iterations/neb0_image05_iter56_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 14:58:12
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 0.609- 55 1.63 35 1.64 45 1.64 78 1.65
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.346 0.536- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.591 0.617- 39 1.61 94 1.63 99 1.63 51 1.64
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 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 0.814 0.657 0.652- 92 1.61 97 1.64 82 1.67 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.539 0.223 0.650- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.566 0.516 0.707- 95 1.65 92 1.66 100 1.72 94 1.76 101 2.01
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 0.186 0.552- 3 1.64 7 1.65
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.356 0.436 0.594- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 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 0.231 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- 14 1.63 3 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 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 1.67 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.783 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 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.149 0.662- 30 1.63 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.719 0.586- 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 0.667 0.583 0.657- 24 1.61 31 1.66
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.424 0.597 0.675- 10 1.63 31 1.76
95 0.550 0.350 0.694- 30 1.61 31 1.65
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 1.62
99 0.178 0.649 0.631- 114 0.97 10 1.63
100 0.673 0.511 0.765- 115 0.98 31 1.72
101 0.443 0.582 0.770- 116 0.96 117 0.99 31 2.01
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 0.770 0.859 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.124 0.612 0.662- 99 0.97
115 0.770 0.530 0.759- 100 0.98
116 0.495 0.634 0.797- 101 0.96
117 0.403 0.652 0.744- 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
0.301909550 0.087998820 0.608547690
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342474210 0.345890650 0.536287230
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.331910090 0.590980970 0.617082740
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344256130 0.837908900 0.539355850
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.810924100 0.124110910 0.617501950
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836035960 0.353840280 0.535925730
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.814293970 0.657345960 0.652367310
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838585900 0.856196530 0.545205570
0.964411870 0.388176530 0.650814610
0.538728170 0.223393530 0.650330580
0.565947090 0.515735530 0.706538490
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.301003500 0.185672550 0.551620520
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.355588590 0.436316470 0.594467830
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195742370 0.406544170 0.513494700
0.264636230 0.071637870 0.356300840
0.149410320 0.071754920 0.637379240
0.011309780 0.146078830 0.336132900
0.896576460 0.231458030 0.658802290
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.382249320 0.688281750 0.564041880
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.375386400 0.943964890 0.591311960
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184938130 0.862067350 0.519549420
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922027580 0.538598040 0.679597780
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783299330 0.201718580 0.556226540
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921033520 0.429011780 0.585802000
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703753220 0.436782930 0.514376330
0.756106810 0.098888730 0.359836870
0.665348250 0.107113420 0.652584670
0.505562790 0.187344010 0.337930610
0.392016460 0.148850870 0.662358000
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.835016650 0.718878800 0.586380260
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.882181160 0.978939050 0.594615930
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690628620 0.907106050 0.519195160
0.773522520 0.623413830 0.359786520
0.666790990 0.583246500 0.656581310
0.517488120 0.682834440 0.334225970
0.423585860 0.596745350 0.675161590
0.550409300 0.349602850 0.694186460
0.540436350 0.269980120 0.582539360
0.832270590 0.781222550 0.699320480
0.120835330 0.366828830 0.673070480
0.178165740 0.649362320 0.630792880
0.672998760 0.511289840 0.764740990
0.442982730 0.581551270 0.769736020
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
0.614011030 0.226230300 0.560234000
0.079958320 0.014403560 0.618821140
0.770301500 0.858573370 0.694965350
0.148438600 0.270096850 0.674208780
0.123660990 0.611694070 0.661822250
0.770343960 0.530437210 0.759206180
0.494648830 0.633806320 0.796978900
0.402673510 0.651868680 0.744136910
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
0.30190955 0.08799882 0.60854769
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34247421 0.34589065 0.53628723
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33191009 0.59098097 0.61708274
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34425613 0.83790890 0.53935585
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81092410 0.12411091 0.61750195
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83603596 0.35384028 0.53592573
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81429397 0.65734596 0.65236731
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83858590 0.85619653 0.54520557
0.96441187 0.38817653 0.65081461
0.53872817 0.22339353 0.65033058
0.56594709 0.51573553 0.70653849
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30100350 0.18567255 0.55162052
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35558859 0.43631647 0.59446783
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19574237 0.40654417 0.51349470
0.26463623 0.07163787 0.35630084
0.14941032 0.07175492 0.63737924
0.01130978 0.14607883 0.33613290
0.89657646 0.23145803 0.65880229
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38224932 0.68828175 0.56404188
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37538640 0.94396489 0.59131196
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18493813 0.86206735 0.51954942
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92202758 0.53859804 0.67959778
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78329933 0.20171858 0.55622654
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92103352 0.42901178 0.58580200
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70375322 0.43678293 0.51437633
0.75610681 0.09888873 0.35983687
0.66534825 0.10711342 0.65258467
0.50556279 0.18734401 0.33793061
0.39201646 0.14885087 0.66235800
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83501665 0.71887880 0.58638026
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88218116 0.97893905 0.59461593
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69062862 0.90710605 0.51919516
0.77352252 0.62341383 0.35978652
0.66679099 0.58324650 0.65658131
0.51748812 0.68283444 0.33422597
0.42358586 0.59674535 0.67516159
0.55040930 0.34960285 0.69418646
0.54043635 0.26998012 0.58253936
0.83227059 0.78122255 0.69932048
0.12083533 0.36682883 0.67307048
0.17816574 0.64936232 0.63079288
0.67299876 0.51128984 0.76474099
0.44298273 0.58155127 0.76973602
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
0.61401103 0.22623030 0.56023400
0.07995832 0.01440356 0.61882114
0.77030150 0.85857337 0.69496535
0.14843860 0.27009685 0.67420878
0.12366099 0.61169407 0.66182225
0.77034396 0.53043721 0.75920618
0.49464883 0.63380632 0.79697890
0.40267351 0.65186868 0.74413691
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94190327 0.85748866 14.25686055
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.33717829 3.37046918 12.56396561
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23423813 5.75870769 14.45681697
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35454189 8.16485245 12.63585626
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.90190393 1.20937642 14.46663808
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14660193 3.44793292 12.55549651
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.93474102 6.40538938 15.28345258
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17144936 8.34305297 12.77290163
9.39753787 3.78251632 15.24707642
5.24953968 2.17681804 15.23573672
5.51476955 5.02549204 16.55255765
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.93307443 1.80925274 12.92318902
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.46496901 4.25160730 13.92700209
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90737629 3.96149649 12.02998951
2.57870011 0.69806233 8.34730206
1.45590197 0.69920290 14.93231687
0.11020612 1.42343886 7.87481402
8.73652793 2.25540111 15.43420923
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.72475969 6.70683762 13.21419267
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65788521 9.19829596 13.85306738
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80209632 8.40026012 12.17183756
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98453179 5.24827165 15.92139932
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63271933 1.96561039 13.03109739
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97484535 4.18042807 13.72398180
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85759658 4.25615264 12.05064406
7.36774671 0.96360343 8.43014304
6.48336626 1.04374744 15.28854482
4.92636561 1.82553998 7.91693019
3.81993383 1.45045051 15.51751127
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13666944 7.00498507 13.73752909
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.59625552 9.53909536 13.93047173
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72970627 8.83913163 12.16353807
7.53745096 6.07474385 8.42896346
6.49742478 5.68334053 15.38217682
5.04256984 6.65375729 7.83013907
4.12755617 5.81487765 15.81746968
5.36336435 3.40664204 16.26317825
5.26618473 2.63077268 13.64754571
8.10991096 7.61248252 16.38345642
1.17745812 3.57449750 15.76847982
1.73610398 6.32759424 14.77801374
6.55791528 4.98217181 17.91610720
4.31656548 5.66682167 18.03312916
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
5.98311996 2.20446044 13.12498288
0.77913946 0.14035290 14.49754365
7.50606431 8.36621366 16.28142583
1.44643322 2.63191014 15.79514755
1.20499226 5.96054276 15.50495989
7.50647806 5.16874991 17.78643944
4.82001649 6.17601160 18.67136664
3.92377954 6.35201702 17.43340140
--------------------------------------------------------------------------------------------------------
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 1362 (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) : 0.4228380E+04 (-0.2387697E+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 = 46139.21521461
-Hartree energ DENC = -76245.40908137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.35339386
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01264187
eigenvalues EBANDS = -1938.85196111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.38012426 eV
energy without entropy = 4228.36748239 energy(sigma->0) = 4228.37591030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4656764E+04 (-0.4561177E+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 = 46139.21521461
-Hartree energ DENC = -76245.40908137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.35339386
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01805973
eigenvalues EBANDS = -6595.62143159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.38392836 eV
energy without entropy = -428.40198809 energy(sigma->0) = -428.38994827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139806E+03 (-0.5117146E+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 = 46139.21521461
-Hartree energ DENC = -76245.40908137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.35339386
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02202892
eigenvalues EBANDS = -7109.60603475
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.36456233 eV
energy without entropy = -942.38659125 energy(sigma->0) = -942.37190530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1231021E+02 (-0.1226321E+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 = 46139.21521461
-Hartree energ DENC = -76245.40908137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.35339386
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02092087
eigenvalues EBANDS = -7121.91513879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.67477442 eV
energy without entropy = -954.69569529 energy(sigma->0) = -954.68174804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4042895E+00 (-0.4037481E+00)
number of electron 560.0000028 magnetization
augmentation part 51.8922127 magnetization
Broyden mixing:
rms(total) = 0.81134E+01 rms(broyden)= 0.81078E+01
rms(prec ) = 0.84257E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -76245.40908137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.35339386
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02062886
eigenvalues EBANDS = -7122.31913633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.07906397 eV
energy without entropy = -955.09969283 energy(sigma->0) = -955.08594026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080882E+03 (-0.4698522E+02)
number of electron 560.0000028 magnetization
augmentation part 42.2590562 magnetization
Broyden mixing:
rms(total) = 0.37473E+01 rms(broyden)= 0.37450E+01
rms(prec ) = 0.37808E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -77563.14898642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.11771985
PAW double counting = 45838.65574439 -45441.98493606
entropy T*S EENTRO = 0.02733212
eigenvalues EBANDS = -5756.59013615
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99087665 eV
energy without entropy = -847.01820878 energy(sigma->0) = -846.99998736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.5208626E+00 (-0.1464528E+01)
number of electron 560.0000029 magnetization
augmentation part 41.5674145 magnetization
Broyden mixing:
rms(total) = 0.14581E+01 rms(broyden)= 0.14579E+01
rms(prec ) = 0.14872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.2767 1.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -77786.05559833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.26555743
PAW double counting = 65373.83618501 -64976.83963595
entropy T*S EENTRO = 0.04246730
eigenvalues EBANDS = -5544.65137516
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47001410 eV
energy without entropy = -846.51248140 energy(sigma->0) = -846.48416986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3724666E+00 (-0.1040563E+00)
number of electron 560.0000028 magnetization
augmentation part 41.7858070 magnetization
Broyden mixing:
rms(total) = 0.60289E+00 rms(broyden)= 0.60286E+00
rms(prec ) = 0.62191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
1.0771 1.0771 2.4450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -77892.60850417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.18207007
PAW double counting = 75259.04393803 -74862.08110976
entropy T*S EENTRO = 0.01512637
eigenvalues EBANDS = -5441.58145367
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09754752 eV
energy without entropy = -846.11267390 energy(sigma->0) = -846.10258965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.1148187E+00 (-0.4536063E-01)
number of electron 560.0000027 magnetization
augmentation part 41.7181607 magnetization
Broyden mixing:
rms(total) = 0.96220E-01 rms(broyden)= 0.96091E-01
rms(prec ) = 0.11388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4417
2.5087 1.2125 0.9802 1.0654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78028.09732288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86377126
PAW double counting = 82879.36989990 -82482.94947936
entropy T*S EENTRO = 0.05094257
eigenvalues EBANDS = -5311.15292586
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98272878 eV
energy without entropy = -846.03367135 energy(sigma->0) = -845.99970963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5569458E-02 (-0.1252667E-01)
number of electron 560.0000028 magnetization
augmentation part 41.6752664 magnetization
Broyden mixing:
rms(total) = 0.13342E+00 rms(broyden)= 0.13288E+00
rms(prec ) = 0.15032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
2.5347 1.1390 1.1390 0.8018 0.4371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78061.35806553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58662163
PAW double counting = 82810.10468474 -82413.68052140
entropy T*S EENTRO = 0.09181612
eigenvalues EBANDS = -5278.65408048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97715932 eV
energy without entropy = -846.06897544 energy(sigma->0) = -846.00776469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) : 0.2873582E-01 (-0.3614467E-02)
number of electron 560.0000025 magnetization
augmentation part 41.6830359 magnetization
Broyden mixing:
rms(total) = 0.88298E-01 rms(broyden)= 0.87392E-01
rms(prec ) = 0.10815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
2.5339 1.2974 1.0432 0.8787 0.4014 0.4014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78064.21134586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63348616
PAW double counting = 82825.64507000 -82429.19649247
entropy T*S EENTRO = 0.10630229
eigenvalues EBANDS = -5275.85782921
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94842350 eV
energy without entropy = -846.05472578 energy(sigma->0) = -845.98385759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.9514830E-02 (-0.4608491E-02)
number of electron 560.0000027 magnetization
augmentation part 41.6810958 magnetization
Broyden mixing:
rms(total) = 0.74774E-01 rms(broyden)= 0.74297E-01
rms(prec ) = 0.85772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0380
2.5352 1.4489 1.0063 1.0063 0.5405 0.5405 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78069.76576737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68412605
PAW double counting = 82721.95727254 -82325.48518325
entropy T*S EENTRO = 0.11866460
eigenvalues EBANDS = -5270.38040684
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93890867 eV
energy without entropy = -846.05757327 energy(sigma->0) = -845.97846353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) : 0.2298497E-02 (-0.3536669E-02)
number of electron 560.0000028 magnetization
augmentation part 41.6795821 magnetization
Broyden mixing:
rms(total) = 0.71209E-01 rms(broyden)= 0.70942E-01
rms(prec ) = 0.88279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0484
2.5622 1.6732 0.9865 0.9304 0.9304 0.6754 0.4171 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78078.63390217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78233880
PAW double counting = 82575.65772481 -82179.15516164
entropy T*S EENTRO = 0.12149064
eigenvalues EBANDS = -5261.64148622
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93661017 eV
energy without entropy = -846.05810081 energy(sigma->0) = -845.97710705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3939
total energy-change (2. order) : 0.8419490E-03 (-0.2749506E-02)
number of electron 560.0000029 magnetization
augmentation part 41.6832347 magnetization
Broyden mixing:
rms(total) = 0.10208E+00 rms(broyden)= 0.10138E+00
rms(prec ) = 0.12629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9605
2.5671 1.8287 0.9858 0.9858 0.7176 0.5269 0.5269 0.3315 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78096.09754370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90153292
PAW double counting = 82378.17743252 -81981.60754399
entropy T*S EENTRO = 0.13100721
eigenvalues EBANDS = -5244.37303878
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93576822 eV
energy without entropy = -846.06677543 energy(sigma->0) = -845.97943729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.1043500E-01 (-0.1915910E-02)
number of electron 560.0000029 magnetization
augmentation part 41.6822312 magnetization
Broyden mixing:
rms(total) = 0.69711E-01 rms(broyden)= 0.69589E-01
rms(prec ) = 0.86779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0177
2.6261 2.3100 1.0604 1.0604 0.9033 0.6694 0.6694 0.3413 0.3413 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78100.80453097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93415899
PAW double counting = 82327.17985332 -81930.59839406
entropy T*S EENTRO = 0.13256964
eigenvalues EBANDS = -5239.70137574
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92533322 eV
energy without entropy = -846.05790286 energy(sigma->0) = -845.96952310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.3693694E-02 (-0.1405583E-02)
number of electron 560.0000027 magnetization
augmentation part 41.6833397 magnetization
Broyden mixing:
rms(total) = 0.59028E-01 rms(broyden)= 0.58856E-01
rms(prec ) = 0.69602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9806
2.6316 2.4415 1.0802 1.0802 0.8924 0.6177 0.6177 0.4967 0.3687 0.3687
0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78116.23240698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01368970
PAW double counting = 82184.79171422 -81788.16611095
entropy T*S EENTRO = 0.13661311
eigenvalues EBANDS = -5224.39752423
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92163953 eV
energy without entropy = -846.05825264 energy(sigma->0) = -845.96717723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.2654302E-02 (-0.8957665E-03)
number of electron 560.0000028 magnetization
augmentation part 41.6830478 magnetization
Broyden mixing:
rms(total) = 0.34584E-01 rms(broyden)= 0.34496E-01
rms(prec ) = 0.44267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9900
2.7254 2.5092 1.0852 1.0852 0.8923 0.8923 0.7158 0.5472 0.5472 0.3434
0.3434 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78120.67362004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03461407
PAW double counting = 82163.86674987 -81767.23423955
entropy T*S EENTRO = 0.13559513
eigenvalues EBANDS = -5219.98047030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91898523 eV
energy without entropy = -846.05458036 energy(sigma->0) = -845.96418360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4047360E-03 (-0.3602536E-03)
number of electron 560.0000027 magnetization
augmentation part 41.6826744 magnetization
Broyden mixing:
rms(total) = 0.20874E-01 rms(broyden)= 0.20737E-01
rms(prec ) = 0.26628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9929
2.6917 2.5566 1.0893 1.0893 1.1104 1.1104 0.6143 0.6143 0.5800 0.5800
0.3390 0.3390 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78128.93453970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06920334
PAW double counting = 82153.74912985 -81757.10726353
entropy T*S EENTRO = 0.13635313
eigenvalues EBANDS = -5211.76465865
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91938996 eV
energy without entropy = -846.05574309 energy(sigma->0) = -845.96484100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) :-0.1880541E-02 (-0.4681048E-03)
number of electron 560.0000027 magnetization
augmentation part 41.6820891 magnetization
Broyden mixing:
rms(total) = 0.14781E-01 rms(broyden)= 0.14425E-01
rms(prec ) = 0.19153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
3.0120 2.5523 1.6748 1.0524 1.0524 1.0995 0.9980 0.6087 0.6087 0.5024
0.5024 0.3411 0.3411 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78135.95634150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09013095
PAW double counting = 82178.88222222 -81782.23933126
entropy T*S EENTRO = 0.13564666
eigenvalues EBANDS = -5204.76598318
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92127050 eV
energy without entropy = -846.05691716 energy(sigma->0) = -845.96648606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.3263389E-02 (-0.2292784E-03)
number of electron 560.0000027 magnetization
augmentation part 41.6823791 magnetization
Broyden mixing:
rms(total) = 0.12783E-01 rms(broyden)= 0.12744E-01
rms(prec ) = 0.16425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
3.3170 2.6198 1.9278 1.2145 1.0777 1.0777 0.7766 0.7766 0.6183 0.6183
0.5170 0.5170 0.3412 0.3412 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78145.82959830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11613682
PAW double counting = 82189.74978603 -81793.10036914
entropy T*S EENTRO = 0.13852826
eigenvalues EBANDS = -5194.93140317
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92453389 eV
energy without entropy = -846.06306215 energy(sigma->0) = -845.97070998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2005715E-02 (-0.1279122E-03)
number of electron 560.0000027 magnetization
augmentation part 41.6817482 magnetization
Broyden mixing:
rms(total) = 0.10308E-01 rms(broyden)= 0.10298E-01
rms(prec ) = 0.12769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0758
3.6883 2.6095 2.1097 1.1467 1.1049 1.1049 0.8724 0.8724 0.6220 0.6220
0.5323 0.5323 0.5178 0.3426 0.3426 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78149.96140955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12723480
PAW double counting = 82197.78942865 -81801.14183718
entropy T*S EENTRO = 0.13881950
eigenvalues EBANDS = -5190.81116143
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92653961 eV
energy without entropy = -846.06535911 energy(sigma->0) = -845.97281277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1588929E-02 (-0.6261076E-04)
number of electron 560.0000027 magnetization
augmentation part 41.6817401 magnetization
Broyden mixing:
rms(total) = 0.58331E-02 rms(broyden)= 0.57732E-02
rms(prec ) = 0.72716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1000
4.0174 2.6584 2.2808 1.1770 1.1770 1.0230 0.9922 0.9922 0.6206 0.6206
0.6354 0.6354 0.4971 0.4971 0.3418 0.3418 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78153.20802417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13387930
PAW double counting = 82208.58371554 -81811.93684875
entropy T*S EENTRO = 0.13885678
eigenvalues EBANDS = -5187.57209283
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92812854 eV
energy without entropy = -846.06698531 energy(sigma->0) = -845.97441413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1548270E-02 (-0.3209662E-04)
number of electron 560.0000027 magnetization
augmentation part 41.6818333 magnetization
Broyden mixing:
rms(total) = 0.44629E-02 rms(broyden)= 0.44514E-02
rms(prec ) = 0.57018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
4.9197 2.7544 2.3750 1.1022 1.1022 1.2328 1.2328 1.1146 0.7329 0.7329
0.6227 0.6227 0.5125 0.5125 0.5204 0.3419 0.3419 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78155.83462807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13741510
PAW double counting = 82218.36036732 -81821.71566214
entropy T*S EENTRO = 0.13920267
eigenvalues EBANDS = -5184.94875728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92967680 eV
energy without entropy = -846.06887947 energy(sigma->0) = -845.97607769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1451946E-02 (-0.1417517E-04)
number of electron 560.0000027 magnetization
augmentation part 41.6814078 magnetization
Broyden mixing:
rms(total) = 0.25548E-02 rms(broyden)= 0.25421E-02
rms(prec ) = 0.31063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
5.8446 2.7099 2.4178 1.6103 1.1317 1.1317 1.0997 1.0997 0.8185 0.6203
0.6203 0.7101 0.7101 0.6149 0.5013 0.5013 0.3419 0.3419 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78158.39377433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14294751
PAW double counting = 82225.22726189 -81828.58548419
entropy T*S EENTRO = 0.13954390
eigenvalues EBANDS = -5182.39400913
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93112875 eV
energy without entropy = -846.07067266 energy(sigma->0) = -845.97764339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.7123545E-03 (-0.8837569E-05)
number of electron 560.0000027 magnetization
augmentation part 41.6813675 magnetization
Broyden mixing:
rms(total) = 0.20509E-02 rms(broyden)= 0.20369E-02
rms(prec ) = 0.26516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
6.2621 2.8009 2.4807 1.6388 1.6388 1.0681 1.0681 0.9664 0.9664 0.7468
0.7468 0.6207 0.6207 0.7791 0.5401 0.5126 0.5126 0.3419 0.3419 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78159.63917960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14522515
PAW double counting = 82226.88058143 -81830.23904788
entropy T*S EENTRO = 0.13960791
eigenvalues EBANDS = -5181.15141372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93184111 eV
energy without entropy = -846.07144902 energy(sigma->0) = -845.97837708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.3672142E-03 (-0.2753536E-05)
number of electron 560.0000027 magnetization
augmentation part 41.6812920 magnetization
Broyden mixing:
rms(total) = 0.17677E-02 rms(broyden)= 0.17640E-02
rms(prec ) = 0.21412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3075
6.8200 2.9468 2.6417 1.9235 1.9235 1.0971 1.0971 1.0878 1.0878 0.8138
0.8138 0.7584 0.7584 0.6200 0.6200 0.5516 0.5093 0.5093 0.3419 0.3419
0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78159.90095470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14375090
PAW double counting = 82228.50926456 -81831.86809279
entropy T*S EENTRO = 0.13936991
eigenvalues EBANDS = -5180.88793180
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93220832 eV
energy without entropy = -846.07157823 energy(sigma->0) = -845.97866496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.2569388E-03 (-0.3548603E-05)
number of electron 560.0000027 magnetization
augmentation part 41.6815339 magnetization
Broyden mixing:
rms(total) = 0.89109E-03 rms(broyden)= 0.87739E-03
rms(prec ) = 0.10009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3370
7.2666 3.2946 2.6096 2.2338 1.4771 1.4771 1.1492 1.0049 1.0049 0.9731
0.8356 0.8356 0.7767 0.7767 0.6200 0.6200 0.5634 0.5091 0.5091 0.3419
0.3419 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78160.10981301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14230440
PAW double counting = 82228.30313548 -81831.66139418
entropy T*S EENTRO = 0.13933122
eigenvalues EBANDS = -5180.67841479
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93246526 eV
energy without entropy = -846.07179648 energy(sigma->0) = -845.97890900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8870652E-04 (-0.1688534E-05)
number of electron 560.0000027 magnetization
augmentation part 41.6814325 magnetization
Broyden mixing:
rms(total) = 0.10730E-02 rms(broyden)= 0.10628E-02
rms(prec ) = 0.12545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3441
7.3980 3.3454 2.7469 2.4673 1.5239 1.5239 1.0410 1.0410 1.0718 1.0718
0.6200 0.6200 0.7582 0.7582 0.8756 0.8004 0.8004 0.5568 0.5090 0.5090
0.1928 0.3419 0.3419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78160.21143049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14326890
PAW double counting = 82227.50897544 -81830.86768010
entropy T*S EENTRO = 0.13932796
eigenvalues EBANDS = -5180.57740127
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93255397 eV
energy without entropy = -846.07188192 energy(sigma->0) = -845.97899662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2913962E-04 (-0.5602847E-06)
number of electron 560.0000027 magnetization
augmentation part 41.6814276 magnetization
Broyden mixing:
rms(total) = 0.55070E-03 rms(broyden)= 0.54955E-03
rms(prec ) = 0.62758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3732
7.6590 3.7373 2.5105 2.3363 1.8376 1.8376 1.0403 1.0403 0.9843 0.9843
1.0226 1.0226 0.6200 0.6200 0.7556 0.7556 0.8691 0.8691 0.5603 0.5091
0.5091 0.1928 0.3419 0.3419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78160.25738007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14371334
PAW double counting = 82226.46717283 -81829.82570363
entropy T*S EENTRO = 0.13932564
eigenvalues EBANDS = -5180.53209682
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93258310 eV
energy without entropy = -846.07190875 energy(sigma->0) = -845.97902499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2082851E-04 (-0.5400950E-06)
number of electron 560.0000027 magnetization
augmentation part 41.6813952 magnetization
Broyden mixing:
rms(total) = 0.32688E-03 rms(broyden)= 0.31951E-03
rms(prec ) = 0.36582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4038
7.8926 4.2465 2.5945 2.5945 1.9411 1.6108 1.0548 1.0548 1.2598 0.9864
0.9864 1.0396 1.0083 0.6200 0.6200 0.7520 0.7520 0.8133 0.8133 0.5596
0.5091 0.5091 0.1928 0.3419 0.3419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78160.25759211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14379690
PAW double counting = 82226.69483762 -81830.05355864
entropy T*S EENTRO = 0.13926432
eigenvalues EBANDS = -5180.53173763
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93260393 eV
energy without entropy = -846.07186825 energy(sigma->0) = -845.97902537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9847186E-05 (-0.1346780E-06)
number of electron 560.0000027 magnetization
augmentation part 41.6813952 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.21521461
-Hartree energ DENC = -78160.26090442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14382264
PAW double counting = 82226.42161781 -81829.78017394
entropy T*S EENTRO = 0.13925066
eigenvalues EBANDS = -5180.52861214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93261378 eV
energy without entropy = -846.07186444 energy(sigma->0) = -845.97903067
--------------------------------------------------------------------------------------------------------
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 -90.0420 2 -90.0478 3 -90.1333 4 -89.8382 5 -89.8586
6 -90.0288 7 -90.2101 8 -89.9432 9 -89.9878 10 -89.7711
11 -89.8389 12 -90.1928 13 -90.0256 14 -90.0819 15 -90.1734
16 -90.0067 17 -91.0155 18 -89.8417 19 -90.1391 20 -89.9937
21 -90.2563 22 -89.9516 23 -89.9136 24 -90.4574 25 -89.8431
26 -90.2919 27 -90.0026 28 -91.0368 29 -90.6498 30 -90.4358
31 -90.6564 32 -75.3911 33 -76.0705 34 -75.9163 35 -75.9874
36 -76.3911 37 -75.8701 38 -75.9050 39 -75.6646 40 -75.9042
41 -76.0205 42 -75.9263 43 -75.6073 44 -75.9136 45 -76.2052
46 -75.8884 47 -76.5505 48 -75.3693 49 -75.8025 50 -75.8639
51 -75.9392 52 -76.3812 53 -75.9598 54 -75.9281 55 -76.0582
56 -75.9093 57 -76.0412 58 -75.9213 59 -76.1127 60 -75.8498
61 -75.8082 62 -76.4193 63 -75.3802 64 -76.2309 65 -75.8750
66 -76.7352 67 -76.4225 68 -76.1567 69 -75.8654 70 -76.4416
71 -75.9213 72 -76.1638 73 -75.9157 74 -76.3136 75 -75.9629
76 -76.5503 77 -76.0092 78 -76.1687 79 -75.3739 80 -75.8244
81 -75.8450 82 -76.3259 83 -76.4282 84 -75.9412 85 -75.9011
86 -76.7321 87 -75.9275 88 -76.2950 89 -75.9255 90 -76.2272
91 -75.8752 92 -75.8764 93 -75.8949 94 -75.7011 95 -76.2229
96 -76.3310 97 -76.1906 98 -76.2414 99 -75.8392 100 -75.4896
101 -77.9335 102 -38.8743 103 -40.6257 104 -38.8856 105 -40.6114
106 -38.8572 107 -40.6500 108 -38.8721 109 -40.6589 110 -40.2578
111 -40.1691 112 -40.5135 113 -40.1085 114 -39.9864 115 -39.7502
116 -41.5800 117 -40.9281
E-fermi : -2.2190 XC(G=0): -6.1277 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.8879 2.00000
2 -22.2255 2.00000
3 -21.6492 2.00000
4 -21.6142 2.00000
5 -21.4808 2.00000
6 -21.4460 2.00000
7 -21.3584 2.00000
8 -21.3110 2.00000
9 -21.2656 2.00000
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30 -20.3100 2.00000
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33 -20.2051 2.00000
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35 -20.1544 2.00000
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99 -8.6549 2.00000
100 -8.6001 2.00000
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160 -5.1978 2.00000
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165 -5.0751 2.00000
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188 -4.4763 2.00000
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193 -4.4041 2.00000
194 -4.3722 2.00000
195 -4.3605 2.00000
196 -4.3323 2.00000
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198 -4.3002 2.00000
199 -4.2531 2.00000
200 -4.2312 2.00000
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202 -4.1977 2.00000
203 -4.1638 2.00000
204 -4.1323 2.00000
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206 -4.0867 2.00000
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210 -4.0284 2.00000
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215 -3.8960 2.00000
216 -3.8439 2.00000
217 -3.8206 2.00000
218 -3.8068 2.00000
219 -3.7827 2.00000
220 -3.7670 2.00000
221 -3.7327 2.00000
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224 -3.6778 2.00000
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226 -3.6016 2.00000
227 -3.5918 2.00000
228 -3.5767 2.00000
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230 -3.5422 2.00000
231 -3.5303 2.00000
232 -3.5156 2.00000
233 -3.4957 2.00000
234 -3.4859 2.00000
235 -3.4733 2.00000
236 -3.4289 2.00000
237 -3.3927 2.00000
238 -3.3439 2.00000
239 -3.3312 2.00000
240 -3.3167 2.00000
241 -3.2931 2.00000
242 -3.2917 2.00000
243 -3.2736 2.00000
244 -3.2438 2.00000
245 -3.2128 2.00000
246 -3.1910 2.00000
247 -3.1740 2.00000
248 -3.1410 2.00000
249 -3.1346 2.00000
250 -3.0920 2.00000
251 -3.0843 2.00000
252 -3.0647 2.00000
253 -3.0496 2.00000
254 -3.0457 2.00000
255 -3.0029 2.00000
256 -2.9722 2.00000
257 -2.9368 2.00000
258 -2.9216 2.00001
259 -2.8877 2.00002
260 -2.8830 2.00003
261 -2.8695 2.00004
262 -2.8640 2.00005
263 -2.8214 2.00017
264 -2.8173 2.00020
265 -2.7888 2.00042
266 -2.7769 2.00058
267 -2.7159 2.00248
268 -2.6698 2.00648
269 -2.6521 2.00904
270 -2.5929 2.02381
271 -2.5864 2.02609
272 -2.5224 2.05376
273 -2.4698 2.07066
274 -2.4593 2.07074
275 -2.4198 2.05110
276 -2.3992 2.02312
277 -2.3754 1.97057
278 -2.3640 1.93670
279 -2.3185 1.73731
280 -2.3121 1.70105
281 2.6165 -0.00000
282 3.1703 0.00000
283 3.5059 0.00000
284 3.9256 0.00000
285 4.4193 0.00000
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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 57660.52249 57473.23952-68994.73534 -9.82818 339.50846 -121.30471
Hartree 67724.08079 67262.43643-56826.27492 37.16690 366.21129 -56.00940
E(xc) -2611.00254 -2609.42374 -2610.90945 0.74195 -0.19638 -0.44419
Local ************************117912.72205 -6.93546 -720.72304 144.14038
n-local -802.72608 -796.75931 -782.99908 -10.27453 -3.40751 0.38648
augment 336.07355 331.16355 330.29110 -0.02822 1.33591 1.98920
Kinetic 10543.08172 10462.77626 10448.06362 -1.46071 19.32652 31.54190
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7664110 -25.1497391 -40.2448388 9.3817411 2.0552595 0.2996573
in kB -12.7961090 -18.1138893 -28.9860086 6.7571206 1.4802835 0.2158257
external PRESSURE = -19.9653356 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.104E+03 -.891E+02 0.834E+02 0.639E-12 0.142E-13 -.426E-13 0.104E+03 0.891E+02 -.833E+02 0.665E-02 -.667E-02 -.385E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.013609 0.077512 -0.006148
3.61639 1.20186 7.19583 -0.066131 -0.048613 0.006370
2.94190 0.85749 14.25686 -0.041987 -0.181767 0.178034
0.95336 3.86737 3.50655 -0.033884 0.007042 0.097164
0.88511 3.71588 10.83686 -0.217637 0.401115 -0.822656
3.39957 3.60760 5.35624 0.013505 0.010488 0.062341
3.33718 3.37047 12.56397 0.181740 0.146675 -0.185633
1.23036 6.14443 8.94875 -0.070321 -0.161071 0.133700
3.67381 6.07690 7.18436 -0.002173 0.012622 0.117493
3.23424 5.75871 14.45682 0.158525 -0.007677 -0.023575
1.08088 8.72505 3.43409 0.002278 -0.004167 0.101098
0.83505 8.52989 10.86021 0.391641 -0.212005 -0.027224
3.47900 8.48857 5.35309 0.001053 -0.052366 0.094238
3.35454 8.16485 12.63586 -0.049801 0.177062 -0.317090
6.06295 1.68164 9.06016 0.061558 -0.080088 -0.243779
8.44711 0.95776 7.22042 0.082568 -0.005196 -0.032627
7.90190 1.20938 14.46664 0.083855 -0.012659 -0.067016
5.78885 3.58967 3.47989 0.007364 0.012352 0.072593
5.82152 4.13223 10.79981 -0.273221 0.874625 -0.285991
8.22723 3.38064 5.37634 0.031810 0.013033 0.090860
8.14660 3.44793 12.55550 -0.076433 0.038871 -0.033459
6.13485 6.60862 9.02305 -0.042807 -0.071303 0.094017
8.50944 5.88563 7.14719 0.033074 0.040661 0.089610
7.93474 6.40539 15.28345 0.288261 0.109133 -0.186350
5.86005 8.46696 3.45793 0.004007 0.020553 0.097209
5.72428 9.00627 10.85230 0.324817 -0.684666 0.493232
8.32562 8.27961 5.30484 0.009289 -0.020381 0.109657
8.17145 8.34305 12.77290 -0.062745 0.021284 -0.141947
9.39754 3.78252 15.24708 -0.034426 -0.090692 0.022365
5.24954 2.17682 15.23574 -0.067427 -0.191466 0.010594
5.51477 5.02549 16.55256 0.136119 0.118847 0.136534
0.67119 0.16173 2.42132 -0.005086 -0.012888 -0.040848
0.76780 0.29346 10.27278 -0.100439 -0.026392 0.006034
2.91128 2.35946 6.28834 -0.000979 0.034977 -0.015807
2.93307 1.80925 12.92319 -0.035458 -0.057497 0.017698
1.47831 2.63152 2.52086 0.014496 0.002161 -0.048923
1.49556 2.70844 9.72226 -0.035038 -0.137073 -0.046368
4.04844 4.78404 6.27610 0.013419 -0.109415 -0.063194
3.46497 4.25161 13.92700 -0.050253 -0.090224 0.065538
4.50654 3.02370 4.31286 0.060275 -0.024568 -0.047640
4.34341 3.66693 11.26079 -0.536715 -0.712508 1.240748
2.14386 4.25717 4.55451 -0.075993 0.020156 -0.053827
1.90738 3.96150 12.02999 0.025395 -0.017108 0.115707
2.57870 0.69806 8.34730 0.033345 -0.002007 -0.022029
1.45590 0.69920 14.93232 0.164830 -0.057436 -0.191590
0.11021 1.42344 7.87481 -0.028008 0.020747 -0.021516
8.73653 2.25540 15.43421 -0.017155 0.066810 -0.034640
0.46855 5.08377 2.57039 0.014889 -0.001483 -0.024797
0.66453 5.14960 10.10374 -0.273457 0.136845 -0.389545
2.97805 7.24526 6.28421 -0.022107 0.085547 -0.068713
3.72476 6.70684 13.21419 -0.018577 -0.104807 -0.053098
1.58928 7.44464 2.49881 0.010822 -0.015981 -0.043535
1.37728 7.59736 9.65529 -0.049495 0.113303 0.023963
4.08337 9.68223 6.28579 0.017284 -0.057814 -0.037068
3.65789 9.19830 13.85307 -0.120132 0.174282 0.119453
4.61780 7.90053 4.34818 0.056706 0.008340 -0.043669
4.25961 8.49336 11.33067 0.187591 0.033499 -0.123934
2.24916 9.12422 4.50229 -0.069499 0.025338 -0.054717
1.80210 8.40026 12.17184 0.087813 -0.022171 0.083023
2.67365 5.63953 8.39714 0.043587 0.019794 -0.062736
0.25361 6.27231 7.66067 -0.003293 0.047824 -0.071987
8.98453 5.24827 15.92140 0.049759 -0.037984 -0.013437
5.41072 9.63904 2.44869 0.023810 -0.014166 -0.035759
5.58200 0.79556 10.34351 0.072835 -0.043461 0.262245
7.93904 1.91280 6.00913 -0.028150 0.060625 -0.022910
7.63272 1.96561 13.03110 -0.009401 -0.076859 0.127264
6.31234 2.32119 2.53686 -0.010300 -0.008372 -0.038119
6.39338 3.17739 9.61049 0.076545 -0.047425 0.213827
8.53974 4.34863 6.64330 -0.018531 -0.111183 -0.088665
8.97485 4.18043 13.72398 0.044454 0.069736 0.095340
9.47558 3.22251 4.35528 0.092042 -0.018587 -0.078793
9.19630 3.19497 11.41241 1.144319 -0.333645 -1.788000
6.95325 3.96298 4.55802 -0.069013 0.018405 -0.052495
6.85760 4.25615 12.05064 0.044160 0.005410 0.053176
7.36775 0.96360 8.43014 -0.105855 0.030135 0.079798
6.48337 1.04375 15.28854 0.012949 -0.045502 -0.002287
4.92637 1.82554 7.91693 0.051989 0.018966 0.066911
3.81993 1.45045 15.51751 -0.083408 0.044872 -0.195716
5.37401 4.77851 2.47698 0.012468 0.011425 -0.051075
5.70209 5.65574 10.26315 -0.206261 0.036152 -0.317770
8.02405 6.79255 5.89061 -0.024272 0.078573 -0.067313
8.13667 7.00499 13.73753 -0.046242 -0.096896 0.129848
6.35244 7.18407 2.51896 0.016047 0.001579 -0.039406
6.29235 8.10836 9.62738 -0.012403 0.127148 -0.045769
8.64195 9.21814 6.59683 0.000524 -0.064309 -0.053379
8.59626 9.53910 13.93047 -0.029740 0.154385 0.077135
9.57290 8.14634 4.28435 0.100315 -0.007049 -0.077605
9.10077 8.08767 11.38626 -0.865339 0.396554 1.932849
7.05564 8.87635 4.48975 -0.087769 0.048031 -0.078257
6.72971 8.83913 12.16354 0.111944 -0.035239 0.104142
7.53745 6.07474 8.42896 -0.015984 -0.012901 -0.014277
6.49742 5.68334 15.38218 0.033524 -0.011168 -0.325816
5.04257 6.65376 7.83014 -0.021073 0.018697 -0.072958
4.12756 5.81488 15.81747 0.384020 -0.108684 -0.042281
5.36336 3.40664 16.26318 0.013254 0.141044 0.084742
5.26618 2.63077 13.64755 -0.112190 0.025966 0.006789
8.10991 7.61248 16.38346 0.009291 0.012571 0.046217
1.17746 3.57450 15.76848 0.031547 0.034403 0.007520
1.73610 6.32759 14.77801 -0.030320 0.052407 -0.049575
6.55792 4.98217 17.91611 -0.110339 0.361597 -0.391365
4.31657 5.66682 18.03313 -0.609805 0.171933 -0.044221
0.97890 1.10553 2.51757 -0.001124 -0.007363 0.007685
1.91994 2.91559 1.70414 0.005404 -0.010302 0.024045
0.90863 5.97807 2.57133 -0.004156 -0.014968 0.013215
2.02044 7.69333 1.66475 -0.000808 -0.009590 0.042138
5.74587 0.83143 2.53578 0.000657 -0.017552 -0.010257
6.68857 2.58671 1.68167 0.000203 -0.003959 0.027406
5.74850 5.70069 2.54215 0.004854 -0.012576 0.009415
6.74205 7.43679 1.66582 0.007922 -0.014392 0.035869
5.98312 2.20446 13.12498 -0.002178 0.014172 -0.006611
0.77914 0.14035 14.49754 0.009506 0.053416 0.047720
7.50606 8.36621 16.28143 0.040020 0.085000 0.009574
1.44643 2.63191 15.79515 -0.011115 0.034761 -0.013685
1.20499 5.96054 15.50496 0.063896 -0.049244 0.102884
7.50648 5.16875 17.78644 -0.179575 -0.098825 -0.205349
4.82002 6.17601 18.67137 0.831516 -0.052432 0.969876
3.92378 6.35202 17.43340 -0.642048 -0.341331 -0.100080
-----------------------------------------------------------------------------------
total drift: 0.090119 0.039239 0.041780
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.9326137804 eV
energy without entropy= -846.0718644356 energy(sigma->0) = -845.97903067
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.979 0.495 2.104
4 0.627 0.982 0.504 2.113
5 0.625 1.000 0.533 2.158
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.478 2.017
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.985 0.508 2.119
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 2.129
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.620 0.944 0.468 2.031
25 0.629 0.982 0.501 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.980 0.519 2.116
28 0.599 0.889 0.430 1.918
29 0.623 0.957 0.475 2.056
30 0.625 0.973 0.493 2.090
31 0.589 0.870 0.427 1.886
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 2.976 0.006 4.219
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 3.008 0.006 4.250
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.009 0.006 4.253
44 1.235 2.992 0.006 4.232
45 1.240 2.964 0.010 4.214
46 1.230 3.006 0.005 4.241
47 1.237 2.960 0.006 4.202
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 1.236 2.992 0.006 4.234
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 2.986 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 2.991 0.005 4.229
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.948 0.006 4.195
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 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 2.954 0.006 4.200
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.007 4.220
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 4.235
82 1.229 2.966 0.004 4.200
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 2.955 0.006 4.199
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 2.984 0.006 4.230
93 1.230 3.008 0.005 4.243
94 1.238 2.966 0.005 4.210
95 1.230 2.996 0.005 4.230
96 1.245 2.981 0.010 4.237
97 1.245 2.953 0.011 4.208
98 1.245 2.958 0.011 4.214
99 1.242 2.964 0.010 4.216
100 1.246 2.936 0.010 4.191
101 1.257 2.961 0.016 4.234
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 0.154
112 0.153 0.006 0.000 0.160
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.153 0.006 0.000 0.159
116 0.158 0.006 0.000 0.165
117 0.145 0.006 0.000 0.151
--------------------------------------------------
tot 108.10 239.22 16.07 363.40
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): 1091.944
User time (sec): 872.239
System time (sec): 219.705
Elapsed time (sec): 1092.781
Maximum memory used (kb): 949000.
Average memory used (kb): N/A
Minor page faults: 349954
Major page faults: 0
Voluntary context switches: 25658