electron 560.0000206 magnetization
augmentation part 41.5619818 magnetization
Broyden mixing:
rms(total) = 0.41342E-03 rms(broyden)= 0.41336E-03
rms(prec ) = 0.47287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8085
7.5457 3.7620 2.7033 2.3767 2.0227 1.1632 1.1632 0.9859 0.9859 1.0703
0.9901 0.8579 0.8492 0.8492 0.8055 0.8055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.43242589
-Hartree energ DENC = -77932.87242547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.13682582
PAW double counting = 81883.44666935 -81486.60548294
entropy T*S EENTRO = 0.02523354
eigenvalues EBANDS = -5230.94464741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.66423023 eV
energy without entropy = -841.68946377 energy(sigma->0) = -841.67264141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3718481E-04 (-0.2929820E-06)
number of electron 560.0000206 magnetization
augmentation part 41.5619622 magnetization
Broyden mixing:
rms(total) = 0.19305E-03 rms(broyden)= 0.19287E-03
rms(prec ) = 0.23323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8393
7.7165 4.2717 2.7350 2.5528 2.1901 1.3078 1.0499 1.0499 1.0654 1.0654
1.0697 1.0697 0.9208 0.8052 0.8052 0.7970 0.7970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.43242589
-Hartree energ DENC = -77932.89465221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.13760590
PAW double counting = 81884.23580207 -81487.39441570
entropy T*S EENTRO = 0.02523196
eigenvalues EBANDS = -5230.92343631
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.66426742 eV
energy without entropy = -841.68949938 energy(sigma->0) = -841.67267807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1295609E-04 (-0.1087207E-06)
number of electron 560.0000206 magnetization
augmentation part 41.5619062 magnetization
Broyden mixing:
rms(total) = 0.10214E-03 rms(broyden)= 0.10205E-03
rms(prec ) = 0.12494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8595
7.9145 4.6788 2.9485 2.5081 2.1916 1.5125 1.1927 1.1927 1.0052 1.0052
1.1556 1.1556 0.9452 0.8497 0.8198 0.8198 0.7876 0.7876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.43242589
-Hartree energ DENC = -77932.91699118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.13837168
PAW double counting = 81884.10650871 -81487.26517564
entropy T*S EENTRO = 0.02523188
eigenvalues EBANDS = -5230.90182271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.66428037 eV
energy without entropy = -841.68951226 energy(sigma->0) = -841.67269100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3839930E-05 (-0.9570135E-07)
number of electron 560.0000206 magnetization
augmentation part 41.5619062 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.43242589
-Hartree energ DENC = -77932.92677485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.13851791
PAW double counting = 81884.17750030 -81487.33614222
entropy T*S EENTRO = 0.02523190
eigenvalues EBANDS = -5230.89221414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.66428421 eV
energy without entropy = -841.68951611 energy(sigma->0) = -841.67269485
--------------------------------------------------------------------------------------------------------
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 -90.2639 2 -90.2794 3 -90.1841 4 -89.9754 5 -90.0285
6 -90.2225 7 -90.3398 8 -90.1569 9 -90.2257 10 -89.9360
11 -89.9497 12 -90.3642 13 -90.2104 14 -90.1882 15 -90.4108
16 -90.2597 17 -91.1010 18 -89.9894 19 -90.3369 20 -90.1934
21 -90.3875 22 -90.2035 23 -90.1573 24 -90.6505 25 -89.9695
26 -90.5123 27 -90.1886 28 -91.1738 29 -90.7206 30 -90.4778
31 -91.2422 32 -75.4725 33 -76.2493 34 -76.1421 35 -75.9814
36 -76.4865 37 -76.0745 38 -76.1363 39 -75.8284 40 -76.0728
41 -76.1948 42 -76.0810 43 -75.7093 44 -76.1626 45 -76.2630
46 -76.1653 47 -76.6212 48 -75.5010 49 -75.9562 50 -76.0960
51 -76.0067 52 -76.4600 53 -76.1727 54 -76.1503 55 -76.1702
56 -76.0615 57 -76.2399 58 -76.0616 59 -76.2796 60 -76.0963
61 -76.0542 62 -76.4341 63 -75.5015 64 -76.4478 65 -76.1247
66 -76.8516 67 -76.5367 68 -76.3775 69 -76.1081 70 -76.5253
71 -76.0832 72 -76.3100 73 -76.0668 74 -76.4834 75 -76.2381
76 -76.6871 77 -76.2589 78 -76.3075 79 -75.5287 80 -76.0625
81 -76.0841 82 -76.5291 83 -76.5249 84 -76.1909 85 -76.1492
86 -76.8831 87 -76.0609 88 -76.4834 89 -76.0499 90 -76.4180
91 -76.1514 92 -76.3891 93 -76.1627 94 -75.8703 95 -76.5378
96 -76.4065 97 -76.2881 98 -76.2897 99 -75.8942 100 -75.7600
101 -74.2293 102 -38.9604 103 -40.7018 104 -38.9986 105 -40.6636
106 -38.9725 107 -40.7448 108 -39.0044 109 -40.7326 110 -40.3822
111 -40.2748 112 -40.5319 113 -40.1582 114 -39.9662 115 -39.6780
116 -37.8862 117 -37.9076
E-fermi : -0.7382 XC(G=0): -6.1633 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8297 2.00000
3 -21.7828 2.00000
4 -21.6528 2.00000
5 -21.6115 2.00000
6 -21.5151 2.00000
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205 -4.2440 2.00000
206 -4.2227 2.00000
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208 -4.1822 2.00000
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215 -3.9845 2.00000
216 -3.9627 2.00000
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250 -3.2243 2.00000
251 -3.2113 2.00000
252 -3.1848 2.00000
253 -3.1515 2.00000
254 -3.1381 2.00000
255 -3.1227 2.00000
256 -3.0829 2.00000
257 -3.0706 2.00000
258 -3.0518 2.00000
259 -3.0453 2.00000
260 -3.0280 2.00000
261 -3.0139 2.00000
262 -3.0028 2.00000
263 -2.9721 2.00000
264 -2.9610 2.00000
265 -2.8871 2.00000
266 -2.8449 2.00000
267 -2.8328 2.00000
268 -2.8124 2.00000
269 -2.7736 2.00000
270 -2.7146 2.00000
271 -2.6715 2.00000
272 -2.6596 2.00000
273 -2.6329 2.00000
274 -2.5882 2.00000
275 -2.5715 2.00000
276 -2.5213 2.00000
277 -2.4485 2.00000
278 -2.4421 2.00000
279 -1.0118 2.06574
280 -0.8824 1.93413
281 2.1246 -0.00000
282 2.9236 -0.00000
283 2.9831 -0.00000
284 3.1387 -0.00000
285 3.7180 -0.00000
286 4.3886 -0.00000
287 4.4104 -0.00000
288 4.4371 -0.00000
289 4.5202 -0.00000
290 4.5956 0.00000
291 4.7136 0.00000
292 4.8001 0.00000
293 4.9667 0.00000
294 5.1320 0.00000
295 5.2118 0.00000
296 5.2382 0.00000
297 5.3124 0.00000
298 5.3309 0.00000
299 5.3974 0.00000
300 5.4537 0.00000
301 5.4678 0.00000
302 5.5090 0.00000
303 5.6789 0.00000
304 5.7286 0.00000
305 5.7790 0.00000
306 5.8508 0.00000
307 5.9017 0.00000
308 5.9483 0.00000
309 5.9841 0.00000
310 6.0733 0.00000
311 6.1671 0.00000
312 6.1928 0.00000
313 6.2338 0.00000
314 6.2582 0.00000
315 6.2787 0.00000
316 6.2896 0.00000
317 6.3372 0.00000
318 6.3640 0.00000
319 6.3973 0.00000
320 6.4232 0.00000
321 6.4629 0.00000
322 6.5200 0.00000
323 6.5299 0.00000
324 6.5777 0.00000
325 6.6065 0.00000
326 6.6392 0.00000
327 6.6831 0.00000
328 6.6885 0.00000
329 6.7430 0.00000
330 6.7861 0.00000
331 6.7951 0.00000
332 6.8184 0.00000
333 6.8444 0.00000
334 6.8721 0.00000
335 6.9051 0.00000
336 6.9202 0.00000
337 6.9438 0.00000
338 6.9715 0.00000
339 7.0478 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3451 2.00000
2 -21.8604 2.00000
3 -21.7550 2.00000
4 -21.6612 2.00000
5 -21.5947 2.00000
6 -21.5485 2.00000
7 -21.5338 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.205 26.799 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.799 37.402 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.987
-0.003 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.905 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.012 0.075 -0.082 -0.006 -0.033
-7.078 3.881 -0.118 -0.007 -0.042 0.047 0.004 0.019
0.200 -0.118 5.979 0.059 -0.119 -1.968 -0.016 0.046
0.012 -0.007 0.059 6.441 0.021 -0.016 -2.147 -0.009
0.075 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.965
-0.082 0.047 -1.968 -0.016 0.046 0.667 0.005 -0.018
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-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57536.27454 57618.61348-69185.64416 -10.00519 324.12665 -126.39966
Hartree 67560.89414 67308.25133-56936.18116 23.11787 375.62328 -77.37497
E(xc) -2607.98365 -2606.46378 -2607.79515 0.59208 -0.19283 -0.14852
Local ************************118214.69074 4.11387 -720.04661 172.71079
n-local -797.86663 -789.78201 -776.58132 -10.04009 -4.88457 0.06067
augment 335.30682 330.57472 329.34029 0.50444 1.79181 1.74790
Kinetic 10525.65292 10453.73361 10431.06501 7.04600 27.07883 23.79899
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -29.4512059 -30.2058849 -47.5085531 15.3289734 3.4965557 -5.6048003
in kB -21.2119847 -21.7555360 -34.2176380 11.0405649 2.5183650 -4.0368105
external PRESSURE = -25.7283863 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.568E+02 0.346E+02 -.911E+03 0.402E+02 -.551E+02 0.928E+03 0.168E+02 0.214E+02 -.172E+02 0.677E-04 -.158E-03 0.349E-03
0.888E+02 -.108E+03 -.787E+03 -.991E+02 0.111E+03 0.788E+03 0.130E+02 -.510E+01 0.143E+01 -.341E-03 0.120E-03 0.390E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.141E-04 -.414E-04 -.282E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.747E-04 -.957E-04 0.497E-04
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.100E-04 -.484E-05 0.267E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.665E-04 0.416E-04 0.306E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.738E-05 -.422E-04 0.252E-05
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.387E-05 -.945E-04 0.642E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.265E-04 -.343E-04 0.572E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.676E-05 0.442E-04 0.596E-04
-.309E+02 0.388E+02 -.270E+02 0.365E+02 -.419E+02 0.224E+02 -.555E+01 0.313E+01 0.457E+01 0.756E-04 -.639E-04 0.168E-04
0.456E+02 0.541E+02 -.955E+02 -.514E+02 -.588E+02 0.921E+02 0.578E+01 0.463E+01 0.339E+01 0.155E-04 0.236E-04 0.104E-03
0.480E+02 -.752E+02 -.146E+03 -.530E+02 0.818E+02 0.145E+03 0.501E+01 -.661E+01 0.520E+00 0.119E-03 -.147E-03 0.987E-04
-.256E+02 0.748E+02 -.162E+03 0.280E+02 -.826E+02 0.162E+03 -.239E+01 0.778E+01 -.407E+00 -.128E-04 -.162E-04 0.151E-03
0.270E+02 -.311E+01 -.199E+03 -.310E+02 0.566E+00 0.206E+03 0.399E+01 0.258E+01 -.663E+01 -.331E-04 0.134E-04 0.155E-03
-.814E+02 -.257E+02 -.158E+03 0.861E+02 0.279E+02 0.158E+03 -.656E+01 -.233E+01 -.141E+01 0.974E-05 -.176E-04 0.214E-04
-.232E+02 0.894E+01 -.147E+03 0.218E+02 -.786E+01 0.145E+03 -.210E+01 0.129E+01 -.205E+01 -.470E-04 -.646E-05 -.268E-04
0.435E+02 -.520E+02 -.130E+03 -.416E+02 0.503E+02 0.130E+03 0.115E+01 -.985E+00 0.713E+00 -.306E-04 0.350E-04 0.127E-03
-----------------------------------------------------------------------------------------------
-.895E+02 -.737E+02 0.678E+02 0.483E-12 0.199E-12 0.151E-11 0.896E+02 0.737E+02 -.678E+02 -.415E-04 -.181E-02 0.230E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.000802 0.070611 0.118060
3.61639 1.20186 7.19583 -0.069101 -0.054425 -0.038596
2.95770 0.86283 14.26731 -0.115342 -0.007929 0.033025
0.95336 3.86737 3.50655 -0.008545 -0.027033 0.009396
0.88511 3.71588 10.83686 -0.134725 0.449983 -0.597136
3.39957 3.60760 5.35624 -0.011223 0.012281 -0.050048
3.34233 3.38735 12.57298 -0.001557 -0.102666 -0.141439
1.23036 6.14443 8.94875 -0.096619 -0.208061 0.243626
3.67381 6.07690 7.18436 -0.027716 0.000670 0.074952
3.15882 5.78367 14.44052 0.224586 0.074777 0.246656
1.08088 8.72505 3.43409 0.003107 -0.009351 -0.009395
0.83505 8.52989 10.86021 0.299806 -0.122822 -0.058399
3.47900 8.48857 5.35309 -0.012178 -0.033863 -0.043777
3.34417 8.18318 12.62745 -0.040455 0.088916 -0.069910
6.06295 1.68164 9.06016 0.027323 -0.049095 -0.174890
8.44711 0.95776 7.22042 0.075760 -0.023292 -0.073845
7.92774 1.18181 14.44577 0.035789 0.102567 0.101552
5.78885 3.58967 3.47989 0.042972 -0.028499 0.020569
5.82152 4.13223 10.79981 -0.271099 0.833462 -0.180596
8.22723 3.38064 5.37634 0.024455 0.047255 -0.052762
8.14525 3.44005 12.55643 -0.047871 -0.016145 0.019157
6.13485 6.60862 9.02305 -0.060737 -0.066691 0.140912
8.50944 5.88563 7.14719 0.060612 0.028767 0.051299
7.96894 6.40339 15.25805 0.043034 -0.204938 0.069589
5.86005 8.46696 3.45793 0.043623 0.001098 0.033087
5.72428 9.00627 10.85230 0.319246 -0.662502 0.606579
8.32562 8.27961 5.30484 0.004072 0.011528 -0.075990
8.17330 8.33811 12.76223 0.024031 0.033887 -0.002070
9.40573 3.77179 15.24465 -0.153348 0.015071 0.020657
5.29653 2.09145 15.23022 0.034389 -0.152833 -0.123206
5.66604 4.91814 16.49012 -0.682983 0.826011 1.878503
0.67119 0.16173 2.42132 -0.009859 -0.014195 0.006073
0.76780 0.29346 10.27278 -0.126299 0.021513 -0.094978
2.91128 2.35946 6.28834 0.003442 0.016432 0.018499
2.94837 1.82312 12.94133 0.009278 0.016293 -0.038090
1.47831 2.63152 2.52086 0.008479 0.035619 -0.002802
1.49556 2.70844 9.72226 -0.026310 -0.159446 -0.094134
4.04844 4.78404 6.27610 0.023239 -0.081446 -0.023943
3.47760 4.26968 13.93698 0.033019 0.296457 0.303600
4.50654 3.02370 4.31286 0.035636 -0.020952 -0.005695
4.34341 3.66693 11.26079 -0.490620 -0.684501 1.278024
2.14386 4.25717 4.55451 -0.046001 0.022265 0.002944
1.90644 3.96222 12.03567 0.037264 0.015972 0.030992
2.57870 0.69806 8.34730 0.032961 -0.003026 -0.034072
1.47683 0.69901 14.93293 0.007739 0.013005 -0.008594
0.11021 1.42344 7.87481 -0.042510 0.024843 -0.043581
8.73701 2.24294 15.41969 -0.029129 0.017966 -0.031166
0.46855 5.08377 2.57039 -0.005112 -0.009317 0.011955
0.66453 5.14960 10.10374 -0.260178 0.155236 -0.444632
2.97805 7.24526 6.28421 -0.015833 0.057056 -0.023255
3.67218 6.70318 13.17130 -0.007532 -0.239013 0.266535
1.58928 7.44464 2.49881 0.004424 -0.005603 0.005415
1.37728 7.59736 9.65529 -0.033522 0.113574 0.022157
4.08337 9.68223 6.28579 0.021178 -0.036257 0.005585
3.65280 9.19978 13.85958 0.025926 -0.035204 -0.019192
4.61780 7.90053 4.34818 0.020579 0.002896 0.012080
4.25961 8.49336 11.33067 0.293379 0.134860 -0.266503
2.24916 9.12422 4.50229 -0.028765 0.025750 0.012415
1.79525 8.42990 12.17234 0.051047 -0.005796 0.039786
2.67365 5.63953 8.39714 0.062493 0.021743 -0.080892
0.25361 6.27231 7.66067 -0.017571 0.061476 -0.086859
9.01727 5.25751 15.89718 -0.004155 -0.030447 0.071741
5.41072 9.63904 2.44869 0.007850 -0.013705 -0.001012
5.58200 0.79556 10.34351 0.088585 -0.042442 0.227625
7.93904 1.91280 6.00913 -0.028557 0.032889 0.022526
7.63497 1.95243 13.02583 0.019052 0.003507 -0.033103
6.31234 2.32119 2.53686 -0.016142 0.020846 -0.002093
6.39338 3.17739 9.61049 0.080060 -0.060721 0.172313
8.53974 4.34863 6.64330 -0.012674 -0.095535 -0.050764
8.96393 4.17370 13.72843 0.028267 0.033611 -0.049629
9.47558 3.22251 4.35528 0.059775 -0.028336 -0.015776
9.19630 3.19497 11.41241 1.140146 -0.327323 -1.810226
6.95325 3.96298 4.55802 -0.051743 0.015204 -0.001269
6.85454 4.24814 12.05468 -0.005541 0.013081 -0.022740
7.36775 0.96360 8.43014 -0.082356 0.024254 0.062958
6.50934 0.95096 15.25175 0.056794 -0.125160 -0.043421
4.92637 1.82554 7.91693 0.062962 0.013835 0.068413
3.83990 1.46271 15.52031 -0.328323 -0.268049 -0.071039
5.37401 4.77851 2.47698 -0.006487 0.001914 -0.024758
5.70209 5.65574 10.26315 -0.179869 0.058720 -0.341875
8.02405 6.79255 5.89061 -0.033113 0.046013 -0.011949
8.11587 6.99766 13.72298 0.092253 0.094541 -0.169029
6.35244 7.18407 2.51896 0.010449 0.012730 -0.000582
6.29235 8.10836 9.62738 -0.003476 0.110385 -0.070390
8.64195 9.21814 6.59683 0.008844 -0.035111 0.002892
8.63585 9.52990 13.90553 0.008381 -0.029353 -0.021761
9.57290 8.14634 4.28435 0.068158 -0.025933 -0.001186
9.10077 8.08767 11.38626 -0.774511 0.311833 1.716999
7.05564 8.87635 4.48975 -0.066589 0.043505 -0.018936
6.73201 8.83821 12.16493 -0.012905 0.003468 -0.018363
7.53745 6.07474 8.42896 -0.015153 -0.010565 -0.021100
6.53820 5.61833 15.31506 -0.374348 0.145334 -0.411625
5.04257 6.65376 7.83014 -0.003760 0.020392 -0.061300
3.95843 5.91176 15.91047 0.511050 -0.290200 -0.101131
5.52693 3.28272 16.27570 -0.435234 1.217497 0.065505
5.28203 2.62902 13.67725 0.008451 -0.004713 -0.225405
8.07935 7.59352 16.36881 0.026348 0.093929 0.075967
1.17758 3.56654 15.77093 0.140491 -0.019535 0.005045
1.61097 6.29960 14.66012 0.323328 -0.105586 0.122460
6.67429 4.73121 17.88473 0.209648 0.898861 -0.118832
4.17203 6.27986 18.21493 2.647162 -1.774843 1.776644
0.97890 1.10553 2.51757 0.002613 -0.016333 -0.010290
1.91994 2.91559 1.70414 0.006952 -0.015837 0.000467
0.90863 5.97807 2.57133 0.009149 0.007935 -0.006410
2.02044 7.69333 1.66475 -0.000072 -0.013557 0.012349
5.74587 0.83143 2.53578 0.003588 -0.014134 -0.025300
6.68857 2.58671 1.68167 0.001373 -0.012039 0.005889
5.74850 5.70069 2.54215 0.013582 0.016681 -0.006390
6.74205 7.43679 1.66582 0.005630 -0.017706 0.010367
5.98857 2.22390 13.12751 0.022542 -0.003520 -0.049582
0.79696 0.14399 14.50299 -0.008227 -0.003570 -0.001402
7.48380 8.35602 16.27788 -0.002382 0.015537 0.032286
1.44425 2.62469 15.80545 0.024610 -0.014051 0.009051
1.15431 5.97514 15.46045 0.003611 0.037801 -0.008772
7.60679 5.09135 18.05338 -1.852227 -0.200556 -0.771807
4.99491 5.80439 19.00472 -3.502640 2.368518 -3.649232
3.52340 6.69872 17.12345 3.049438 -2.648897 1.093746
-----------------------------------------------------------------------------------
total drift: 0.068850 0.035843 0.023153
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -841.6642842136 eV
energy without entropy= -841.6895161117 energy(sigma->0) = -841.67269485
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.502 2.119
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.929 0.475 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.627 0.956 0.469 2.053
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
13 0.619 0.975 0.508 2.102
14 0.626 0.993 0.522 2.141
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.047
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.471 2.036
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.600 0.896 0.436 1.933
29 0.623 0.957 0.475 2.055
30 0.632 0.994 0.511 2.137
31 0.599 0.810 0.356 1.765
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.220
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 4.234
39 1.236 2.998 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.008 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.986 0.006 4.230
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.999 0.007 4.248
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.974 0.008 4.226
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.973 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.239 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.255 2.849 0.005 4.109
95 1.235 2.986 0.005 4.226
96 1.246 2.985 0.011 4.241
97 1.243 2.958 0.011 4.212
98 1.246 2.959 0.011 4.216
99 1.246 2.951 0.011 4.208
100 1.240 2.907 0.008 4.155
101 1.242 2.768 0.002 4.012
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.139 0.005 0.000 0.144
116 0.096 0.002 0.000 0.098
117 0.079 0.002 0.000 0.081
--------------------------------------------------
tot 107.99 238.84 15.99 362.81
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1074.697
User time (sec): 875.928
System time (sec): 198.769
Elapsed time (sec): 1074.967
Maximum memory used (kb): 943984.
Average memory used (kb): N/A
Minor page faults: 327422
Major page faults: 0
Voluntary context switches: 23293