./iterations/neb0_image05_iter63_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 17:38:50
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 0.087 0.609- 55 1.62 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 0.346 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 0.332 0.592 0.617- 39 1.62 94 1.63 51 1.64 99 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 1.64
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.838 0.539- 57 1.61 51 1.62 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 0.811 0.124 0.618- 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 0.354 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 0.816 0.658 0.652- 92 1.62 97 1.64 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 1.67
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.856 0.545- 90 1.63 82 1.65 88 1.69 86 1.73
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.538 0.223 0.651- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.567 0.517 0.707- 95 1.66 92 1.67 100 1.68 94 1.75 101 2.05
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.300 0.185 0.551- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.354 0.436 0.595- 10 1.62 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 0.150 0.071 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.382 0.687 0.563- 14 1.62 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 0.375 0.944 0.591- 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 1.61 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.862 0.520- 14 1.63 12 1.64
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.539 0.680- 29 1.66 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 0.783 0.202 0.557- 17 1.64 21 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 0.921 0.429 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 0.704 0.437 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.107 0.653- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.391 0.150 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 0.835 0.719 0.587- 24 1.65 28 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 0.881 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 1.67
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.668 0.583 0.656- 24 1.62 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.428 0.597 0.674- 10 1.63 31 1.75
95 0.552 0.350 0.695- 30 1.61 31 1.66
96 0.540 0.270 0.583- 110 0.99 30 1.65
97 0.833 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.367 0.673- 113 0.98 29 1.63
99 0.178 0.650 0.631- 114 0.98 10 1.64
100 0.675 0.515 0.763- 115 0.97 31 1.68
101 0.439 0.583 0.770- 116 0.99 117 1.00 31 2.05
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 0.614 0.226 0.560- 96 0.99
111 0.080 0.015 0.619- 45 0.98
112 0.771 0.859 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.126 0.611 0.662- 99 0.98
115 0.773 0.529 0.758- 100 0.97
116 0.500 0.630 0.798- 101 0.99
117 0.390 0.652 0.746- 101 1.00
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.301382190 0.087318620 0.608616090
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342681260 0.346079720 0.536198520
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.332360140 0.591695870 0.616869120
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344067380 0.838401170 0.538847800
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.810773720 0.124394210 0.617579050
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835806730 0.354157440 0.535953690
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815663780 0.657977430 0.652268950
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838214600 0.855874000 0.545266970
0.964286160 0.388330350 0.650981010
0.538356060 0.223306650 0.650643040
0.567304780 0.516668780 0.706621090
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300493620 0.184763440 0.551304450
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.354463910 0.436253670 0.594650860
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195671630 0.406318640 0.513673470
0.264636230 0.071637870 0.356300840
0.149717060 0.071272700 0.637082020
0.011309780 0.146078830 0.336132900
0.896785680 0.231928660 0.658774990
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381944210 0.687410210 0.563346220
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374800240 0.944227140 0.591467430
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.185133450 0.861794750 0.519650470
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922446920 0.538933030 0.679614750
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783098730 0.201763480 0.556561690
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921254450 0.429447590 0.585982960
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703918550 0.437127700 0.514450450
0.756106810 0.098888730 0.359836870
0.664927240 0.107162780 0.652598370
0.505562790 0.187344010 0.337930610
0.391207470 0.149684190 0.661748270
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834753020 0.718821720 0.586913290
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.881362100 0.979638500 0.594865660
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691081110 0.907002540 0.519390990
0.773522520 0.623413830 0.359786520
0.668077670 0.582611390 0.656063840
0.517488120 0.682834440 0.334225970
0.427647200 0.597057500 0.674087720
0.551785550 0.349794180 0.694832910
0.539663260 0.269629830 0.582700260
0.832923960 0.781587670 0.699256030
0.121153110 0.367378860 0.673169350
0.177560110 0.650447030 0.630547200
0.674934220 0.515399160 0.762904290
0.438650380 0.582932410 0.770325050
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
0.613611440 0.226337270 0.560267440
0.079505770 0.014552470 0.618898260
0.771387880 0.859412820 0.695034160
0.148450940 0.270484570 0.674077850
0.126088800 0.610679690 0.662333150
0.773204000 0.529178610 0.757675570
0.500001400 0.629788050 0.797968190
0.390026690 0.651977510 0.746144060
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
0.30138219 0.08731862 0.60861609
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34268126 0.34607972 0.53619852
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33236014 0.59169587 0.61686912
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34406738 0.83840117 0.53884780
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81077372 0.12439421 0.61757905
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83580673 0.35415744 0.53595369
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81566378 0.65797743 0.65226895
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83821460 0.85587400 0.54526697
0.96428616 0.38833035 0.65098101
0.53835606 0.22330665 0.65064304
0.56730478 0.51666878 0.70662109
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30049362 0.18476344 0.55130445
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35446391 0.43625367 0.59465086
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19567163 0.40631864 0.51367347
0.26463623 0.07163787 0.35630084
0.14971706 0.07127270 0.63708202
0.01130978 0.14607883 0.33613290
0.89678568 0.23192866 0.65877499
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38194421 0.68741021 0.56334622
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37480024 0.94422714 0.59146743
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18513345 0.86179475 0.51965047
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92244692 0.53893303 0.67961475
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78309873 0.20176348 0.55656169
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92125445 0.42944759 0.58598296
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70391855 0.43712770 0.51445045
0.75610681 0.09888873 0.35983687
0.66492724 0.10716278 0.65259837
0.50556279 0.18734401 0.33793061
0.39120747 0.14968419 0.66174827
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83475302 0.71882172 0.58691329
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88136210 0.97963850 0.59486566
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69108111 0.90700254 0.51939099
0.77352252 0.62341383 0.35978652
0.66807767 0.58261139 0.65606384
0.51748812 0.68283444 0.33422597
0.42764720 0.59705750 0.67408772
0.55178555 0.34979418 0.69483291
0.53966326 0.26962983 0.58270026
0.83292396 0.78158767 0.69925603
0.12115311 0.36737886 0.67316935
0.17756011 0.65044703 0.63054720
0.67493422 0.51539916 0.76290429
0.43865038 0.58293241 0.77032505
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
0.61361144 0.22633727 0.56026744
0.07950577 0.01455247 0.61889826
0.77138788 0.85941282 0.69503416
0.14845094 0.27048457 0.67407785
0.12608880 0.61067969 0.66233315
0.77320400 0.52917861 0.75767557
0.50000140 0.62978805 0.79796819
0.39002669 0.65197751 0.74614406
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93676450 0.85086058 14.25846300
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.33919586 3.37231154 12.56188734
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23862356 5.76567390 14.45181235
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35270265 8.16964929 12.62395383
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.90043858 1.21213699 14.46844436
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14436824 3.45102343 12.55615154
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94808888 6.41154263 15.28114823
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.16783129 8.33991014 12.77434009
9.39631291 3.78401520 15.25097479
5.24591372 2.17597146 15.24305694
5.52799931 5.03458593 16.55449278
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92810599 1.80039408 12.91578424
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.45400977 4.25099536 13.93129006
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90668698 3.95929885 12.03417768
2.57870011 0.69806233 8.34730206
1.45889094 0.69450400 14.92535370
0.11020612 1.42343886 7.87481402
8.73856664 2.25998708 15.43356966
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.72178660 6.69834506 13.19789497
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65217347 9.20085140 13.85670968
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80399958 8.39760382 12.17420492
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98861797 5.25153590 15.92179689
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63076462 1.96604791 13.03894917
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97699816 4.18467474 13.72822127
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85920761 4.25951219 12.05238052
7.36774671 0.96360343 8.43014304
6.47926380 1.04422842 15.28886578
4.92636561 1.82553998 7.91693019
3.81205077 1.45857065 15.50322671
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13410055 7.00442886 13.75001675
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.58827434 9.54591103 13.93632233
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73411548 8.83812299 12.16812591
7.53745096 6.07474385 8.42896346
6.50996260 5.67715182 15.37005370
5.04256984 6.65375729 7.83013907
4.16713116 5.81791934 15.79231140
5.37677497 3.40850642 16.27832307
5.25865150 2.62735935 13.65131523
8.11627760 7.61604036 16.38194651
1.18055467 3.57985717 15.77079612
1.73020253 6.33816400 14.77225803
6.57677502 5.02221434 17.87307758
4.27434967 5.68027994 18.04692877
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
5.97922623 2.20550279 13.12576630
0.77472966 0.14180392 14.49935039
7.51665035 8.37439353 16.28303789
1.44655346 2.63568821 15.79208016
1.22864962 5.95065832 15.51692909
7.53434720 5.15648571 17.75058080
4.87217364 6.13685629 18.69454341
3.80054488 6.35307749 17.48042427
--------------------------------------------------------------------------------------------------------
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 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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) : 0.4226745E+04 (-0.2387517E+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 = 46162.24995978
-Hartree energ DENC = -76271.20097104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19393989
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00985562
eigenvalues EBANDS = -1937.56808721
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.74461344 eV
energy without entropy = 4226.73475782 energy(sigma->0) = 4226.74132824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4656759E+04 (-0.4561307E+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 = 46162.24995978
-Hartree energ DENC = -76271.20097104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19393989
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01377142
eigenvalues EBANDS = -6594.33087686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.01426041 eV
energy without entropy = -430.02803183 energy(sigma->0) = -430.01885088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5125159E+03 (-0.5102743E+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 = 46162.24995978
-Hartree energ DENC = -76271.20097104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19393989
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05539740
eigenvalues EBANDS = -7106.88844342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.53020099 eV
energy without entropy = -942.58559839 energy(sigma->0) = -942.54866679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1224782E+02 (-0.1220162E+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 = 46162.24995978
-Hartree energ DENC = -76271.20097104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19393989
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05731296
eigenvalues EBANDS = -7119.13817595
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.77801796 eV
energy without entropy = -954.83533092 energy(sigma->0) = -954.79712228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4022432E+00 (-0.4017153E+00)
number of electron 560.0000162 magnetization
augmentation part 51.8883001 magnetization
Broyden mixing:
rms(total) = 0.81130E+01 rms(broyden)= 0.81074E+01
rms(prec ) = 0.84253E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -76271.20097104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19393989
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05663885
eigenvalues EBANDS = -7119.53974501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.18026113 eV
energy without entropy = -955.23689998 energy(sigma->0) = -955.19914075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080795E+03 (-0.4699159E+02)
number of electron 560.0000136 magnetization
augmentation part 42.2578363 magnetization
Broyden mixing:
rms(total) = 0.37447E+01 rms(broyden)= 0.37424E+01
rms(prec ) = 0.37783E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -77592.47224585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.92877427
PAW double counting = 45836.86338772 -45440.19560358
entropy T*S EENTRO = 0.05129833
eigenvalues EBANDS = -5750.24351485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10077320 eV
energy without entropy = -847.15207154 energy(sigma->0) = -847.11787265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.5375160E+00 (-0.1481238E+01)
number of electron 560.0000139 magnetization
augmentation part 41.5647887 magnetization
Broyden mixing:
rms(total) = 0.14627E+01 rms(broyden)= 0.14624E+01
rms(prec ) = 0.14937E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
1.2750 1.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -77812.31321590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.07737881
PAW double counting = 65350.22874566 -64953.24332387
entropy T*S EENTRO = 0.09590394
eigenvalues EBANDS = -5541.37587658
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56325718 eV
energy without entropy = -846.65916112 energy(sigma->0) = -846.59522516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3759
total energy-change (2. order) : 0.3237806E+00 (-0.1449013E+00)
number of electron 560.0000137 magnetization
augmentation part 41.7876225 magnetization
Broyden mixing:
rms(total) = 0.62946E+00 rms(broyden)= 0.62919E+00
rms(prec ) = 0.65280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4431
1.0486 1.0486 2.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -77926.56172494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.94443003
PAW double counting = 75206.62067085 -74809.66818519
entropy T*S EENTRO = 0.09074015
eigenvalues EBANDS = -5430.63253823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23947656 eV
energy without entropy = -846.33021671 energy(sigma->0) = -846.26972328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.1281482E+00 (-0.1106287E+00)
number of electron 560.0000135 magnetization
augmentation part 41.7377820 magnetization
Broyden mixing:
rms(total) = 0.15914E+00 rms(broyden)= 0.15899E+00
rms(prec ) = 0.17412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3657
2.4588 1.0927 1.0927 0.8184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -78045.21761752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.72213292
PAW double counting = 81754.05729996 -81357.57589079
entropy T*S EENTRO = 0.02663889
eigenvalues EBANDS = -5316.09102265
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11132840 eV
energy without entropy = -846.13796730 energy(sigma->0) = -846.12020803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1982610E-01 (-0.3156743E-01)
number of electron 560.0000135 magnetization
augmentation part 41.6824796 magnetization
Broyden mixing:
rms(total) = 0.10416E+00 rms(broyden)= 0.10410E+00
rms(prec ) = 0.11506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3331
2.5124 1.2743 1.0497 0.9145 0.9145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -78088.37438305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19569157
PAW double counting = 82879.17530036 -82482.78201687
entropy T*S EENTRO = 0.03874190
eigenvalues EBANDS = -5274.31196698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09150230 eV
energy without entropy = -846.13024420 energy(sigma->0) = -846.10441627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1335006E-01 (-0.7526641E-02)
number of electron 560.0000135 magnetization
augmentation part 41.6868644 magnetization
Broyden mixing:
rms(total) = 0.61103E-01 rms(broyden)= 0.60987E-01
rms(prec ) = 0.72081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
2.5310 1.4426 1.0528 0.8468 0.9241 0.9241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -78107.35119642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44630428
PAW double counting = 82685.80095538 -82289.32182710
entropy T*S EENTRO = 0.04222452
eigenvalues EBANDS = -5255.66174366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07815224 eV
energy without entropy = -846.12037675 energy(sigma->0) = -846.09222708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3822
total energy-change (2. order) : 0.4409329E-02 (-0.1471864E-02)
number of electron 560.0000135 magnetization
augmentation part 41.6806138 magnetization
Broyden mixing:
rms(total) = 0.45713E-01 rms(broyden)= 0.45573E-01
rms(prec ) = 0.56441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
2.5486 1.8053 0.9949 0.9949 1.0050 0.9049 0.5315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -78118.82537593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61642510
PAW double counting = 82531.45317173 -82134.94246331
entropy T*S EENTRO = 0.03898880
eigenvalues EBANDS = -5244.38162006
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07374291 eV
energy without entropy = -846.11273171 energy(sigma->0) = -846.08673918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.6596175E-02 (-0.5031352E-03)
number of electron 560.0000135 magnetization
augmentation part 41.6805777 magnetization
Broyden mixing:
rms(total) = 0.22880E-01 rms(broyden)= 0.22873E-01
rms(prec ) = 0.33998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3099
2.5116 2.5116 1.0668 1.0668 0.9036 0.9036 0.8261 0.6890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -78132.39743387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72496582
PAW double counting = 82349.96709456 -81953.40841097
entropy T*S EENTRO = 0.04181711
eigenvalues EBANDS = -5230.96231015
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06714673 eV
energy without entropy = -846.10896385 energy(sigma->0) = -846.08108577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1949178E-02 (-0.7186353E-03)
number of electron 560.0000134 magnetization
augmentation part 41.6826503 magnetization
Broyden mixing:
rms(total) = 0.24275E-01 rms(broyden)= 0.24120E-01
rms(prec ) = 0.31329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
2.6770 2.5663 1.0190 1.0190 1.1277 1.1277 0.8955 0.6406 0.6406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -78149.56077052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81239651
PAW double counting = 82165.28765158 -81768.67616635
entropy T*S EENTRO = 0.04226806
eigenvalues EBANDS = -5213.93770760
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06519756 eV
energy without entropy = -846.10746561 energy(sigma->0) = -846.07928691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) :-0.4376125E-03 (-0.3344650E-03)
number of electron 560.0000135 magnetization
augmentation part 41.6830478 magnetization
Broyden mixing:
rms(total) = 0.12337E-01 rms(broyden)= 0.12193E-01
rms(prec ) = 0.18362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
2.9102 2.5611 1.5221 1.0243 1.0243 1.0520 0.9095 0.9095 0.6376 0.6376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -78158.78504170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85323155
PAW double counting = 82144.10141206 -81747.47867267
entropy T*S EENTRO = 0.04257813
eigenvalues EBANDS = -5204.76627330
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06563517 eV
energy without entropy = -846.10821330 energy(sigma->0) = -846.07982788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.3567385E-02 (-0.1639478E-03)
number of electron 560.0000135 magnetization
augmentation part 41.6816935 magnetization
Broyden mixing:
rms(total) = 0.68801E-02 rms(broyden)= 0.68475E-02
rms(prec ) = 0.10691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4144
3.5024 2.4930 2.4930 1.0040 1.0040 1.0353 1.0353 0.8687 0.8687 0.6271
0.6271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -78172.20605929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90699367
PAW double counting = 82169.30352928 -81772.67916348
entropy T*S EENTRO = 0.04175946
eigenvalues EBANDS = -5191.40339296
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06920255 eV
energy without entropy = -846.11096201 energy(sigma->0) = -846.08312237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4174611E-02 (-0.1681153E-03)
number of electron 560.0000135 magnetization
augmentation part 41.6810947 magnetization
Broyden mixing:
rms(total) = 0.61028E-02 rms(broyden)= 0.60887E-02
rms(prec ) = 0.76341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
4.1323 2.5856 2.4089 1.1627 1.1627 1.0472 1.0472 0.9264 0.9264 0.8474
0.6247 0.6247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -78182.01038616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93784545
PAW double counting = 82206.80731087 -81810.18692853
entropy T*S EENTRO = 0.04051641
eigenvalues EBANDS = -5181.62886597
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07337716 eV
energy without entropy = -846.11389357 energy(sigma->0) = -846.08688263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2280806E-02 (-0.8337827E-04)
number of electron 560.0000135 magnetization
augmentation part 41.6808382 magnetization
Broyden mixing:
rms(total) = 0.49069E-02 rms(broyden)= 0.48882E-02
rms(prec ) = 0.58021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
4.4258 2.5938 2.4559 1.2066 1.2066 0.9558 0.9558 0.9792 0.9792 1.0132
0.6257 0.6257 0.7309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -78185.93729291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94023249
PAW double counting = 82205.03428652 -81808.41433133
entropy T*S EENTRO = 0.03936729
eigenvalues EBANDS = -5177.70505080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07565797 eV
energy without entropy = -846.11502526 energy(sigma->0) = -846.08878040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.8837903E-03 (-0.2087337E-04)
number of electron 560.0000135 magnetization
augmentation part 41.6805627 magnetization
Broyden mixing:
rms(total) = 0.30730E-02 rms(broyden)= 0.30683E-02
rms(prec ) = 0.37629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
5.2804 2.7558 2.4806 1.3719 1.3719 0.9981 0.9981 1.0961 1.0961 0.9766
0.6250 0.6250 0.7957 0.7957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -78187.24906956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94059941
PAW double counting = 82210.43008193 -81813.81031766
entropy T*S EENTRO = 0.03919341
eigenvalues EBANDS = -5176.39416005
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07654176 eV
energy without entropy = -846.11573517 energy(sigma->0) = -846.08960623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.7702294E-03 (-0.9071465E-05)
number of electron 560.0000135 magnetization
augmentation part 41.6807188 magnetization
Broyden mixing:
rms(total) = 0.18823E-02 rms(broyden)= 0.18807E-02
rms(prec ) = 0.24315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6478
6.8273 3.0441 2.5579 1.7760 1.5373 1.0008 1.0008 1.1113 1.1113 0.9556
0.9556 0.6259 0.6259 0.8680 0.7190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -78188.69929990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93955346
PAW double counting = 82215.28551539 -81818.66516374
entropy T*S EENTRO = 0.03908450
eigenvalues EBANDS = -5174.94413248
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07731199 eV
energy without entropy = -846.11639649 energy(sigma->0) = -846.09034016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.8388028E-03 (-0.4719332E-05)
number of electron 560.0000135 magnetization
augmentation part 41.6807703 magnetization
Broyden mixing:
rms(total) = 0.13909E-02 rms(broyden)= 0.13864E-02
rms(prec ) = 0.16124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6634
7.2134 3.2338 2.5551 2.1965 1.1060 1.1060 1.2178 1.2178 0.9688 0.9688
0.6259 0.6259 0.9878 0.9188 0.9188 0.7538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -78189.96475589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93762564
PAW double counting = 82215.36235044 -81818.74121771
entropy T*S EENTRO = 0.03871208
eigenvalues EBANDS = -5173.67799613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07815079 eV
energy without entropy = -846.11686288 energy(sigma->0) = -846.09105482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2922
total energy-change (2. order) :-0.1873812E-03 (-0.8261527E-05)
number of electron 560.0000135 magnetization
augmentation part 41.6809243 magnetization
Broyden mixing:
rms(total) = 0.76194E-03 rms(broyden)= 0.75911E-03
rms(prec ) = 0.90085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6283
7.3952 3.4821 2.5515 2.3384 1.1543 1.1543 1.1723 1.1723 0.9569 0.9569
0.6260 0.6260 0.9564 0.9564 0.9193 0.7404 0.5229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -78190.23678702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93674050
PAW double counting = 82212.20779937 -81815.58631588
entropy T*S EENTRO = 0.03847590
eigenvalues EBANDS = -5173.40538181
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07833818 eV
energy without entropy = -846.11681408 energy(sigma->0) = -846.09116348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.8263074E-04 (-0.1326102E-05)
number of electron 560.0000135 magnetization
augmentation part 41.6808490 magnetization
Broyden mixing:
rms(total) = 0.80683E-03 rms(broyden)= 0.80628E-03
rms(prec ) = 0.89506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6209
7.5636 3.4828 2.5604 2.2115 1.2980 1.2980 1.1100 1.1100 0.8814 0.8814
0.9704 0.9704 0.6258 0.6258 1.0368 0.9817 0.8373 0.7317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -78190.30471269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93678664
PAW double counting = 82210.95007860 -81814.32865223
entropy T*S EENTRO = 0.03842951
eigenvalues EBANDS = -5173.33748140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07842081 eV
energy without entropy = -846.11685032 energy(sigma->0) = -846.09123064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3938580E-04 (-0.3104549E-06)
number of electron 560.0000135 magnetization
augmentation part 41.6808400 magnetization
Broyden mixing:
rms(total) = 0.49002E-03 rms(broyden)= 0.48992E-03
rms(prec ) = 0.56129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7177
8.0703 3.9523 2.4879 2.4879 2.4808 1.1408 1.1408 1.0886 1.0886 0.9603
0.9603 1.1027 1.1027 0.6259 0.6259 0.9045 0.9045 0.8003 0.7109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -78190.36455280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93732037
PAW double counting = 82210.91220928 -81814.29075146
entropy T*S EENTRO = 0.03843411
eigenvalues EBANDS = -5173.27825046
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07846019 eV
energy without entropy = -846.11689430 energy(sigma->0) = -846.09127156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3681167E-04 (-0.6186452E-06)
number of electron 560.0000135 magnetization
augmentation part 41.6808292 magnetization
Broyden mixing:
rms(total) = 0.27189E-03 rms(broyden)= 0.27115E-03
rms(prec ) = 0.30045E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7032
8.2521 4.1919 2.6781 2.4766 2.2332 1.0886 1.0886 1.2445 1.2445 1.0094
1.0094 0.6259 0.6259 0.9666 0.9666 1.0170 1.0170 0.8096 0.8096 0.7095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -78190.42832020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93774258
PAW double counting = 82210.06007069 -81813.43840687
entropy T*S EENTRO = 0.03844604
eigenvalues EBANDS = -5173.21516002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07849700 eV
energy without entropy = -846.11694305 energy(sigma->0) = -846.09131235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4502916E-05 (-0.2214066E-06)
number of electron 560.0000135 magnetization
augmentation part 41.6808292 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.24995978
-Hartree energ DENC = -78190.43930194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93777956
PAW double counting = 82210.05355408 -81813.43181021
entropy T*S EENTRO = 0.03842748
eigenvalues EBANDS = -5173.20428126
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07850151 eV
energy without entropy = -846.11692899 energy(sigma->0) = -846.09131067
--------------------------------------------------------------------------------------------------------
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 -90.0927 2 -90.1660 3 -89.8405 4 -89.9699 5 -89.7384
6 -90.1617 7 -89.9719 8 -89.9717 9 -90.1085 10 -89.5616
11 -89.9511 12 -90.1853 13 -90.1524 14 -89.9669 15 -90.2515
16 -90.1453 17 -90.8456 18 -89.9845 19 -90.1216 20 -90.1313
21 -90.1535 22 -90.0395 23 -90.0391 24 -90.2260 25 -89.9704
26 -90.3375 27 -90.1304 28 -90.9958 29 -90.4751 30 -90.2509
31 -90.4288 32 -75.4983 33 -76.0790 34 -76.0533 35 -75.5569
36 -76.5119 37 -75.8441 38 -76.0476 39 -75.3703 40 -76.0413
41 -75.9251 42 -76.0461 43 -75.3076 44 -76.0167 45 -76.0167
46 -76.0245 47 -76.4084 48 -75.5208 49 -75.7106 50 -76.0074
51 -75.7297 52 -76.4974 53 -75.9735 54 -76.0647 55 -75.8376
56 -76.0333 57 -76.0554 58 -76.0313 59 -76.0601 60 -75.9410
61 -75.9064 62 -76.2502 63 -75.5298 64 -76.2699 65 -76.0403
66 -76.5999 67 -76.5599 68 -76.1924 69 -76.0118 70 -76.2579
71 -76.0498 72 -76.0442 73 -76.0314 74 -76.2484 75 -76.0966
76 -76.3731 77 -76.1237 78 -75.9859 79 -75.5511 80 -75.8605
81 -76.0005 82 -76.2424 83 -76.5577 84 -76.0200 85 -76.0573
86 -76.5938 87 -76.0325 88 -76.2671 89 -76.0191 90 -76.2117
91 -76.0042 92 -75.5245 93 -76.0264 94 -75.4284 95 -75.9863
96 -76.0825 97 -76.0190 98 -76.0628 99 -75.6393 100 -75.5342
101 -77.7113 102 -38.9868 103 -40.7426 104 -39.0240 105 -40.7224
106 -39.0002 107 -40.7803 108 -39.0308 109 -40.7818 110 -40.0266
111 -40.0261 112 -40.3394 113 -39.9235 114 -39.7325 115 -39.8057
116 -40.9629 117 -40.6846
E-fermi : -1.9257 XC(G=0): -6.1283 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.6951 2.00000
4 -21.5248 2.00000
5 -21.4463 2.00000
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250 -3.0896 2.00000
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254 -3.0115 2.00000
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256 -2.9841 2.00000
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260 -2.9075 2.00000
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262 -2.8682 2.00000
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264 -2.8141 2.00000
265 -2.7748 2.00000
266 -2.7221 2.00000
267 -2.7023 2.00000
268 -2.6941 2.00000
269 -2.6202 2.00001
270 -2.6103 2.00001
271 -2.6028 2.00002
272 -2.5485 2.00010
273 -2.5226 2.00020
274 -2.5080 2.00030
275 -2.4818 2.00060
276 -2.4368 2.00180
277 -2.3953 2.00445
278 -2.2554 2.04168
279 -2.1226 2.04687
280 -2.0437 1.83073
281 2.7321 -0.00000
282 3.0768 -0.00000
283 3.5300 0.00000
284 3.9373 0.00000
285 4.3260 0.00000
286 4.3484 0.00000
287 4.5251 0.00000
288 4.6428 0.00000
289 4.7372 0.00000
290 4.9102 0.00000
291 4.9877 0.00000
292 5.0529 0.00000
293 5.1036 0.00000
294 5.2363 0.00000
295 5.2797 0.00000
296 5.3013 0.00000
297 5.4121 0.00000
298 5.4438 0.00000
299 5.4980 0.00000
300 5.5773 0.00000
301 5.6446 0.00000
302 5.7084 0.00000
303 5.7858 0.00000
304 5.9138 0.00000
305 5.9200 0.00000
306 5.9793 0.00000
307 6.0185 0.00000
308 6.0698 0.00000
309 6.1643 0.00000
310 6.1910 0.00000
311 6.2084 0.00000
312 6.2458 0.00000
313 6.3402 0.00000
314 6.3982 0.00000
315 6.4303 0.00000
316 6.4718 0.00000
317 6.4841 0.00000
318 6.5291 0.00000
319 6.5497 0.00000
320 6.5727 0.00000
321 6.6165 0.00000
322 6.6342 0.00000
323 6.6431 0.00000
324 6.7051 0.00000
325 6.7234 0.00000
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327 6.7864 0.00000
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330 6.8804 0.00000
331 6.9326 0.00000
332 6.9473 0.00000
333 6.9633 0.00000
334 7.0074 0.00000
335 7.0500 0.00000
336 7.0873 0.00000
337 7.1006 0.00000
338 7.1247 0.00000
339 7.1635 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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275 -2.5395 2.00013
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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
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26.771 37.362 -0.003 -0.002 -0.002 -0.006 -0.003 -0.003
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total augmentation occupancy 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 57722.64159 57501.07209-69061.65218 -8.42818 332.49883 -124.52557
Hartree 67771.29750 67306.73653-56887.64683 43.49734 366.00103 -65.75756
E(xc) -2610.74184 -2609.22573 -2610.74676 0.71842 -0.19770 -0.42445
Local ************************118039.27566 -17.73080 -714.36007 158.43649
n-local -801.81251 -797.00775 -782.89851 -10.22153 -3.59077 0.73599
augment 335.85449 331.36465 330.50038 0.11553 1.32660 1.88236
Kinetic 10537.02983 10464.27174 10448.81283 0.76940 19.28526 28.74826
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0324133 -26.6056253 -40.7582103 8.7201652 0.9631799 -0.9044731
in kB -13.7079365 -19.1624791 -29.3557601 6.2806261 0.6937223 -0.6514392
external PRESSURE = -20.7420586 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.451E+02 0.621E+02 -.183E+03 -.592E+02 -.758E+02 0.168E+03 0.132E+02 0.141E+02 0.172E+02 0.217E-03 0.103E-03 -.120E-02
0.114E+01 -.921E+02 0.655E+03 -.331E+01 0.113E+03 -.651E+03 0.207E+01 -.205E+02 -.413E+01 0.227E-03 0.972E-04 0.929E-03
0.242E+02 0.155E+02 -.388E+03 -.347E+02 -.878E+01 0.400E+03 0.103E+02 -.668E+01 -.122E+02 0.874E-04 0.497E-03 -.112E-02
-.364E+02 0.226E+02 0.127E+03 0.461E+02 -.301E+02 -.113E+03 -.974E+01 0.743E+01 -.146E+02 0.262E-03 -.845E-04 -.236E-03
0.269E+02 -.941E+02 -.627E+03 -.404E+02 0.908E+02 0.608E+03 0.138E+02 0.338E+01 0.191E+02 0.178E-02 -.952E-03 -.106E-03
-.233E+02 -.528E+02 0.302E+03 0.290E+02 0.659E+02 -.314E+03 -.566E+01 -.131E+02 0.112E+02 -.107E-04 0.349E-05 -.628E-04
0.830E+02 -.170E+03 -.804E+03 -.837E+02 0.181E+03 0.816E+03 0.623E+00 -.114E+02 -.117E+02 -.490E-03 -.280E-03 0.256E-03
0.184E+02 0.115E+03 -.935E+03 -.181E+02 -.120E+03 0.951E+03 -.387E+00 0.445E+01 -.169E+02 0.462E-03 -.169E-02 0.768E-03
-.119E+01 0.394E+01 -.486E+03 -.199E+02 0.189E+02 0.477E+03 0.212E+02 -.228E+02 0.827E+01 -.368E-03 -.106E-02 -.121E-02
-.893E+02 -.170E+03 -.946E+03 0.117E+03 0.163E+03 0.973E+03 -.278E+02 0.679E+01 -.267E+02 0.260E-03 0.495E-03 0.246E-03
-.906E+02 0.851E+01 -.922E+03 0.112E+03 0.224E+02 0.933E+03 -.217E+02 -.309E+02 -.105E+02 -.635E-03 -.797E-03 -.697E-04
0.974E+02 -.159E+03 -.720E+03 -.108E+03 0.185E+03 0.697E+03 0.106E+02 -.267E+02 0.236E+02 -.705E-03 -.511E-03 -.105E-02
-.937E+02 0.180E+02 -.936E+03 0.747E+02 -.253E+02 0.965E+03 0.188E+02 0.769E+01 -.281E+02 0.531E-03 -.153E-02 0.269E-02
0.156E+03 -.401E+02 -.868E+03 -.168E+03 0.244E+01 0.870E+03 0.128E+02 0.381E+02 -.200E+01 0.181E-03 -.159E-02 0.219E-02
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.537E+00 0.567E-04 0.158E-03 0.148E-03
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.114E-03 -.131E-03 0.241E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.126E+00 0.705E-04 0.172E-03 0.203E-03
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.143E-03 0.214E-04 0.328E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.480E+00 -.151E-04 -.821E-04 0.153E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.554E-04 -.655E-04 0.103E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.511E-05 -.511E-04 0.224E-03
-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.607E-04 0.457E-04 0.195E-03
-.322E+02 0.409E+02 -.287E+02 0.377E+02 -.440E+02 0.245E+02 -.554E+01 0.321E+01 0.430E+01 -.637E-05 -.671E-04 -.199E-03
0.462E+02 0.544E+02 -.950E+02 -.520E+02 -.589E+02 0.916E+02 0.582E+01 0.461E+01 0.336E+01 0.406E-05 0.180E-03 -.234E-03
0.477E+02 -.770E+02 -.145E+03 -.526E+02 0.836E+02 0.144E+03 0.501E+01 -.656E+01 0.610E+00 0.118E-03 0.586E-04 0.403E-04
-.240E+02 0.754E+02 -.160E+03 0.263E+02 -.831E+02 0.160E+03 -.237E+01 0.773E+01 -.286E+00 -.839E-04 -.503E-05 -.607E-04
0.329E+02 0.136E+01 -.196E+03 -.371E+02 -.437E+01 0.202E+03 0.434E+01 0.307E+01 -.614E+01 -.274E-03 -.246E-03 0.181E-03
-.924E+02 -.914E+01 -.147E+03 0.100E+03 0.102E+02 0.146E+03 -.810E+01 -.111E+01 0.753E+00 -.281E-03 -.268E-03 0.429E-03
-.318E+02 -.558E+02 -.176E+03 0.363E+02 0.588E+02 0.181E+03 -.486E+01 -.337E+01 -.522E+01 0.836E-04 -.250E-03 0.156E-03
0.613E+02 -.804E+02 -.111E+03 -.649E+02 0.849E+02 0.107E+03 0.377E+01 -.494E+01 0.454E+01 -.991E-05 -.116E-03 0.441E-03
-----------------------------------------------------------------------------------------------
-.105E+03 -.864E+02 0.806E+02 -.298E-12 -.412E-12 -.739E-12 0.105E+03 0.865E+02 -.806E+02 0.299E-02 -.935E-02 -.444E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.017756 0.150336 0.211638
3.61639 1.20186 7.19583 -0.072167 -0.048516 0.060450
2.93676 0.85086 14.25846 0.038734 0.230939 -0.346601
0.95336 3.86737 3.50655 -0.012236 -0.030112 0.111194
0.88511 3.71588 10.83686 -0.053727 0.464482 -0.453730
3.39957 3.60760 5.35624 -0.008189 0.011568 0.051834
3.33920 3.37231 12.56189 -0.109226 -0.215018 0.220646
1.23036 6.14443 8.94875 -0.126252 -0.239585 0.374680
3.67381 6.07690 7.18436 -0.031479 -0.001181 0.180604
3.23862 5.76567 14.45181 0.165416 -0.145340 0.068124
1.08088 8.72505 3.43409 -0.004328 -0.003550 0.100163
0.83505 8.52989 10.86021 0.423763 -0.233612 0.139015
3.47900 8.48857 5.35309 -0.011079 -0.037860 0.061291
3.35270 8.16965 12.62395 0.106447 -0.060869 0.500971
6.06295 1.68164 9.06016 0.027578 -0.023201 -0.095389
8.44711 0.95776 7.22042 0.089824 -0.010517 0.021433
7.90044 1.21214 14.46844 -0.023701 0.053182 0.143700
5.78885 3.58967 3.47989 0.043521 -0.031879 0.121651
5.82152 4.13223 10.79981 -0.317378 0.832735 -0.055543
8.22723 3.38064 5.37634 0.026730 0.041279 0.050616
8.14437 3.45102 12.55615 0.184143 -0.059291 0.204064
6.13485 6.60862 9.02305 -0.066487 -0.085579 0.230842
8.50944 5.88563 7.14719 0.085954 0.040184 0.155007
7.94809 6.41154 15.28115 -0.145750 -0.190585 0.134738
5.86005 8.46696 3.45793 0.045440 0.002078 0.142315
5.72428 9.00627 10.85230 0.368664 -0.673466 0.706120
8.32562 8.27961 5.30484 0.004997 -0.001397 0.030027
8.16783 8.33991 12.77434 0.162386 0.031051 0.156910
9.39631 3.78402 15.25097 0.116100 -0.010103 -0.039021
5.24591 2.17597 15.24306 -0.026999 0.122260 -0.042400
5.52800 5.03459 16.55449 -0.267715 0.182496 -0.690239
0.67119 0.16173 2.42132 -0.009349 -0.006591 -0.034556
0.76780 0.29346 10.27278 -0.102240 -0.020656 -0.058883
2.91128 2.35946 6.28834 0.002811 0.039063 -0.031868
2.92811 1.80039 12.91578 0.052245 0.088118 0.087831
1.47831 2.63152 2.52086 0.013416 0.021820 -0.039940
1.49556 2.70844 9.72226 -0.033698 -0.234558 -0.192488
4.04844 4.78404 6.27610 0.021610 -0.107119 -0.075761
3.45401 4.25100 13.93129 -0.023445 -0.108838 -0.013007
4.50654 3.02370 4.31286 0.058823 -0.019995 -0.056940
4.34341 3.66693 11.26079 -0.361266 -0.657449 1.077133
2.14386 4.25717 4.55451 -0.071683 0.024865 -0.049649
1.90669 3.95930 12.03418 -0.096876 0.032328 -0.154834
2.57870 0.69806 8.34730 0.057594 -0.011595 -0.084240
1.45889 0.69450 14.92535 -0.108586 -0.049835 0.026953
0.11021 1.42344 7.87481 -0.074701 0.009598 -0.092805
8.73857 2.25999 15.43357 -0.076640 -0.044578 0.007332
0.46855 5.08377 2.57039 -0.003898 0.006320 -0.027447
0.66453 5.14960 10.10374 -0.270449 0.212118 -0.530987
2.97805 7.24526 6.28421 -0.016284 0.085007 -0.077270
3.72179 6.69835 13.19789 -0.051937 0.283819 -0.238370
1.58928 7.44464 2.49881 0.012585 -0.020701 -0.037683
1.37728 7.59736 9.65529 -0.037955 0.116524 -0.044774
4.08337 9.68223 6.28579 0.020470 -0.061683 -0.044961
3.65217 9.20085 13.85671 -0.010506 -0.348714 -0.192719
4.61780 7.90053 4.34818 0.045220 0.004616 -0.042724
4.25961 8.49336 11.33067 0.402801 0.128883 -0.415661
2.24916 9.12422 4.50229 -0.054861 0.027246 -0.043323
1.80400 8.39760 12.17420 -0.214337 0.043589 -0.174771
2.67365 5.63953 8.39714 0.096677 0.027908 -0.138999
0.25361 6.27231 7.66067 -0.048342 0.064212 -0.149932
8.98862 5.25154 15.92180 0.128263 -0.066070 0.107642
5.41072 9.63904 2.44869 0.003506 -0.005556 -0.045107
5.58200 0.79556 10.34351 0.095793 -0.051627 0.206624
7.93904 1.91280 6.00913 -0.033155 0.054418 -0.026265
7.63076 1.96605 13.03895 0.009354 0.149908 -0.119826
6.31234 2.32119 2.53686 -0.014546 0.007298 -0.036700
6.39338 3.17739 9.61049 0.093443 -0.087488 0.137075
8.53974 4.34863 6.64330 -0.019684 -0.121686 -0.103106
8.97700 4.18467 13.72822 -0.071683 -0.017222 -0.113565
9.47558 3.22251 4.35528 0.085996 -0.022088 -0.067570
9.19630 3.19497 11.41241 1.022622 -0.338205 -1.755012
6.95325 3.96298 4.55802 -0.078803 0.017927 -0.054606
6.85921 4.25951 12.05238 -0.114454 0.047443 -0.105944
7.36775 0.96360 8.43014 -0.065427 0.015781 0.019307
6.47926 1.04423 15.28887 0.095065 -0.064365 0.031861
4.92637 1.82554 7.91693 0.042489 0.006601 0.023435
3.81205 1.45857 15.50323 -0.006648 0.069869 0.160747
5.37401 4.77851 2.47698 -0.010286 0.017708 -0.065711
5.70209 5.65574 10.26315 -0.184222 0.102528 -0.408689
8.02405 6.79255 5.89061 -0.039390 0.071586 -0.064974
8.13410 7.00443 13.75002 0.087515 0.229290 -0.446122
6.35244 7.18407 2.51896 0.011585 0.000665 -0.041011
6.29235 8.10836 9.62738 0.000040 0.109033 -0.092426
8.64195 9.21814 6.59683 0.004092 -0.059191 -0.048368
8.58827 9.54591 13.93632 0.049336 -0.144792 -0.080658
9.57290 8.14634 4.28435 0.097183 -0.019398 -0.056065
9.10077 8.08767 11.38626 -0.879488 0.386331 1.945485
7.05564 8.87635 4.48975 -0.094753 0.046073 -0.073477
6.73412 8.83812 12.16813 -0.182537 0.004403 -0.161639
7.53745 6.07474 8.42896 0.000647 -0.013080 -0.068702
6.50996 5.67715 15.37005 0.298874 0.076962 -0.361850
5.04257 6.65376 7.83014 -0.024345 0.021542 -0.109534
4.16713 5.81792 15.79231 -0.045200 0.013793 0.170234
5.37677 3.40851 16.27832 -0.050867 -0.067572 -0.029225
5.25865 2.62736 13.65132 0.043973 0.037029 -0.052602
8.11628 7.61604 16.38195 0.027293 0.096931 0.114634
1.18055 3.57986 15.77080 -0.067536 -0.009474 0.015053
1.73020 6.33816 14.77226 0.139476 -0.148513 0.207525
6.57678 5.02221 17.87308 -0.189540 0.374350 0.381888
4.27435 5.68028 18.04693 0.434332 0.405032 0.645039
0.97890 1.10553 2.51757 0.001874 -0.016703 -0.000182
1.91994 2.91559 1.70414 0.006154 -0.014789 0.015873
0.90863 5.97807 2.57133 0.005051 -0.000345 0.006069
2.02044 7.69333 1.66475 -0.002406 -0.010359 0.034796
5.74587 0.83143 2.53578 0.004856 -0.012246 -0.015042
6.68857 2.58671 1.68167 0.003351 -0.009853 0.018071
5.74850 5.70069 2.54215 0.013645 0.010277 0.005154
6.74205 7.43679 1.66582 0.009938 -0.017354 0.027886
5.97923 2.20550 13.12577 -0.109377 0.062751 0.102049
0.77473 0.14180 14.49935 -0.022989 0.010634 0.016815
7.51665 8.37439 16.28304 0.058872 0.032867 -0.004548
1.44655 2.63569 15.79208 0.014977 0.061238 -0.019521
1.22865 5.95066 15.51693 0.135847 0.070191 -0.102070
7.53435 5.15649 17.75058 -0.225786 -0.034636 -0.274008
4.87217 6.13686 18.69454 -0.378497 -0.396547 -0.290815
3.80054 6.35308 17.48042 0.138236 -0.445949 0.291914
-----------------------------------------------------------------------------------
total drift: 0.084584 0.031128 0.065950
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0785015061 eV
energy without entropy= -846.1169289907 energy(sigma->0) = -846.09131067
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.989 0.505 2.126
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.606 0.928 0.474 2.008
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.979 0.502 2.106
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.112
13 0.619 0.975 0.508 2.102
14 0.624 0.988 0.517 2.129
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.030 0.556 2.221
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.951 0.475 2.046
25 0.629 0.983 0.500 2.112
26 0.615 0.964 0.500 2.079
27 0.617 0.980 0.518 2.116
28 0.598 0.886 0.427 1.912
29 0.624 0.958 0.476 2.058
30 0.624 0.969 0.490 2.082
31 0.589 0.876 0.434 1.899
32 1.238 2.973 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 4.240
38 1.233 2.996 0.005 4.234
39 1.236 3.006 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.233 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.011 0.006 4.254
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.236 2.988 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 2.987 0.007 4.234
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 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.951 0.006 4.197
63 1.239 2.971 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 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 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 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.240 2.954 0.006 4.200
77 1.231 3.005 0.005 4.241
78 1.242 2.976 0.007 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 2.972 0.004 4.205
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 2.947 0.005 4.185
87 1.229 3.009 0.004 4.242
88 1.238 2.954 0.006 4.198
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.240 2.982 0.006 4.228
93 1.231 3.007 0.005 4.242
94 1.237 2.967 0.005 4.209
95 1.229 2.990 0.005 4.224
96 1.245 2.981 0.010 4.236
97 1.244 2.955 0.011 4.209
98 1.245 2.955 0.011 4.212
99 1.244 2.953 0.010 4.207
100 1.241 2.954 0.010 4.205
101 1.253 2.939 0.014 4.206
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 0.146 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.152 0.006 0.000 0.158
116 0.147 0.005 0.000 0.153
117 0.142 0.005 0.000 0.148
--------------------------------------------------
tot 108.08 239.21 16.07 363.36
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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): 1064.578
User time (sec): 859.808
System time (sec): 204.770
Elapsed time (sec): 1064.788
Maximum memory used (kb): 944508.
Average memory used (kb): N/A
Minor page faults: 333739
Major page faults: 0
Voluntary context switches: 23831