./iterations/neb0_image05_iter58_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 15:39:12
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 0.302 0.088 0.608- 55 1.63 35 1.64 45 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.346 0.536- 39 1.63 43 1.64 35 1.65 41 1.68
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 0.591 0.617- 39 1.61 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 1.63
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- 51 1.61 57 1.62 55 1.63 59 1.64
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 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 0.815 0.657 0.652- 92 1.61 97 1.64 82 1.67 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 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.539 0.223 0.650- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.566 0.516 0.707- 95 1.66 92 1.67 100 1.71 94 1.75 101 2.02
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 0.301 0.185 0.551- 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 0.355 0.437 0.595- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.68
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.406 0.513- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.149 0.072 0.637- 111 0.98 3 1.64
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.382 0.688 0.564- 14 1.61 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.63 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.862 0.520- 12 1.63 14 1.64
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.922 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 0.556- 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 0.921 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 0.392 0.149 0.662- 30 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.719 0.587- 28 1.65 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.882 0.979 0.595- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.668 0.583 0.656- 24 1.61 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.425 0.597 0.675- 10 1.63 31 1.75
95 0.551 0.349 0.694- 30 1.61 31 1.66
96 0.540 0.270 0.583- 110 0.98 30 1.65
97 0.832 0.781 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 0.97 10 1.64
100 0.674 0.512 0.764- 115 0.98 31 1.71
101 0.441 0.582 0.770- 116 0.97 117 0.99 31 2.02
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 0.98
111 0.080 0.014 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 0.125 0.611 0.662- 99 0.97
115 0.772 0.530 0.759- 100 0.98
116 0.496 0.632 0.797- 101 0.97
117 0.398 0.653 0.745- 101 0.99
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
0.301874990 0.088041850 0.608457220
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342038860 0.345519110 0.536426600
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.331742090 0.591395940 0.617014200
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344132040 0.837872780 0.539294300
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.810636110 0.124190600 0.617560480
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835917690 0.353884300 0.535935190
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.814525610 0.657436450 0.652422710
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838447440 0.855968220 0.545365690
0.964320560 0.388443530 0.650910010
0.538718500 0.223236990 0.650355140
0.566109800 0.516122940 0.706579270
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300883410 0.185416800 0.551470170
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.355244280 0.436580960 0.594530290
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195672620 0.406475660 0.513474670
0.264636230 0.071637870 0.356300840
0.149321560 0.071673650 0.637404030
0.011309780 0.146078830 0.336132900
0.896774710 0.231637560 0.658812490
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.382156690 0.687893820 0.563778480
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.375316090 0.943961190 0.591346150
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184967700 0.861981530 0.519550580
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922088090 0.538832510 0.679564510
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783261960 0.201797910 0.556301950
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921085050 0.429117650 0.585831390
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703785930 0.436907050 0.514376840
0.756106810 0.098888730 0.359836870
0.665173680 0.107156250 0.652545750
0.505562790 0.187344010 0.337930610
0.391774560 0.149087150 0.662180290
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834930240 0.718931700 0.586598840
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.881909670 0.979007470 0.594648980
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690744440 0.907123210 0.519230070
0.773522520 0.623413830 0.359786520
0.667562460 0.583037570 0.656466030
0.517488120 0.682834440 0.334225970
0.424829650 0.597128930 0.674885550
0.551196730 0.349262920 0.694435440
0.540321400 0.269731900 0.582651080
0.832419700 0.781291000 0.699209680
0.121019460 0.366993190 0.673114180
0.177614720 0.649763880 0.630672650
0.674321010 0.512174000 0.764132180
0.441135360 0.582157490 0.769844200
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
0.613893450 0.226241680 0.560234680
0.079719580 0.014335290 0.618810960
0.770701560 0.858737640 0.694989780
0.148472430 0.270147520 0.674166800
0.124641940 0.611356090 0.661938520
0.772006000 0.529992770 0.758824050
0.496205980 0.632431930 0.797104110
0.398000500 0.652642690 0.744977740
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
0.30187499 0.08804185 0.60845722
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34203886 0.34551911 0.53642660
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33174209 0.59139594 0.61701420
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34413204 0.83787278 0.53929430
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81063611 0.12419060 0.61756048
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83591769 0.35388430 0.53593519
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81452561 0.65743645 0.65242271
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83844744 0.85596822 0.54536569
0.96432056 0.38844353 0.65091001
0.53871850 0.22323699 0.65035514
0.56610980 0.51612294 0.70657927
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30088341 0.18541680 0.55147017
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35524428 0.43658096 0.59453029
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19567262 0.40647566 0.51347467
0.26463623 0.07163787 0.35630084
0.14932156 0.07167365 0.63740403
0.01130978 0.14607883 0.33613290
0.89677471 0.23163756 0.65881249
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38215669 0.68789382 0.56377848
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37531609 0.94396119 0.59134615
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18496770 0.86198153 0.51955058
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92208809 0.53883251 0.67956451
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78326196 0.20179791 0.55630195
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92108505 0.42911765 0.58583139
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70378593 0.43690705 0.51437684
0.75610681 0.09888873 0.35983687
0.66517368 0.10715625 0.65254575
0.50556279 0.18734401 0.33793061
0.39177456 0.14908715 0.66218029
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83493024 0.71893170 0.58659884
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88190967 0.97900747 0.59464898
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69074444 0.90712321 0.51923007
0.77352252 0.62341383 0.35978652
0.66756246 0.58303757 0.65646603
0.51748812 0.68283444 0.33422597
0.42482965 0.59712893 0.67488555
0.55119673 0.34926292 0.69443544
0.54032140 0.26973190 0.58265108
0.83241970 0.78129100 0.69920968
0.12101946 0.36699319 0.67311418
0.17761472 0.64976388 0.63067265
0.67432101 0.51217400 0.76413218
0.44113536 0.58215749 0.76984420
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
0.61389345 0.22624168 0.56023468
0.07971958 0.01433529 0.61881096
0.77070156 0.85873764 0.69498978
0.14847243 0.27014752 0.67416680
0.12464194 0.61135609 0.66193852
0.77200600 0.52999277 0.75882405
0.49620598 0.63243193 0.79710411
0.39800050 0.65264269 0.74497774
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94156650 0.85790796 14.25474104
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.33293610 3.36684877 12.56723073
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23260108 5.76275129 14.45521123
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35333272 8.16450049 12.63441429
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.89909766 1.21015295 14.46800931
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14544947 3.44836186 12.55571813
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.93699819 6.40627115 15.28475047
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17010016 8.34082825 12.77665287
9.39664812 3.78511806 15.24931142
5.24944545 2.17529267 15.23631211
5.51635505 5.02926709 16.55351303
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.93190423 1.80676063 12.91966667
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.46161394 4.25418458 13.92846538
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90669662 3.96082890 12.02952026
2.57870011 0.69806233 8.34730206
1.45503706 0.69841098 14.93289765
0.11020612 1.42343886 7.87481402
8.73845974 2.25715051 15.43444820
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.72385708 6.70305751 13.20802182
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65720008 9.19825990 13.85386837
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80238446 8.39942386 12.17186473
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98512142 5.25055640 15.92061988
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63235518 1.96638341 13.03286407
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97534747 4.18145970 13.72467034
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85791531 4.25736211 12.05065601
7.36774671 0.96360343 8.43014304
6.48166519 1.04416479 15.28763302
4.92636561 1.82553998 7.91693019
3.81757668 1.45275290 15.51334794
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13582744 7.00550054 13.74264991
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.59361004 9.53976207 13.93124602
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73083486 8.83929884 12.16435593
7.53745096 6.07474385 8.42896346
6.50494223 5.68130465 15.37947608
5.04256984 6.65375729 7.83013907
4.13967606 5.81861538 15.81100270
5.37103732 3.40332966 16.26901127
5.26506462 2.62835395 13.65016305
8.11136393 7.61314952 16.38086064
1.17925234 3.57609908 15.76950361
1.73073467 6.33150717 14.77519703
6.57079970 4.99078735 17.90184419
4.29856411 5.67272887 18.03566357
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
5.98197422 2.20457133 13.12499881
0.77681310 0.13968765 14.49730515
7.50996263 8.36781436 16.28199817
1.44676287 2.63240388 15.79416406
1.21455095 5.95724937 15.50768383
7.52267351 5.16441915 17.77748702
4.83518986 6.16261910 18.67430002
3.87824423 6.35955922 17.45310010
--------------------------------------------------------------------------------------------------------
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 1359 (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) : 0.4227695E+04 (-0.2387637E+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 = 46142.82472495
-Hartree energ DENC = -76249.99663355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29130483
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01198999
eigenvalues EBANDS = -1938.49675767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.69454495 eV
energy without entropy = 4227.68255497 energy(sigma->0) = 4227.69054829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4656101E+04 (-0.4560503E+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 = 46142.82472495
-Hartree energ DENC = -76249.99663355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29130483
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01550113
eigenvalues EBANDS = -6594.60109572
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.40628196 eV
energy without entropy = -428.42178308 energy(sigma->0) = -428.41144900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140026E+03 (-0.5117380E+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 = 46142.82472495
-Hartree energ DENC = -76249.99663355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29130483
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02977801
eigenvalues EBANDS = -7108.61793518
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.40884453 eV
energy without entropy = -942.43862254 energy(sigma->0) = -942.41877054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1231594E+02 (-0.1226899E+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 = 46142.82472495
-Hartree energ DENC = -76249.99663355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29130483
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02830736
eigenvalues EBANDS = -7120.93240734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.72478734 eV
energy without entropy = -954.75309470 energy(sigma->0) = -954.73422313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4050295E+00 (-0.4044995E+00)
number of electron 560.0000086 magnetization
augmentation part 51.8912322 magnetization
Broyden mixing:
rms(total) = 0.81129E+01 rms(broyden)= 0.81073E+01
rms(prec ) = 0.84252E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -76249.99663355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29130483
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02782799
eigenvalues EBANDS = -7121.33695745
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.12981682 eV
energy without entropy = -955.15764481 energy(sigma->0) = -955.13909282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080966E+03 (-0.4698686E+02)
number of electron 560.0000077 magnetization
augmentation part 42.2580789 magnetization
Broyden mixing:
rms(total) = 0.37452E+01 rms(broyden)= 0.37429E+01
rms(prec ) = 0.37787E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -77569.06708573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.04789416
PAW double counting = 45835.67248979 -45439.00176836
entropy T*S EENTRO = 0.04509610
eigenvalues EBANDS = -5754.27173501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03321310 eV
energy without entropy = -847.07830920 energy(sigma->0) = -847.04824513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.5247549E+00 (-0.1469005E+01)
number of electron 560.0000075 magnetization
augmentation part 41.5659731 magnetization
Broyden mixing:
rms(total) = 0.14585E+01 rms(broyden)= 0.14583E+01
rms(prec ) = 0.14885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.2774 1.2774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -77791.27998806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.19526416
PAW double counting = 65357.65859183 -64960.66304879
entropy T*S EENTRO = 0.08465570
eigenvalues EBANDS = -5543.04582897
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50845818 eV
energy without entropy = -846.59311388 energy(sigma->0) = -846.53667674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.3490846E+00 (-0.1233205E+00)
number of electron 560.0000078 magnetization
augmentation part 41.7854776 magnetization
Broyden mixing:
rms(total) = 0.61628E+00 rms(broyden)= 0.61617E+00
rms(prec ) = 0.63708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
1.0664 1.0664 2.3776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -77899.68449255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.10135931
PAW double counting = 75245.25784192 -74848.29511969
entropy T*S EENTRO = 0.07175628
eigenvalues EBANDS = -5438.15261480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15937359 eV
energy without entropy = -846.23112987 energy(sigma->0) = -846.18329235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.1306235E+00 (-0.5503297E-01)
number of electron 560.0000075 magnetization
augmentation part 41.7336512 magnetization
Broyden mixing:
rms(total) = 0.14835E+00 rms(broyden)= 0.14796E+00
rms(prec ) = 0.16854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3492
2.5146 1.0992 1.0992 0.6839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78029.01536433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.39226170
PAW double counting = 82520.11318131 -82123.67803174
entropy T*S EENTRO = 0.09173054
eigenvalues EBANDS = -5313.47442357
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02875014 eV
energy without entropy = -846.12048068 energy(sigma->0) = -846.05932698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.1031261E-01 (-0.3763143E-01)
number of electron 560.0000076 magnetization
augmentation part 41.6975464 magnetization
Broyden mixing:
rms(total) = 0.13796E+00 rms(broyden)= 0.13723E+00
rms(prec ) = 0.15734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1517
2.5135 1.1122 1.1122 0.6980 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78062.04365427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37696305
PAW double counting = 83090.62311145 -82694.23916158
entropy T*S EENTRO = 0.11274189
eigenvalues EBANDS = -5281.39033400
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01843752 eV
energy without entropy = -846.13117941 energy(sigma->0) = -846.05601815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.2126191E-01 (-0.6931498E-02)
number of electron 560.0000075 magnetization
augmentation part 41.6843315 magnetization
Broyden mixing:
rms(total) = 0.11101E+00 rms(broyden)= 0.11065E+00
rms(prec ) = 0.12315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0374
2.5259 1.1211 1.1211 0.5876 0.4344 0.4344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78068.65702569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47039121
PAW double counting = 82961.48006531 -82565.07424102
entropy T*S EENTRO = 0.12592566
eigenvalues EBANDS = -5274.88418703
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99717561 eV
energy without entropy = -846.12310127 energy(sigma->0) = -846.03915083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3903
total energy-change (2. order) : 0.6862492E-02 (-0.6013154E-02)
number of electron 560.0000077 magnetization
augmentation part 41.6835948 magnetization
Broyden mixing:
rms(total) = 0.86983E-01 rms(broyden)= 0.86568E-01
rms(prec ) = 0.10469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0567
2.5480 1.4255 1.0285 0.7770 0.7770 0.5624 0.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78072.61901872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54428532
PAW double counting = 82888.39532368 -82491.96050453
entropy T*S EENTRO = 0.12344382
eigenvalues EBANDS = -5271.01573864
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99031312 eV
energy without entropy = -846.11375694 energy(sigma->0) = -846.03146106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.6743144E-02 (-0.6460252E-02)
number of electron 560.0000075 magnetization
augmentation part 41.6840106 magnetization
Broyden mixing:
rms(total) = 0.10028E+00 rms(broyden)= 0.99588E-01
rms(prec ) = 0.11773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0518
2.5546 1.7848 0.9863 0.9801 0.9801 0.4378 0.4378 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78092.38189301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72014702
PAW double counting = 82574.42962570 -82177.90714219
entropy T*S EENTRO = 0.12428075
eigenvalues EBANDS = -5251.51048418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98356998 eV
energy without entropy = -846.10785073 energy(sigma->0) = -846.02499689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) : 0.4036530E-02 (-0.9864355E-02)
number of electron 560.0000077 magnetization
augmentation part 41.6832985 magnetization
Broyden mixing:
rms(total) = 0.85159E-01 rms(broyden)= 0.83960E-01
rms(prec ) = 0.10049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0077
2.5274 2.1073 1.0108 1.0108 0.6497 0.6147 0.6147 0.2783 0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78103.86217049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81314589
PAW double counting = 82392.43699993 -81995.86901894
entropy T*S EENTRO = 0.13722230
eigenvalues EBANDS = -5240.17760808
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97953345 eV
energy without entropy = -846.11675574 energy(sigma->0) = -846.02527421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.3636997E-02 (-0.2177206E-02)
number of electron 560.0000075 magnetization
augmentation part 41.6791478 magnetization
Broyden mixing:
rms(total) = 0.64105E-01 rms(broyden)= 0.63668E-01
rms(prec ) = 0.74332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9785
2.5481 2.1200 1.0384 1.0384 0.9895 0.5393 0.5393 0.3670 0.3670 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78113.76326669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89151769
PAW double counting = 82277.27084076 -81880.68508931
entropy T*S EENTRO = 0.13907625
eigenvalues EBANDS = -5230.37087108
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97589645 eV
energy without entropy = -846.11497270 energy(sigma->0) = -846.02225520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) : 0.3530990E-02 (-0.6237575E-03)
number of electron 560.0000076 magnetization
augmentation part 41.6796137 magnetization
Broyden mixing:
rms(total) = 0.49106E-01 rms(broyden)= 0.48927E-01
rms(prec ) = 0.59065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9783
2.5389 2.5389 1.0460 1.0460 0.8555 0.8555 0.4662 0.4662 0.3564 0.3564
0.2352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78119.35401664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91041989
PAW double counting = 82243.91518973 -81847.31052932
entropy T*S EENTRO = 0.13937469
eigenvalues EBANDS = -5224.81469974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97236546 eV
energy without entropy = -846.11174015 energy(sigma->0) = -846.01882369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.1548803E-02 (-0.2551619E-02)
number of electron 560.0000075 magnetization
augmentation part 41.6794243 magnetization
Broyden mixing:
rms(total) = 0.38737E-01 rms(broyden)= 0.38391E-01
rms(prec ) = 0.48679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9808
2.6492 2.5086 1.1159 1.1159 0.9373 0.9373 0.6544 0.4948 0.4948 0.3146
0.3146 0.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78127.90763461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95735036
PAW double counting = 82149.44271639 -81752.81341410
entropy T*S EENTRO = 0.13718686
eigenvalues EBANDS = -5216.32891750
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97081666 eV
energy without entropy = -846.10800352 energy(sigma->0) = -846.01654561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3057096E-03 (-0.4897943E-03)
number of electron 560.0000075 magnetization
augmentation part 41.6823185 magnetization
Broyden mixing:
rms(total) = 0.25851E-01 rms(broyden)= 0.25492E-01
rms(prec ) = 0.31822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9938
2.7601 2.5291 1.2350 1.2350 1.0137 1.0137 0.6407 0.6407 0.4970 0.4970
0.3125 0.3125 0.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78136.30157230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97819883
PAW double counting = 82155.93086935 -81759.28695122
entropy T*S EENTRO = 0.13609777
eigenvalues EBANDS = -5207.96966074
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97112236 eV
energy without entropy = -846.10722013 energy(sigma->0) = -846.01648829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.1658019E-02 (-0.2776258E-03)
number of electron 560.0000075 magnetization
augmentation part 41.6830185 magnetization
Broyden mixing:
rms(total) = 0.12714E-01 rms(broyden)= 0.12650E-01
rms(prec ) = 0.16788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0432
3.1331 2.5722 1.4627 1.2030 1.2030 1.1056 0.8333 0.6171 0.6171 0.5002
0.5002 0.3122 0.3122 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78144.61032051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00730215
PAW double counting = 82161.97907511 -81765.33263758
entropy T*S EENTRO = 0.13874612
eigenvalues EBANDS = -5199.69684161
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97278038 eV
energy without entropy = -846.11152650 energy(sigma->0) = -846.01902909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3776160E-02 (-0.2156086E-03)
number of electron 560.0000075 magnetization
augmentation part 41.6811658 magnetization
Broyden mixing:
rms(total) = 0.99549E-02 rms(broyden)= 0.97555E-02
rms(prec ) = 0.12563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1263
3.8896 2.5847 2.0899 1.1836 1.1836 1.1251 0.8541 0.7615 0.7615 0.5004
0.5004 0.6022 0.3129 0.3129 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78154.21171536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04567890
PAW double counting = 82171.61884748 -81774.97412336
entropy T*S EENTRO = 0.14133771
eigenvalues EBANDS = -5190.13847787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97655654 eV
energy without entropy = -846.11789425 energy(sigma->0) = -846.02366911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3071151E-02 (-0.7075228E-04)
number of electron 560.0000075 magnetization
augmentation part 41.6811579 magnetization
Broyden mixing:
rms(total) = 0.77520E-02 rms(broyden)= 0.77464E-02
rms(prec ) = 0.92958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1260
4.1848 2.5758 2.2153 1.2074 1.2074 0.9808 0.9808 0.8051 0.8051 0.5009
0.5009 0.5968 0.5968 0.3127 0.3127 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78159.82319266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05714603
PAW double counting = 82192.75548098 -81796.11260606
entropy T*S EENTRO = 0.14133926
eigenvalues EBANDS = -5184.53969120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97962770 eV
energy without entropy = -846.12096695 energy(sigma->0) = -846.02674078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1130946E-02 (-0.1974402E-04)
number of electron 560.0000075 magnetization
augmentation part 41.6810257 magnetization
Broyden mixing:
rms(total) = 0.45906E-02 rms(broyden)= 0.45808E-02
rms(prec ) = 0.58050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
4.4979 2.6234 2.2846 1.2894 1.2894 1.0764 0.9221 0.9221 0.9151 0.5004
0.5004 0.7257 0.7257 0.6361 0.3128 0.3128 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78161.68710650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06043192
PAW double counting = 82201.64931183 -81805.00747075
entropy T*S EENTRO = 0.14109711
eigenvalues EBANDS = -5182.67891820
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98075864 eV
energy without entropy = -846.12185575 energy(sigma->0) = -846.02779101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.1437137E-02 (-0.9339125E-05)
number of electron 560.0000075 magnetization
augmentation part 41.6809645 magnetization
Broyden mixing:
rms(total) = 0.23938E-02 rms(broyden)= 0.23828E-02
rms(prec ) = 0.31587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2529
5.6370 2.6182 2.4161 1.5839 1.5839 0.9822 0.9822 1.0464 1.0464 0.7677
0.7677 0.5005 0.5005 0.6308 0.6308 0.3128 0.3128 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78163.51104547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06022010
PAW double counting = 82211.31171976 -81814.67168025
entropy T*S EENTRO = 0.14089417
eigenvalues EBANDS = -5180.85420003
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98219578 eV
energy without entropy = -846.12308995 energy(sigma->0) = -846.02916050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.1068229E-02 (-0.7734094E-05)
number of electron 560.0000075 magnetization
augmentation part 41.6810268 magnetization
Broyden mixing:
rms(total) = 0.22787E-02 rms(broyden)= 0.22573E-02
rms(prec ) = 0.26675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
6.0983 2.8263 2.4850 1.7805 1.3542 1.1186 1.1186 0.9780 0.9780 0.5006
0.5006 0.8064 0.8064 0.8245 0.6658 0.6658 0.3128 0.3128 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78165.15307558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06175265
PAW double counting = 82216.56748047 -81819.92812060
entropy T*S EENTRO = 0.14061153
eigenvalues EBANDS = -5179.21380842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98326401 eV
energy without entropy = -846.12387554 energy(sigma->0) = -846.03013452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.3573279E-03 (-0.3316620E-05)
number of electron 560.0000075 magnetization
augmentation part 41.6808603 magnetization
Broyden mixing:
rms(total) = 0.10922E-02 rms(broyden)= 0.10731E-02
rms(prec ) = 0.13141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
6.7466 2.9189 2.5130 1.6111 1.6111 1.3205 1.0886 1.0886 1.0498 0.8327
0.8327 0.5006 0.5006 0.7769 0.6974 0.6974 0.6514 0.3128 0.3128 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78165.58479157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06242494
PAW double counting = 82216.97847589 -81820.34006477
entropy T*S EENTRO = 0.14077334
eigenvalues EBANDS = -5178.78233510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98362134 eV
energy without entropy = -846.12439467 energy(sigma->0) = -846.03054578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.2351397E-03 (-0.2167447E-05)
number of electron 560.0000075 magnetization
augmentation part 41.6808791 magnetization
Broyden mixing:
rms(total) = 0.13509E-02 rms(broyden)= 0.13422E-02
rms(prec ) = 0.15613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3634
7.2033 3.1038 2.4345 2.2362 1.5625 1.5625 0.9588 0.9588 1.0030 1.0030
1.0183 1.0183 0.5005 0.5005 0.7250 0.7250 0.6290 0.6290 0.3128 0.3128
0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78165.80527546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06211539
PAW double counting = 82215.94599459 -81819.30751998
entropy T*S EENTRO = 0.14058060
eigenvalues EBANDS = -5178.56164756
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98385648 eV
energy without entropy = -846.12443707 energy(sigma->0) = -846.03071667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1304148E-03 (-0.1019239E-05)
number of electron 560.0000075 magnetization
augmentation part 41.6808195 magnetization
Broyden mixing:
rms(total) = 0.50966E-03 rms(broyden)= 0.49995E-03
rms(prec ) = 0.60534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3999
7.6464 3.3786 2.5616 2.0780 2.0780 1.3085 1.2150 1.2150 0.9832 0.9832
1.0151 0.5005 0.5005 0.8940 0.7565 0.7565 0.7664 0.6510 0.6510 0.3128
0.3128 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78165.93047362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06244208
PAW double counting = 82214.11375937 -81817.47516876
entropy T*S EENTRO = 0.14064636
eigenvalues EBANDS = -5178.43708827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98398689 eV
energy without entropy = -846.12463325 energy(sigma->0) = -846.03086901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5259320E-04 (-0.5085210E-06)
number of electron 560.0000075 magnetization
augmentation part 41.6808372 magnetization
Broyden mixing:
rms(total) = 0.23112E-03 rms(broyden)= 0.22955E-03
rms(prec ) = 0.28598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4301
7.8147 3.9631 2.5838 2.2536 2.0550 1.3296 1.3296 1.3205 0.9562 0.9562
1.0124 1.0124 0.5005 0.5005 0.8832 0.7642 0.7642 0.7336 0.6506 0.6506
0.3128 0.3128 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78165.94105801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06209861
PAW double counting = 82214.10804029 -81817.46930525
entropy T*S EENTRO = 0.14058494
eigenvalues EBANDS = -5178.42629601
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98403948 eV
energy without entropy = -846.12462442 energy(sigma->0) = -846.03090113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2400106E-04 (-0.3031000E-06)
number of electron 560.0000075 magnetization
augmentation part 41.6808510 magnetization
Broyden mixing:
rms(total) = 0.19602E-03 rms(broyden)= 0.19425E-03
rms(prec ) = 0.22263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4292
7.8577 4.0677 2.6203 2.3874 1.6399 1.3353 1.3353 1.2307 1.2307 1.2510
0.9885 0.9885 0.5005 0.5005 0.9200 0.9200 0.8979 0.7460 0.7460 0.6398
0.6398 0.3128 0.3128 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78165.92449636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06193443
PAW double counting = 82213.25472092 -81816.61573361
entropy T*S EENTRO = 0.14055879
eigenvalues EBANDS = -5178.44294359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98406348 eV
energy without entropy = -846.12462227 energy(sigma->0) = -846.03091641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.4251051E-05 (-0.1205271E-06)
number of electron 560.0000075 magnetization
augmentation part 41.6808510 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46142.82472495
-Hartree energ DENC = -78165.92127286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06202020
PAW double counting = 82213.17717714 -81816.53813995
entropy T*S EENTRO = 0.14052825
eigenvalues EBANDS = -5178.44627646
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98406774 eV
energy without entropy = -846.12459598 energy(sigma->0) = -846.03091049
--------------------------------------------------------------------------------------------------------
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 -90.0389 2 -90.0446 3 -90.1318 4 -89.8395 5 -89.8508
6 -90.0278 7 -90.2132 8 -89.9411 9 -89.9847 10 -89.7963
11 -89.8402 12 -90.1888 13 -90.0245 14 -90.0860 15 -90.1671
16 -90.0051 17 -91.0115 18 -89.8430 19 -90.1218 20 -89.9944
21 -90.2474 22 -89.9447 23 -89.9130 24 -90.4192 25 -89.8444
26 -90.2901 27 -90.0033 28 -91.0321 29 -90.6438 30 -90.4211
31 -90.6577 32 -75.3925 33 -76.0673 34 -75.9141 35 -76.0076
36 -76.3929 37 -75.8662 38 -75.9027 39 -75.6599 40 -75.9047
41 -75.9833 42 -75.9269 43 -75.6064 44 -75.9109 45 -76.1910
46 -75.8873 47 -76.5364 48 -75.3706 49 -75.7982 50 -75.8613
51 -75.9474 52 -76.3829 53 -75.9587 54 -75.9257 55 -76.0563
56 -75.9097 57 -76.0411 58 -75.9218 59 -76.1198 60 -75.8475
61 -75.8098 62 -76.4253 63 -75.3818 64 -76.2253 65 -75.8748
66 -76.7286 67 -76.4245 68 -76.1462 69 -75.8668 70 -76.4179
71 -75.9229 72 -76.1501 73 -75.9171 74 -76.3042 75 -75.9583
76 -76.5592 77 -76.0040 78 -76.1710 79 -75.3757 80 -75.8112
81 -75.8453 82 -76.3290 83 -76.4301 84 -75.9350 85 -75.9015
86 -76.7200 87 -75.9291 88 -76.2747 89 -75.9270 90 -76.2167
91 -75.8722 92 -75.8479 93 -75.8899 94 -75.7201 95 -76.1771
96 -76.3248 97 -76.1797 98 -76.2344 99 -75.8759 100 -75.4793
101 -77.9380 102 -38.8761 103 -40.6276 104 -38.8872 105 -40.6133
106 -38.8590 107 -40.6520 108 -38.8739 109 -40.6608 110 -40.2512
111 -40.1413 112 -40.5207 113 -40.0938 114 -40.0294 115 -39.7607
116 -41.4550 117 -40.9253
E-fermi : -2.2202 XC(G=0): -6.1284 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.7982 2.00000
2 -22.2178 2.00000
3 -21.6453 2.00000
4 -21.6109 2.00000
5 -21.4809 2.00000
6 -21.4427 2.00000
7 -21.3517 2.00000
8 -21.3054 2.00000
9 -21.2666 2.00000
10 -21.2377 2.00000
11 -21.2092 2.00000
12 -21.1886 2.00000
13 -21.1750 2.00000
14 -21.1433 2.00000
15 -21.0318 2.00000
16 -20.9500 2.00000
17 -20.9158 2.00000
18 -20.8722 2.00000
19 -20.8357 2.00000
20 -20.7462 2.00000
21 -20.6954 2.00000
22 -20.6868 2.00000
23 -20.6794 2.00000
24 -20.6709 2.00000
25 -20.6154 2.00000
26 -20.5462 2.00000
27 -20.4531 2.00000
28 -20.4134 2.00000
29 -20.3444 2.00000
30 -20.3028 2.00000
31 -20.2618 2.00000
32 -20.2275 2.00000
33 -20.2037 2.00000
34 -20.1987 2.00000
35 -20.1495 2.00000
36 -20.0989 2.00000
37 -20.0653 2.00000
38 -20.0355 2.00000
39 -20.0008 2.00000
40 -19.9732 2.00000
41 -19.9428 2.00000
42 -19.9087 2.00000
43 -19.8742 2.00000
44 -19.8575 2.00000
45 -19.8071 2.00000
46 -19.7690 2.00000
47 -19.7528 2.00000
48 -19.7283 2.00000
49 -19.6831 2.00000
50 -19.6679 2.00000
51 -19.6602 2.00000
52 -19.6437 2.00000
53 -19.6348 2.00000
54 -19.6074 2.00000
55 -19.5997 2.00000
56 -19.5887 2.00000
57 -19.5828 2.00000
58 -19.5647 2.00000
59 -19.5564 2.00000
60 -19.5526 2.00000
61 -19.5437 2.00000
62 -19.5370 2.00000
63 -19.5322 2.00000
64 -19.5060 2.00000
65 -19.4967 2.00000
66 -19.4838 2.00000
67 -19.4683 2.00000
68 -19.4640 2.00000
69 -19.3926 2.00000
70 -19.1911 2.00000
71 -11.4741 2.00000
72 -11.0844 2.00000
73 -10.9792 2.00000
74 -10.8655 2.00000
75 -10.6896 2.00000
76 -10.6664 2.00000
77 -10.6582 2.00000
78 -10.6161 2.00000
79 -10.5875 2.00000
80 -10.5426 2.00000
81 -10.3478 2.00000
82 -10.2410 2.00000
83 -9.8872 2.00000
84 -9.8715 2.00000
85 -9.8315 2.00000
86 -9.7636 2.00000
87 -9.7161 2.00000
88 -9.6747 2.00000
89 -9.6212 2.00000
90 -9.6066 2.00000
91 -9.4946 2.00000
92 -9.4784 2.00000
93 -9.3175 2.00000
94 -8.9505 2.00000
95 -8.8693 2.00000
96 -8.8208 2.00000
97 -8.7209 2.00000
98 -8.7084 2.00000
99 -8.6556 2.00000
100 -8.5958 2.00000
101 -8.5225 2.00000
102 -8.4847 2.00000
103 -8.4334 2.00000
104 -8.3502 2.00000
105 -8.3190 2.00000
106 -8.2283 2.00000
107 -8.1551 2.00000
108 -8.0817 2.00000
109 -8.0413 2.00000
110 -7.9456 2.00000
111 -7.9379 2.00000
112 -7.9149 2.00000
113 -7.8990 2.00000
114 -7.8637 2.00000
115 -7.7993 2.00000
116 -7.7903 2.00000
117 -7.7499 2.00000
118 -7.7342 2.00000
119 -7.7087 2.00000
120 -7.6918 2.00000
121 -7.6718 2.00000
122 -7.6324 2.00000
123 -7.5985 2.00000
124 -7.5789 2.00000
125 -7.5360 2.00000
126 -7.5174 2.00000
127 -7.4708 2.00000
128 -7.4527 2.00000
129 -7.4288 2.00000
130 -7.3927 2.00000
131 -7.3422 2.00000
132 -7.3071 2.00000
133 -7.2704 2.00000
134 -7.2607 2.00000
135 -7.2406 2.00000
136 -7.1533 2.00000
137 -7.1253 2.00000
138 -7.1029 2.00000
139 -7.0145 2.00000
140 -6.9124 2.00000
141 -6.7475 2.00000
142 -6.6308 2.00000
143 -6.4030 2.00000
144 -6.0413 2.00000
145 -5.8076 2.00000
146 -5.6606 2.00000
147 -5.6158 2.00000
148 -5.5832 2.00000
149 -5.5123 2.00000
150 -5.4755 2.00000
151 -5.4441 2.00000
152 -5.4058 2.00000
153 -5.3553 2.00000
154 -5.3130 2.00000
155 -5.2700 2.00000
156 -5.2571 2.00000
157 -5.2525 2.00000
158 -5.2338 2.00000
159 -5.2156 2.00000
160 -5.1946 2.00000
161 -5.1631 2.00000
162 -5.1538 2.00000
163 -5.1333 2.00000
164 -5.0935 2.00000
165 -5.0704 2.00000
166 -5.0437 2.00000
167 -5.0282 2.00000
168 -5.0182 2.00000
169 -4.9487 2.00000
170 -4.8934 2.00000
171 -4.8802 2.00000
172 -4.8485 2.00000
173 -4.8188 2.00000
174 -4.8064 2.00000
175 -4.7948 2.00000
176 -4.7643 2.00000
177 -4.7503 2.00000
178 -4.7433 2.00000
179 -4.6860 2.00000
180 -4.6478 2.00000
181 -4.6452 2.00000
182 -4.6229 2.00000
183 -4.5942 2.00000
184 -4.5849 2.00000
185 -4.5714 2.00000
186 -4.5202 2.00000
187 -4.5105 2.00000
188 -4.4741 2.00000
189 -4.4684 2.00000
190 -4.4633 2.00000
191 -4.4461 2.00000
192 -4.4422 2.00000
193 -4.3986 2.00000
194 -4.3690 2.00000
195 -4.3574 2.00000
196 -4.3265 2.00000
197 -4.3225 2.00000
198 -4.2975 2.00000
199 -4.2540 2.00000
200 -4.2276 2.00000
201 -4.2171 2.00000
202 -4.1940 2.00000
203 -4.1537 2.00000
204 -4.1308 2.00000
205 -4.0877 2.00000
206 -4.0838 2.00000
207 -4.0638 2.00000
208 -4.0424 2.00000
209 -4.0301 2.00000
210 -4.0262 2.00000
211 -3.9876 2.00000
212 -3.9560 2.00000
213 -3.9532 2.00000
214 -3.9176 2.00000
215 -3.8942 2.00000
216 -3.8405 2.00000
217 -3.8161 2.00000
218 -3.8041 2.00000
219 -3.7786 2.00000
220 -3.7548 2.00000
221 -3.7294 2.00000
222 -3.7133 2.00000
223 -3.7015 2.00000
224 -3.6780 2.00000
225 -3.6382 2.00000
226 -3.6005 2.00000
227 -3.5864 2.00000
228 -3.5725 2.00000
229 -3.5457 2.00000
230 -3.5362 2.00000
231 -3.5252 2.00000
232 -3.5111 2.00000
233 -3.4906 2.00000
234 -3.4794 2.00000
235 -3.4732 2.00000
236 -3.4228 2.00000
237 -3.3864 2.00000
238 -3.3422 2.00000
239 -3.3273 2.00000
240 -3.3129 2.00000
241 -3.2916 2.00000
242 -3.2892 2.00000
243 -3.2720 2.00000
244 -3.2424 2.00000
245 -3.2132 2.00000
246 -3.1874 2.00000
247 -3.1741 2.00000
248 -3.1376 2.00000
249 -3.1286 2.00000
250 -3.0895 2.00000
251 -3.0824 2.00000
252 -3.0612 2.00000
253 -3.0486 2.00000
254 -3.0412 2.00000
255 -3.0021 2.00000
256 -2.9673 2.00000
257 -2.9329 2.00001
258 -2.9212 2.00001
259 -2.8864 2.00003
260 -2.8811 2.00003
261 -2.8664 2.00005
262 -2.8604 2.00006
263 -2.8190 2.00019
264 -2.8128 2.00023
265 -2.7819 2.00052
266 -2.7692 2.00072
267 -2.7054 2.00321
268 -2.6681 2.00684
269 -2.6494 2.00969
270 -2.5897 2.02534
271 -2.5828 2.02788
272 -2.5195 2.05559
273 -2.4694 2.07078
274 -2.4588 2.07060
275 -2.4186 2.04851
276 -2.3998 2.02217
277 -2.3759 1.96875
278 -2.3638 1.93215
279 -2.3197 1.73721
280 -2.3130 1.69962
281 2.6165 -0.00000
282 3.1691 0.00000
283 3.4927 0.00000
284 3.9225 0.00000
285 4.4167 0.00000
286 4.4440 0.00000
287 4.4973 0.00000
288 4.5504 0.00000
289 4.6511 0.00000
290 4.8333 0.00000
291 4.9042 0.00000
292 5.0094 0.00000
293 5.1558 0.00000
294 5.1958 0.00000
295 5.3445 0.00000
296 5.3648 0.00000
297 5.4182 0.00000
298 5.4872 0.00000
299 5.5360 0.00000
300 5.5718 0.00000
301 5.5904 0.00000
302 5.6532 0.00000
303 5.7393 0.00000
304 5.8559 0.00000
305 5.8741 0.00000
306 5.8869 0.00000
307 5.9606 0.00000
308 5.9975 0.00000
309 6.0915 0.00000
310 6.1359 0.00000
311 6.2476 0.00000
312 6.2901 0.00000
313 6.3531 0.00000
314 6.4012 0.00000
315 6.4223 0.00000
316 6.4642 0.00000
317 6.4870 0.00000
318 6.5168 0.00000
319 6.5614 0.00000
320 6.5812 0.00000
321 6.6063 0.00000
322 6.6538 0.00000
323 6.6751 0.00000
324 6.6803 0.00000
325 6.7065 0.00000
326 6.7556 0.00000
327 6.8115 0.00000
328 6.8380 0.00000
329 6.8427 0.00000
330 6.9059 0.00000
331 6.9161 0.00000
332 6.9380 0.00000
333 6.9856 0.00000
334 7.0297 0.00000
335 7.0807 0.00000
336 7.0892 0.00000
337 7.1103 0.00000
338 7.1220 0.00000
339 7.1500 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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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 57676.15158 57485.93082-69019.44622 -9.55464 333.65333 -121.47374
Hartree 67735.84159 67276.52249-56846.40999 39.09153 364.45775 -60.18736
E(xc) -2610.90225 -2609.34799 -2610.83510 0.73462 -0.19291 -0.44069
Local ************************117956.63178 -9.94710 -714.01746 149.44699
n-local -802.49864 -796.62879 -783.25136 -10.29161 -3.61389 0.62902
augment 335.96877 331.22382 330.39562 0.02323 1.38339 1.92322
Kinetic 10540.56794 10462.95299 10448.90961 -0.54711 19.81188 30.19011
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6936657 -25.3916123 -40.4084567 9.5089045 1.4820800 0.0875564
in kB -13.4639563 -18.2880964 -29.1038530 6.8487090 1.0674557 0.0630618
external PRESSURE = -20.2853019 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.752E+02 0.128E+03 -.995E+03 -.873E+02 -.131E+03 0.102E+04 0.120E+02 0.336E+01 -.295E+02 0.379E-03 0.582E-03 0.438E-03
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0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.415E-03 0.303E-03 0.347E-03
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0.451E+02 0.622E+02 -.183E+03 -.593E+02 -.760E+02 0.167E+03 0.133E+02 0.141E+02 0.173E+02 -.705E-03 0.459E-03 0.270E-03
0.113E+01 -.921E+02 0.655E+03 -.331E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.320E-03 0.335E-03 0.603E-03
0.227E+02 0.160E+02 -.388E+03 -.327E+02 -.954E+01 0.401E+03 0.100E+02 -.649E+01 -.120E+02 0.519E-04 0.314E-03 -.558E-04
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0.281E+02 -.948E+02 -.630E+03 -.417E+02 0.913E+02 0.610E+03 0.136E+02 0.336E+01 0.188E+02 0.528E-03 -.595E-03 0.124E-02
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0.843E+02 -.168E+03 -.804E+03 -.857E+02 0.179E+03 0.816E+03 0.162E+01 -.113E+02 -.126E+02 0.530E-03 -.574E-03 0.983E-03
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0.985E+02 -.159E+03 -.719E+03 -.108E+03 0.186E+03 0.696E+03 0.995E+01 -.267E+02 0.234E+02 -.370E-03 -.273E-03 0.678E-03
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0.158E+03 -.360E+02 -.872E+03 -.172E+03 -.362E+01 0.875E+03 0.139E+02 0.398E+02 -.226E+01 0.915E-03 -.130E-02 0.276E-03
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-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.427E-04 -.125E-03 -.303E-04
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-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.473E-04 0.829E-04 0.296E-04
-.321E+02 0.412E+02 -.286E+02 0.377E+02 -.444E+02 0.242E+02 -.557E+01 0.325E+01 0.434E+01 0.895E-04 -.387E-04 -.610E-05
0.451E+02 0.544E+02 -.945E+02 -.507E+02 -.589E+02 0.912E+02 0.568E+01 0.459E+01 0.338E+01 -.855E-04 0.734E-04 0.391E-04
0.480E+02 -.770E+02 -.145E+03 -.530E+02 0.837E+02 0.144E+03 0.506E+01 -.659E+01 0.617E+00 0.455E-04 -.629E-04 0.174E-04
-.241E+02 0.752E+02 -.160E+03 0.264E+02 -.829E+02 0.160E+03 -.238E+01 0.773E+01 -.318E+00 -.722E-04 0.401E-04 0.156E-03
0.347E+02 0.800E+00 -.195E+03 -.393E+02 -.392E+01 0.202E+03 0.460E+01 0.306E+01 -.624E+01 -.941E-04 -.927E-04 0.152E-03
-.921E+02 -.125E+02 -.146E+03 0.998E+02 0.139E+02 0.145E+03 -.801E+01 -.143E+01 0.762E+00 -.412E-03 -.221E-03 0.106E-03
-.299E+02 -.613E+02 -.178E+03 0.353E+02 0.653E+02 0.185E+03 -.486E+01 -.419E+01 -.579E+01 0.110E-03 -.295E-03 -.157E-03
0.573E+02 -.842E+02 -.111E+03 -.611E+02 0.890E+02 0.107E+03 0.342E+01 -.521E+01 0.474E+01 0.121E-03 -.232E-03 0.165E-03
-----------------------------------------------------------------------------------------------
-.104E+03 -.889E+02 0.810E+02 0.227E-12 0.995E-13 0.307E-11 0.104E+03 0.889E+02 -.810E+02 0.320E-02 -.481E-02 0.261E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.012154 0.079258 -0.003474
3.61639 1.20186 7.19583 -0.063063 -0.047194 0.009167
2.94157 0.85791 14.25474 -0.119117 -0.224186 0.206230
0.95336 3.86737 3.50655 -0.032686 0.007164 0.098757
0.88511 3.71588 10.83686 -0.247708 0.394623 -0.838113
3.39957 3.60760 5.35624 0.014319 0.010322 0.066843
3.33294 3.36685 12.56723 0.315783 0.296164 -0.277373
1.23036 6.14443 8.94875 -0.067898 -0.164016 0.139032
3.67381 6.07690 7.18436 0.001386 0.013564 0.119880
3.23260 5.76275 14.45521 0.215901 -0.052334 0.003650
1.08088 8.72505 3.43409 0.003549 -0.003988 0.102746
0.83505 8.52989 10.86021 0.362710 -0.215436 -0.020547
3.47900 8.48857 5.35309 0.001429 -0.052863 0.098963
3.35333 8.16450 12.63441 0.013220 0.180775 -0.263865
6.06295 1.68164 9.06016 0.061257 -0.073062 -0.238704
8.44711 0.95776 7.22042 0.079220 -0.004137 -0.026826
7.89910 1.21015 14.46801 0.172597 0.007372 -0.064172
5.78885 3.58967 3.47989 0.006403 0.011981 0.074693
5.82152 4.13223 10.79981 -0.304600 0.870099 -0.267735
8.22723 3.38064 5.37634 0.031208 0.011183 0.092100
8.14545 3.44836 12.55572 -0.003441 0.054652 -0.004905
6.13485 6.60862 9.02305 -0.046915 -0.076305 0.104272
8.50944 5.88563 7.14719 0.028722 0.041744 0.094008
7.93700 6.40627 15.28475 0.291662 0.115318 -0.192828
5.86005 8.46696 3.45793 0.002958 0.020117 0.099227
5.72428 9.00627 10.85230 0.350162 -0.687798 0.512070
8.32562 8.27961 5.30484 0.009201 -0.020769 0.111467
8.17010 8.34083 12.77665 -0.021726 0.062800 -0.220879
9.39665 3.78512 15.24931 0.025927 -0.141991 -0.037085
5.24945 2.17529 15.23631 -0.080011 -0.062849 0.110707
5.51636 5.02927 16.55351 0.185855 0.034885 -0.007183
0.67119 0.16173 2.42132 -0.005244 -0.012823 -0.041614
0.76780 0.29346 10.27278 -0.095320 -0.027270 0.006358
2.91128 2.35946 6.28834 -0.001388 0.035855 -0.017788
2.93190 1.80676 12.91967 -0.051317 -0.089064 0.034614
1.47831 2.63152 2.52086 0.014425 0.001893 -0.049525
1.49556 2.70844 9.72226 -0.035161 -0.139048 -0.050581
4.04844 4.78404 6.27610 0.012770 -0.110719 -0.065172
3.46161 4.25418 13.92847 -0.064408 -0.164726 0.034202
4.50654 3.02370 4.31286 0.061602 -0.024303 -0.049489
4.34341 3.66693 11.26079 -0.594619 -0.737860 1.323350
2.14386 4.25717 4.55451 -0.077369 0.020221 -0.055782
1.90670 3.96083 12.02952 0.030914 -0.013278 0.141996
2.57870 0.69806 8.34730 0.032594 -0.002569 -0.022750
1.45504 0.69841 14.93290 0.163850 -0.078769 -0.239242
0.11021 1.42344 7.87481 -0.027549 0.020370 -0.023551
8.73846 2.25715 15.43445 -0.070048 0.017467 -0.043832
0.46855 5.08377 2.57039 0.014501 -0.001370 -0.025726
0.66453 5.14960 10.10374 -0.271213 0.139549 -0.392562
2.97805 7.24526 6.28421 -0.022636 0.086458 -0.070637
3.72386 6.70306 13.20802 -0.038048 -0.026022 -0.050069
1.58928 7.44464 2.49881 0.010756 -0.016142 -0.044209
1.37728 7.59736 9.65529 -0.046261 0.113624 0.021877
4.08337 9.68223 6.28579 0.016868 -0.058882 -0.039040
3.65720 9.19826 13.85387 -0.118987 0.106055 0.069114
4.61780 7.90053 4.34818 0.058149 0.008445 -0.045642
4.25961 8.49336 11.33067 0.192793 0.041143 -0.130765
2.24916 9.12422 4.50229 -0.070838 0.025397 -0.056725
1.80238 8.39942 12.17186 0.050221 -0.011360 0.068370
2.67365 5.63953 8.39714 0.041799 0.020484 -0.064239
0.25361 6.27231 7.66067 -0.003197 0.048237 -0.074075
8.98512 5.25056 15.92062 0.102380 -0.059646 0.049969
5.41072 9.63904 2.44869 0.023882 -0.013967 -0.036824
5.58200 0.79556 10.34351 0.073216 -0.048737 0.265203
7.93904 1.91280 6.00913 -0.027585 0.061969 -0.024842
7.63236 1.96638 13.03286 -0.022460 -0.064577 0.106255
6.31234 2.32119 2.53686 -0.010035 -0.008403 -0.038866
6.39338 3.17739 9.61049 0.082633 -0.051441 0.208934
8.53974 4.34863 6.64330 -0.017536 -0.111349 -0.089732
8.97535 4.18146 13.72467 0.027565 0.050061 0.077401
9.47558 3.22251 4.35528 0.092348 -0.018206 -0.079379
9.19630 3.19497 11.41241 1.117032 -0.331724 -1.762575
6.95325 3.96298 4.55802 -0.068754 0.018502 -0.053458
6.85792 4.25736 12.05066 0.029532 0.005801 0.047248
7.36775 0.96360 8.43014 -0.103160 0.029027 0.076147
6.48167 1.04416 15.28763 0.029467 -0.096574 0.033810
4.92637 1.82554 7.91693 0.050139 0.017420 0.064298
3.81758 1.45275 15.51335 -0.070121 0.052292 -0.140063
5.37401 4.77851 2.47698 0.012801 0.011729 -0.051954
5.70209 5.65574 10.26315 -0.201903 0.044272 -0.326417
8.02405 6.79255 5.89061 -0.023609 0.079156 -0.068777
8.13583 7.00550 13.74265 -0.016566 -0.068310 0.016869
6.35244 7.18407 2.51896 0.016320 0.001357 -0.040059
6.29235 8.10836 9.62738 -0.013524 0.129743 -0.043758
8.64195 9.21814 6.59683 0.001070 -0.065460 -0.055099
8.59361 9.53976 13.93125 -0.022667 0.154956 0.095973
9.57290 8.14634 4.28435 0.100535 -0.006909 -0.078325
9.10077 8.08767 11.38626 -0.887608 0.391113 1.984444
7.05564 8.87635 4.48975 -0.087563 0.048045 -0.079208
6.73083 8.83930 12.16436 0.071112 -0.041456 0.080128
7.53745 6.07474 8.42896 -0.010965 -0.013298 -0.019799
6.50494 5.68130 15.37948 -0.124209 -0.082528 -0.306817
5.04257 6.65376 7.83014 -0.022516 0.018978 -0.076245
4.13968 5.81862 15.81100 0.225395 -0.069048 -0.092428
5.37104 3.40333 16.26901 -0.030937 0.194429 0.039468
5.26506 2.62835 13.65016 -0.119204 0.057733 -0.068795
8.11136 7.61315 16.38086 0.055505 0.033788 0.119511
1.17925 3.57610 15.76950 -0.019507 0.031332 -0.001786
1.73073 6.33151 14.77520 0.124551 0.033407 -0.061582
6.57080 4.99079 17.90184 -0.288348 0.401321 -0.224732
4.29856 5.67273 18.03566 -0.278414 0.239132 0.147501
0.97890 1.10553 2.51757 -0.000968 -0.007387 0.007768
1.91994 2.91559 1.70414 0.005540 -0.010288 0.024134
0.90863 5.97807 2.57133 -0.003929 -0.014852 0.013291
2.02044 7.69333 1.66475 -0.000677 -0.009573 0.042258
5.74587 0.83143 2.53578 0.000766 -0.017458 -0.010162
6.68857 2.58671 1.68167 0.000316 -0.004011 0.027581
5.74850 5.70069 2.54215 0.004902 -0.012619 0.009512
6.74205 7.43679 1.66582 0.008059 -0.014349 0.035921
5.98197 2.20457 13.12500 -0.012148 0.023353 0.003703
0.77681 0.13969 14.49731 0.049982 0.089042 0.070897
7.50996 8.36781 16.28200 0.011393 0.115048 0.001055
1.44676 2.63240 15.79416 -0.018664 0.057775 -0.013349
1.21455 5.95725 15.50768 -0.004770 -0.059598 0.148169
7.52267 5.16442 17.77749 -0.241093 -0.075580 -0.242106
4.83519 6.16262 18.67430 0.523481 -0.156324 0.629629
3.87824 6.35956 17.45310 -0.372274 -0.413189 0.033067
-----------------------------------------------------------------------------------
total drift: 0.077641 0.039762 0.051289
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.9840677353 eV
energy without entropy= -846.1245959848 energy(sigma->0) = -846.03091049
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.980 0.495 2.105
4 0.627 0.982 0.504 2.113
5 0.625 1.000 0.534 2.159
6 0.619 0.975 0.509 2.103
7 0.606 0.931 0.477 2.014
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.982 0.505 2.113
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.974 0.508 2.102
14 0.624 0.988 0.518 2.130
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.471 2.036
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.621 0.950 0.474 2.044
25 0.629 0.982 0.501 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.980 0.519 2.116
28 0.599 0.889 0.429 1.917
29 0.623 0.957 0.475 2.055
30 0.625 0.973 0.494 2.092
31 0.587 0.867 0.425 1.880
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.977 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 3.007 0.006 4.249
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.238 3.009 0.006 4.254
44 1.235 2.992 0.006 4.232
45 1.240 2.962 0.010 4.212
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.201
48 1.238 2.973 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.234 2.989 0.006 4.229
51 1.237 2.991 0.006 4.233
52 1.238 2.971 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.985 0.007 4.233
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.229
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.950 0.006 4.197
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.990 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 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.956 0.006 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.007 4.221
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.236
82 1.229 2.969 0.004 4.202
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.239 2.953 0.006 4.197
89 1.233 2.994 0.005 4.232
90 1.229 2.980 0.004 4.213
91 1.231 3.009 0.005 4.245
92 1.240 2.985 0.006 4.231
93 1.230 3.008 0.005 4.243
94 1.238 2.965 0.005 4.208
95 1.229 2.992 0.005 4.226
96 1.245 2.983 0.010 4.238
97 1.244 2.955 0.011 4.211
98 1.245 2.956 0.011 4.212
99 1.243 2.961 0.010 4.214
100 1.243 2.941 0.010 4.194
101 1.256 2.954 0.016 4.226
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
112 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.154
114 0.152 0.006 0.000 0.158
115 0.152 0.006 0.000 0.158
116 0.155 0.006 0.000 0.162
117 0.144 0.006 0.000 0.151
--------------------------------------------------
tot 108.10 239.22 16.07 363.38
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): 1076.286
User time (sec): 864.606
System time (sec): 211.680
Elapsed time (sec): 1076.773
Maximum memory used (kb): 949812.
Average memory used (kb): N/A
Minor page faults: 317169
Major page faults: 0
Voluntary context switches: 25769