./iterations/neb0_image05_iter65_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 20:16:20
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.087 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.346 0.536- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.333 0.592 0.617- 39 1.62 94 1.63 51 1.64 99 1.65
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.838 0.539- 57 1.61 51 1.62 59 1.63 55 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.125 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 1.58 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.658 0.652- 92 1.62 97 1.64 82 1.65 62 1.68
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.69 86 1.73
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.538 0.224 0.651- 95 1.61 78 1.62 96 1.66 76 1.68
31 0.568 0.517 0.707- 95 1.66 92 1.66 100 1.68 94 1.74 101 2.06
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.300 0.185 0.551- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.354 0.436 0.595- 10 1.62 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.406 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.071 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.382 0.687 0.563- 14 1.62 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.61 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.862 0.520- 14 1.63 12 1.64
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.539 0.680- 29 1.66 24 1.68
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.783 0.202 0.557- 17 1.64 21 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.430 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 1.58 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 0.391 0.150 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.719 0.587- 28 1.65 24 1.65
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.881 0.980 0.595- 17 1.66 28 1.73
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.67
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.668 0.583 0.656- 24 1.62 31 1.66
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.429 0.597 0.674- 10 1.63 31 1.74
95 0.552 0.350 0.695- 30 1.61 31 1.66
96 0.540 0.270 0.583- 110 0.99 30 1.66
97 0.833 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.367 0.673- 113 0.98 29 1.63
99 0.178 0.651 0.631- 114 0.98 10 1.65
100 0.675 0.517 0.763- 115 0.97 31 1.68
101 0.439 0.582 0.771- 116 0.98 117 1.01 31 2.06
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 0.613 0.226 0.560- 96 0.99
111 0.079 0.015 0.619- 45 0.98
112 0.772 0.860 0.695- 97 0.97
113 0.148 0.271 0.674- 98 0.98
114 0.127 0.611 0.662- 99 0.98
115 0.773 0.529 0.757- 100 0.97
116 0.500 0.629 0.798- 101 0.98
117 0.388 0.651 0.747- 101 1.01
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
0.301265240 0.087289290 0.608552760
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342720670 0.346077780 0.536237160
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.332569280 0.591767080 0.616841290
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344110500 0.838326190 0.538854650
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.810671810 0.124509370 0.617633240
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835858260 0.354213240 0.535985040
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815608010 0.657986000 0.652315830
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838221360 0.855805420 0.545316310
0.964296020 0.388429720 0.651003200
0.538269490 0.223766380 0.650767650
0.567534100 0.516917580 0.706555530
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300384340 0.184622500 0.551237210
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.354223540 0.436199160 0.594675580
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195625150 0.406267400 0.513688630
0.264636230 0.071637870 0.356300840
0.149647530 0.071190000 0.637052040
0.011309780 0.146078830 0.336132900
0.896803880 0.231980210 0.658785710
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381930360 0.687421600 0.563222210
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374731000 0.944087270 0.591446860
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.185073990 0.861733720 0.519642720
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922488450 0.538995890 0.679647110
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783053810 0.201876920 0.556599880
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921280820 0.429512890 0.585996360
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703913250 0.437216100 0.514451720
0.756106810 0.098888730 0.359836870
0.664765590 0.107341190 0.652635550
0.505562790 0.187344010 0.337930610
0.391094350 0.149870890 0.661682420
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834781020 0.718926830 0.586957290
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.881179690 0.979697830 0.594914070
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691053880 0.907003920 0.519398480
0.773522520 0.623413830 0.359786520
0.668258270 0.582582790 0.656124400
0.517488120 0.682834440 0.334225970
0.428622840 0.596858610 0.673721990
0.551730290 0.350085580 0.694926560
0.539508680 0.269536240 0.582718940
0.833103890 0.781715700 0.699255990
0.121171780 0.367490960 0.673185460
0.177696500 0.650597680 0.630639730
0.675024970 0.516692470 0.762582400
0.439045130 0.582334950 0.770739630
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
0.613478630 0.226355990 0.560289820
0.079348570 0.014548530 0.618902130
0.771669130 0.859563000 0.695049950
0.148467660 0.270587940 0.674045410
0.126683830 0.610525630 0.662410660
0.773449960 0.529030010 0.757153280
0.500078950 0.629290250 0.797598140
0.388217450 0.651409920 0.746651570
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
0.30126524 0.08728929 0.60855276
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34272067 0.34607778 0.53623716
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33256928 0.59176708 0.61684129
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34411050 0.83832619 0.53885465
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81067181 0.12450937 0.61763324
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83585826 0.35421324 0.53598504
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81560801 0.65798600 0.65231583
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83822136 0.85580542 0.54531631
0.96429602 0.38842972 0.65100320
0.53826949 0.22376638 0.65076765
0.56753410 0.51691758 0.70655553
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30038434 0.18462250 0.55123721
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35422354 0.43619916 0.59467558
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19562515 0.40626740 0.51368863
0.26463623 0.07163787 0.35630084
0.14964753 0.07119000 0.63705204
0.01130978 0.14607883 0.33613290
0.89680388 0.23198021 0.65878571
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38193036 0.68742160 0.56322221
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37473100 0.94408727 0.59144686
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18507399 0.86173372 0.51964272
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92248845 0.53899589 0.67964711
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78305381 0.20187692 0.55659988
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92128082 0.42951289 0.58599636
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70391325 0.43721610 0.51445172
0.75610681 0.09888873 0.35983687
0.66476559 0.10734119 0.65263555
0.50556279 0.18734401 0.33793061
0.39109435 0.14987089 0.66168242
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83478102 0.71892683 0.58695729
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88117969 0.97969783 0.59491407
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69105388 0.90700392 0.51939848
0.77352252 0.62341383 0.35978652
0.66825827 0.58258279 0.65612440
0.51748812 0.68283444 0.33422597
0.42862284 0.59685861 0.67372199
0.55173029 0.35008558 0.69492656
0.53950868 0.26953624 0.58271894
0.83310389 0.78171570 0.69925599
0.12117178 0.36749096 0.67318546
0.17769650 0.65059768 0.63063973
0.67502497 0.51669247 0.76258240
0.43904513 0.58233495 0.77073963
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
0.61347863 0.22635599 0.56028982
0.07934857 0.01454853 0.61890213
0.77166913 0.85956300 0.69504995
0.14846766 0.27058794 0.67404541
0.12668383 0.61052563 0.66241066
0.77344996 0.52903001 0.75715328
0.50007895 0.62929025 0.79759814
0.38821745 0.65140992 0.74665157
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93562490 0.85057477 14.25697932
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.33957988 3.37229263 12.56279259
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.24066149 5.76636779 14.45116035
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35312283 8.16891866 12.62411431
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.89944553 1.21325914 14.46971390
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14487036 3.45156716 12.55688600
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94754544 6.41162614 15.28224652
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.16789716 8.33924187 12.77549601
9.39640899 3.78498349 15.25149465
5.24507016 2.18045121 15.24597626
5.53023388 5.03701031 16.55295686
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92704113 1.79902072 12.91420896
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.45166753 4.25046420 13.93186919
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90623406 3.95879955 12.03453284
2.57870011 0.69806233 8.34730206
1.45821342 0.69369814 14.92465134
0.11020612 1.42343886 7.87481402
8.73874398 2.26048940 15.43382080
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.72165165 6.69845605 13.19498970
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65149878 9.19948847 13.85622777
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80342018 8.39700912 12.17402336
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98902265 5.25214843 15.92255501
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63032690 1.96715331 13.03984388
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97725512 4.18531104 13.72853520
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85915596 4.26037359 12.05241027
7.36774671 0.96360343 8.43014304
6.47768863 1.04596690 15.28973682
4.92636561 1.82553998 7.91693019
3.81094850 1.46038991 15.50168400
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13437339 7.00545309 13.75104756
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.58649688 9.54648916 13.93745646
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73385014 8.83813644 12.16830138
7.53745096 6.07474385 8.42896346
6.51172243 5.67687313 15.37147248
5.04256984 6.65375729 7.83013907
4.17663811 5.81598129 15.78374319
5.37623650 3.41134592 16.28051707
5.25714522 2.62644737 13.65175286
8.11803090 7.61728793 16.38194557
1.18073660 3.58094951 15.77117354
1.73153156 6.33963199 14.77442579
6.57765932 5.03481677 17.86553644
4.27819624 5.67445810 18.05664141
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
5.97793208 2.20568520 13.12629061
0.77319786 0.14176553 14.49944105
7.51939094 8.37585693 16.28340781
1.44671639 2.63669548 15.79132017
1.23444778 5.94915711 15.51874497
7.53674391 5.15503771 17.73834475
4.87292931 6.13200557 18.68587399
3.78291506 6.34754671 17.49231405
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.4227039E+04 (-0.2387569E+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 = 46165.17013812
-Hartree energ DENC = -76273.44856366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21724935
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00983347
eigenvalues EBANDS = -1937.96935582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.03921786 eV
energy without entropy = 4227.02938439 energy(sigma->0) = 4227.03594004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4657058E+04 (-0.4561419E+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 = 46165.17013812
-Hartree energ DENC = -76273.44856366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21724935
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01491549
eigenvalues EBANDS = -6595.03202217
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.01836647 eV
energy without entropy = -430.03328196 energy(sigma->0) = -430.02333830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5125527E+03 (-0.5103108E+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 = 46165.17013812
-Hartree energ DENC = -76273.44856366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21724935
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06452076
eigenvalues EBANDS = -7107.63433623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.57107526 eV
energy without entropy = -942.63559602 energy(sigma->0) = -942.59258218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1224705E+02 (-0.1220089E+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 = 46165.17013812
-Hartree energ DENC = -76273.44856366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21724935
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06792213
eigenvalues EBANDS = -7119.88478554
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.81812320 eV
energy without entropy = -954.88604533 energy(sigma->0) = -954.84076391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4025892E+00 (-0.4020717E+00)
number of electron 560.0000142 magnetization
augmentation part 51.8917797 magnetization
Broyden mixing:
rms(total) = 0.81144E+01 rms(broyden)= 0.81088E+01
rms(prec ) = 0.84268E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -76273.44856366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21724935
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06704625
eigenvalues EBANDS = -7120.28649886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22071240 eV
energy without entropy = -955.28775864 energy(sigma->0) = -955.24306115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081139E+03 (-0.4699483E+02)
number of electron 560.0000119 magnetization
augmentation part 42.2608717 magnetization
Broyden mixing:
rms(total) = 0.37467E+01 rms(broyden)= 0.37444E+01
rms(prec ) = 0.37807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -77595.23826033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.96368370
PAW double counting = 45842.77905206 -45446.11809044
entropy T*S EENTRO = 0.10437715
eigenvalues EBANDS = -5750.48488918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10681793 eV
energy without entropy = -847.21119509 energy(sigma->0) = -847.14161032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4775007E+00 (-0.1483709E+01)
number of electron 560.0000118 magnetization
augmentation part 41.5665288 magnetization
Broyden mixing:
rms(total) = 0.14692E+01 rms(broyden)= 0.14689E+01
rms(prec ) = 0.15001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
1.2748 1.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -77814.12576554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.12399571
PAW double counting = 65356.06178154 -64959.08597112
entropy T*S EENTRO = 0.08484309
eigenvalues EBANDS = -5542.57551004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62931725 eV
energy without entropy = -846.71416034 energy(sigma->0) = -846.65759828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.4188804E+00 (-0.1429680E+00)
number of electron 560.0000117 magnetization
augmentation part 41.7780104 magnetization
Broyden mixing:
rms(total) = 0.62284E+00 rms(broyden)= 0.62278E+00
rms(prec ) = 0.64173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
1.0513 1.0513 2.2954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -77926.00111915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.98678898
PAW double counting = 75272.05246059 -74875.09102219
entropy T*S EENTRO = 0.03674698
eigenvalues EBANDS = -5434.08160116
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21043685 eV
energy without entropy = -846.24718383 energy(sigma->0) = -846.22268584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.9533855E-01 (-0.7052301E-01)
number of electron 560.0000117 magnetization
augmentation part 41.7367830 magnetization
Broyden mixing:
rms(total) = 0.13066E+00 rms(broyden)= 0.13061E+00
rms(prec ) = 0.14559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4467
2.4525 1.2875 0.9786 1.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -78046.72073447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.07318863
PAW double counting = 82427.03841206 -82030.57052856
entropy T*S EENTRO = 0.04367640
eigenvalues EBANDS = -5317.86642148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11509830 eV
energy without entropy = -846.15877470 energy(sigma->0) = -846.12965710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.1168136E-01 (-0.2058721E-01)
number of electron 560.0000117 magnetization
augmentation part 41.6709524 magnetization
Broyden mixing:
rms(total) = 0.10504E+00 rms(broyden)= 0.10474E+00
rms(prec ) = 0.11760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
2.5291 1.3232 1.0621 0.7852 0.7852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -78090.63363795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38644798
PAW double counting = 82818.92893866 -82422.52888046
entropy T*S EENTRO = 0.05315458
eigenvalues EBANDS = -5275.19674886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10341694 eV
energy without entropy = -846.15657153 energy(sigma->0) = -846.12113514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3750
total energy-change (2. order) : 0.9995110E-02 (-0.5463150E-02)
number of electron 560.0000117 magnetization
augmentation part 41.6842646 magnetization
Broyden mixing:
rms(total) = 0.68945E-01 rms(broyden)= 0.68582E-01
rms(prec ) = 0.79850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2427
2.5527 1.5253 1.0181 0.9646 0.9646 0.4311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -78100.77487050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53426879
PAW double counting = 82822.68030119 -82426.22644701
entropy T*S EENTRO = 0.05366191
eigenvalues EBANDS = -5265.24764533
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09342183 eV
energy without entropy = -846.14708375 energy(sigma->0) = -846.11130914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.8735427E-02 (-0.1285594E-02)
number of electron 560.0000117 magnetization
augmentation part 41.6867203 magnetization
Broyden mixing:
rms(total) = 0.38127E-01 rms(broyden)= 0.38114E-01
rms(prec ) = 0.49258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
2.5500 2.2246 1.0114 1.0114 0.9352 0.9352 0.5070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -78114.77766212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64673443
PAW double counting = 82591.54291588 -82195.02989677
entropy T*S EENTRO = 0.05566928
eigenvalues EBANDS = -5251.40975621
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08468641 eV
energy without entropy = -846.14035569 energy(sigma->0) = -846.10324283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.5762707E-02 (-0.1053154E-02)
number of electron 560.0000116 magnetization
augmentation part 41.6847565 magnetization
Broyden mixing:
rms(total) = 0.26849E-01 rms(broyden)= 0.26637E-01
rms(prec ) = 0.35901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
2.4872 2.4872 1.0644 1.0644 1.0188 1.0188 0.5912 0.5912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -78135.52125418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80372818
PAW double counting = 82260.00571677 -81863.42821909
entropy T*S EENTRO = 0.05651996
eigenvalues EBANDS = -5230.88272445
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07892370 eV
energy without entropy = -846.13544366 energy(sigma->0) = -846.09776369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.1110987E-02 (-0.4853556E-03)
number of electron 560.0000117 magnetization
augmentation part 41.6830093 magnetization
Broyden mixing:
rms(total) = 0.14051E-01 rms(broyden)= 0.13917E-01
rms(prec ) = 0.22567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
2.7207 2.5007 1.0077 1.0077 1.0783 1.0783 0.7489 0.6479 0.6479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -78145.70529939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86643778
PAW double counting = 82197.59898761 -81801.00861987
entropy T*S EENTRO = 0.05835520
eigenvalues EBANDS = -5220.77498315
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07781271 eV
energy without entropy = -846.13616791 energy(sigma->0) = -846.09726445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.7304138E-03 (-0.2332500E-03)
number of electron 560.0000116 magnetization
augmentation part 41.6841061 magnetization
Broyden mixing:
rms(total) = 0.14082E-01 rms(broyden)= 0.14009E-01
rms(prec ) = 0.20124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2964
3.0851 2.5508 1.3886 1.1464 1.0622 1.0622 0.8105 0.8105 0.5241 0.5241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -78155.30750276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89941092
PAW double counting = 82164.69262248 -81768.08326181
entropy T*S EENTRO = 0.05923817
eigenvalues EBANDS = -5211.22635924
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07854313 eV
energy without entropy = -846.13778129 energy(sigma->0) = -846.09828918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) :-0.2533451E-02 (-0.1846957E-03)
number of electron 560.0000116 magnetization
augmentation part 41.6846796 magnetization
Broyden mixing:
rms(total) = 0.78252E-02 rms(broyden)= 0.78003E-02
rms(prec ) = 0.11634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3435
3.4967 2.5719 1.9301 1.0892 1.0892 0.9714 0.9714 0.7965 0.7965 0.5330
0.5330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -78167.12414525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93960156
PAW double counting = 82156.83661050 -81760.21510531
entropy T*S EENTRO = 0.06063318
eigenvalues EBANDS = -5199.46598038
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08107658 eV
energy without entropy = -846.14170976 energy(sigma->0) = -846.10128764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3261462E-02 (-0.1120811E-03)
number of electron 560.0000116 magnetization
augmentation part 41.6847344 magnetization
Broyden mixing:
rms(total) = 0.71900E-02 rms(broyden)= 0.71735E-02
rms(prec ) = 0.94287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4032
4.1142 2.6081 2.1051 1.2232 1.2232 0.9964 0.9964 0.9982 0.7479 0.7479
0.5386 0.5386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -78174.57890319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96021937
PAW double counting = 82185.75901074 -81789.13938637
entropy T*S EENTRO = 0.06250975
eigenvalues EBANDS = -5192.03509745
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08433804 eV
energy without entropy = -846.14684779 energy(sigma->0) = -846.10517462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) :-0.2897158E-02 (-0.5458261E-04)
number of electron 560.0000116 magnetization
augmentation part 41.6827426 magnetization
Broyden mixing:
rms(total) = 0.53399E-02 rms(broyden)= 0.53204E-02
rms(prec ) = 0.76241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
4.5865 2.6344 1.9203 1.3313 1.3313 1.1287 1.0360 1.0360 0.7777 0.7169
0.7169 0.5389 0.5389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -78179.75872996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97831568
PAW double counting = 82211.03223257 -81814.41886648
entropy T*S EENTRO = 0.06626165
eigenvalues EBANDS = -5186.87375777
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08723520 eV
energy without entropy = -846.15349685 energy(sigma->0) = -846.10932241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.5427975E-03 (-0.6529638E-04)
number of electron 560.0000116 magnetization
augmentation part 41.6826045 magnetization
Broyden mixing:
rms(total) = 0.58066E-02 rms(broyden)= 0.57884E-02
rms(prec ) = 0.88878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
4.5864 2.6347 1.9146 1.3354 1.3354 1.1340 1.0353 1.0353 0.7840 0.7185
0.7185 0.5388 0.5388 0.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -78180.64340260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97783982
PAW double counting = 82208.24126020 -81811.62730892
entropy T*S EENTRO = 0.06931422
eigenvalues EBANDS = -5185.99278983
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08777800 eV
energy without entropy = -846.15709221 energy(sigma->0) = -846.11088274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2132104E-03 (-0.2090343E-04)
number of electron 560.0000116 magnetization
augmentation part 41.6827635 magnetization
Broyden mixing:
rms(total) = 0.65323E-02 rms(broyden)= 0.65310E-02
rms(prec ) = 0.87211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
4.9297 2.7025 2.2604 1.0681 1.4797 1.1289 1.1289 1.0681 1.0681 0.7798
0.7798 0.7701 0.5384 0.5384 0.4052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -78180.93048720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97757104
PAW double counting = 82206.96689817 -81810.35302140
entropy T*S EENTRO = 0.06762846
eigenvalues EBANDS = -5185.70388939
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08799121 eV
energy without entropy = -846.15561966 energy(sigma->0) = -846.11053403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) :-0.7541944E-03 (-0.7397727E-05)
number of electron 560.0000116 magnetization
augmentation part 41.6826330 magnetization
Broyden mixing:
rms(total) = 0.60644E-02 rms(broyden)= 0.60526E-02
rms(prec ) = 0.71879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3942
5.1200 1.7317 2.7155 2.4107 1.1884 1.1884 1.1899 1.0489 1.0489 0.8436
0.8023 0.8023 0.5389 0.5389 0.5693 0.5693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -78182.32768603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98000730
PAW double counting = 82220.45219656 -81823.84172993
entropy T*S EENTRO = 0.06412999
eigenvalues EBANDS = -5184.30297240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08874540 eV
energy without entropy = -846.15287539 energy(sigma->0) = -846.11012206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3885
total energy-change (2. order) :-0.4001952E-03 (-0.3102152E-04)
number of electron 560.0000116 magnetization
augmentation part 41.6826832 magnetization
Broyden mixing:
rms(total) = 0.49240E-02 rms(broyden)= 0.49077E-02
rms(prec ) = 0.56187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4143
5.2842 1.9495 2.6916 2.3389 1.7571 0.9533 0.9533 1.0676 1.0676 1.0522
1.0522 0.7713 0.7713 0.7703 0.5379 0.5379 0.4878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -78183.05988493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98018321
PAW double counting = 82226.40699643 -81829.79702819
entropy T*S EENTRO = 0.06122490
eigenvalues EBANDS = -5183.56794613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08914560 eV
energy without entropy = -846.15037050 energy(sigma->0) = -846.10955390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) :-0.9250152E-03 (-0.2955134E-04)
number of electron 560.0000116 magnetization
augmentation part 41.6830419 magnetization
Broyden mixing:
rms(total) = 0.36540E-02 rms(broyden)= 0.36437E-02
rms(prec ) = 0.41609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4567
5.7739 2.1017 2.7010 2.1997 2.1997 1.2254 1.2254 1.0407 1.0407 1.0612
1.0612 0.7923 0.7923 0.7342 0.5351 0.5351 0.6003 0.6003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -78183.83293823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97875644
PAW double counting = 82223.93604081 -81827.32561948
entropy T*S EENTRO = 0.05951414
eigenvalues EBANDS = -5182.79313339
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09007061 eV
energy without entropy = -846.14958475 energy(sigma->0) = -846.10990866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.6201264E-03 (-0.1481707E-04)
number of electron 560.0000116 magnetization
augmentation part 41.6827220 magnetization
Broyden mixing:
rms(total) = 0.24119E-02 rms(broyden)= 0.24057E-02
rms(prec ) = 0.27810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
6.7833 2.1905 2.6331 2.4923 2.4923 1.3871 1.3871 1.1003 1.1003 0.9841
0.9841 0.8421 0.8421 0.7855 0.7855 0.6794 0.5367 0.5367 0.5420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -78184.59364258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97979951
PAW double counting = 82227.44619545 -81830.83623417
entropy T*S EENTRO = 0.05825008
eigenvalues EBANDS = -5182.03236815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09069074 eV
energy without entropy = -846.14894081 energy(sigma->0) = -846.11010743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) :-0.4810138E-03 (-0.6731206E-05)
number of electron 560.0000116 magnetization
augmentation part 41.6828693 magnetization
Broyden mixing:
rms(total) = 0.16011E-02 rms(broyden)= 0.15936E-02
rms(prec ) = 0.18916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5847
7.4380 2.2310 2.9486 2.9486 2.4698 1.1241 1.1241 1.2825 1.2825 1.0579
1.0579 0.9795 0.9795 0.8440 0.8440 0.7298 0.7298 0.5367 0.5367 0.5488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -78185.19195740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97715244
PAW double counting = 82227.89502229 -81831.28345690
entropy T*S EENTRO = 0.05690466
eigenvalues EBANDS = -5181.43214596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09117175 eV
energy without entropy = -846.14807641 energy(sigma->0) = -846.11013997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4173
total energy-change (2. order) :-0.2986529E-03 (-0.1643967E-04)
number of electron 560.0000116 magnetization
augmentation part 41.6834281 magnetization
Broyden mixing:
rms(total) = 0.16005E-02 rms(broyden)= 0.15920E-02
rms(prec ) = 0.18372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5543
7.4340 2.2386 3.0857 2.8765 2.5361 1.4504 1.4504 1.1147 1.1147 1.1176
1.0396 0.9222 0.9222 0.8196 0.8196 0.7510 0.7510 0.5367 0.5367 0.5613
0.5613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -78185.50047098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97461085
PAW double counting = 82230.81576206 -81834.20348842
entropy T*S EENTRO = 0.05575829
eigenvalues EBANDS = -5181.12095132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09147040 eV
energy without entropy = -846.14722870 energy(sigma->0) = -846.11005650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.9804172E-04 (-0.2237277E-04)
number of electron 560.0000116 magnetization
augmentation part 41.6830502 magnetization
Broyden mixing:
rms(total) = 0.22924E-02 rms(broyden)= 0.22903E-02
rms(prec ) = 0.25451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4911
7.4498 2.2407 3.1986 2.8472 2.5409 1.3985 1.3985 1.1412 1.1412 1.0863
1.0863 0.9090 0.9090 0.8115 0.8115 0.7437 0.7437 0.5367 0.5367 0.5396
0.3672 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -78185.64774240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97750674
PAW double counting = 82230.58961659 -81833.97864960
entropy T*S EENTRO = 0.05528966
eigenvalues EBANDS = -5180.97489856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09156845 eV
energy without entropy = -846.14685811 energy(sigma->0) = -846.10999833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1606670E-04 (-0.8727939E-05)
number of electron 560.0000116 magnetization
augmentation part 41.6831949 magnetization
Broyden mixing:
rms(total) = 0.31310E-02 rms(broyden)= 0.31308E-02
rms(prec ) = 0.33623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4250
7.4430 2.2410 3.2157 2.8203 2.5488 1.4009 1.4009 1.1429 1.1429 1.0859
1.0859 0.9056 0.9056 0.8191 0.8191 0.7456 0.7456 0.5368 0.5368 0.5363
0.1524 0.2517 0.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -78185.65413117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97721517
PAW double counting = 82230.39917922 -81833.78812581
entropy T*S EENTRO = 0.05524380
eigenvalues EBANDS = -5180.96827484
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09158451 eV
energy without entropy = -846.14682832 energy(sigma->0) = -846.10999911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.1137232E-05 (-0.1219277E-06)
number of electron 560.0000116 magnetization
augmentation part 41.6831949 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46165.17013812
-Hartree energ DENC = -78185.65715166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97724393
PAW double counting = 82230.40688110 -81833.79586636
entropy T*S EENTRO = 0.05523084
eigenvalues EBANDS = -5180.96523261
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09158565 eV
energy without entropy = -846.14681649 energy(sigma->0) = -846.10999593
--------------------------------------------------------------------------------------------------------
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 -90.1131 2 -90.1789 3 -89.8802 4 -89.9698 5 -89.7746
6 -90.1679 7 -90.0298 8 -89.9942 9 -90.1217 10 -89.6350
11 -89.9508 12 -90.2070 13 -90.1584 14 -90.0023 15 -90.2708
16 -90.1577 17 -90.8557 18 -89.9839 19 -90.1494 20 -90.1374
21 -90.1807 22 -90.0584 23 -90.0519 24 -90.2437 25 -89.9694
26 -90.3594 27 -90.1361 28 -91.0169 29 -90.4977 30 -90.2461
31 -90.3587 32 -75.4974 33 -76.1015 34 -76.0633 35 -75.6316
36 -76.5099 37 -75.8706 38 -76.0575 39 -75.4320 40 -76.0447
41 -75.9640 42 -76.0498 43 -75.3662 44 -76.0339 45 -76.0496
46 -76.0401 47 -76.4204 48 -75.5195 49 -75.7441 50 -76.0173
51 -75.7940 52 -76.4951 53 -75.9955 54 -76.0744 55 -75.8812
56 -76.0366 57 -76.0834 58 -76.0349 59 -76.0872 60 -75.9595
61 -75.9234 62 -76.2719 63 -75.5275 64 -76.2920 65 -76.0497
66 -76.6172 67 -76.5565 68 -76.2159 69 -76.0222 70 -76.2861
71 -76.0538 72 -76.0746 73 -76.0350 74 -76.2716 75 -76.1130
76 -76.3673 77 -76.1400 78 -75.9868 79 -75.5486 80 -75.8842
81 -76.0099 82 -76.2677 83 -76.5541 84 -76.0402 85 -76.0672
86 -76.6057 87 -76.0366 88 -76.2863 89 -76.0224 90 -76.2286
91 -76.0210 92 -75.5761 93 -76.0421 94 -75.5331 95 -75.9335
96 -76.1107 97 -76.0038 98 -76.0891 99 -75.7140 100 -75.2637
101 -77.6625 102 -38.9834 103 -40.7370 104 -39.0206 105 -40.7164
106 -38.9959 107 -40.7739 108 -39.0264 109 -40.7748 110 -40.0555
111 -40.0576 112 -40.3331 113 -39.9488 114 -39.8104 115 -39.6110
116 -41.0543 117 -40.5883
E-fermi : -1.9900 XC(G=0): -6.1336 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3291 2.00000
2 -22.0853 2.00000
3 -21.7070 2.00000
4 -21.5375 2.00000
5 -21.4654 2.00000
6 -21.3998 2.00000
7 -21.3914 2.00000
8 -21.3595 2.00000
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10 -21.3221 2.00000
11 -21.3124 2.00000
12 -21.2303 2.00000
13 -21.2164 2.00000
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19 -20.8239 2.00000
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22 -20.7978 2.00000
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26 -20.4436 2.00000
27 -20.3794 2.00000
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29 -20.3547 2.00000
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99 -8.6684 2.00000
100 -8.5907 2.00000
101 -8.5743 2.00000
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103 -8.4582 2.00000
104 -8.2488 2.00000
105 -8.2086 2.00000
106 -8.1644 2.00000
107 -8.0826 2.00000
108 -8.0711 2.00000
109 -8.0321 2.00000
110 -8.0239 2.00000
111 -7.9932 2.00000
112 -7.9513 2.00000
113 -7.9243 2.00000
114 -7.8734 2.00000
115 -7.8597 2.00000
116 -7.8458 2.00000
117 -7.8195 2.00000
118 -7.7903 2.00000
119 -7.7557 2.00000
120 -7.7531 2.00000
121 -7.7169 2.00000
122 -7.6243 2.00000
123 -7.6063 2.00000
124 -7.5907 2.00000
125 -7.5756 2.00000
126 -7.5545 2.00000
127 -7.5300 2.00000
128 -7.5061 2.00000
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130 -7.4131 2.00000
131 -7.3906 2.00000
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134 -7.2784 2.00000
135 -7.2373 2.00000
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139 -6.8616 2.00000
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145 -5.7856 2.00000
146 -5.7068 2.00000
147 -5.6464 2.00000
148 -5.5516 2.00000
149 -5.4747 2.00000
150 -5.4444 2.00000
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152 -5.3833 2.00000
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154 -5.3535 2.00000
155 -5.3279 2.00000
156 -5.3123 2.00000
157 -5.2870 2.00000
158 -5.2744 2.00000
159 -5.2227 2.00000
160 -5.1783 2.00000
161 -5.1779 2.00000
162 -5.1631 2.00000
163 -5.1448 2.00000
164 -5.1040 2.00000
165 -5.0761 2.00000
166 -5.0417 2.00000
167 -5.0260 2.00000
168 -4.9738 2.00000
169 -4.9464 2.00000
170 -4.9353 2.00000
171 -4.9127 2.00000
172 -4.8645 2.00000
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175 -4.8041 2.00000
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178 -4.7338 2.00000
179 -4.7230 2.00000
180 -4.6883 2.00000
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183 -4.6284 2.00000
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185 -4.5818 2.00000
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187 -4.5605 2.00000
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190 -4.4999 2.00000
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198 -4.3013 2.00000
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201 -4.2080 2.00000
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203 -4.1598 2.00000
204 -4.1541 2.00000
205 -4.1366 2.00000
206 -4.1147 2.00000
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208 -4.0720 2.00000
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210 -4.0091 2.00000
211 -3.9974 2.00000
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213 -3.9363 2.00000
214 -3.8944 2.00000
215 -3.8770 2.00000
216 -3.8601 2.00000
217 -3.8509 2.00000
218 -3.8195 2.00000
219 -3.7895 2.00000
220 -3.7764 2.00000
221 -3.7443 2.00000
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224 -3.6534 2.00000
225 -3.6373 2.00000
226 -3.6200 2.00000
227 -3.6089 2.00000
228 -3.5987 2.00000
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231 -3.5165 2.00000
232 -3.4724 2.00000
233 -3.4582 2.00000
234 -3.4561 2.00000
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236 -3.4253 2.00000
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238 -3.3922 2.00000
239 -3.3699 2.00000
240 -3.3369 2.00000
241 -3.3282 2.00000
242 -3.3072 2.00000
243 -3.2787 2.00000
244 -3.2215 2.00000
245 -3.2046 2.00000
246 -3.2002 2.00000
247 -3.1753 2.00000
248 -3.1569 2.00000
249 -3.1289 2.00000
250 -3.1100 2.00000
251 -3.0751 2.00000
252 -3.0626 2.00000
253 -3.0350 2.00000
254 -3.0214 2.00000
255 -3.0079 2.00000
256 -3.0013 2.00000
257 -2.9886 2.00000
258 -2.9558 2.00000
259 -2.9413 2.00000
260 -2.9321 2.00000
261 -2.9135 2.00000
262 -2.8825 2.00000
263 -2.8490 2.00000
264 -2.8377 2.00000
265 -2.7865 2.00000
266 -2.7486 2.00000
267 -2.7205 2.00000
268 -2.7079 2.00000
269 -2.6366 2.00005
270 -2.6323 2.00005
271 -2.6026 2.00013
272 -2.5524 2.00051
273 -2.5286 2.00094
274 -2.5146 2.00131
275 -2.4931 2.00216
276 -2.4396 2.00661
277 -2.3016 2.04998
278 -2.2366 2.07089
279 -2.1694 2.02178
280 -2.0956 1.77061
281 2.7297 -0.00000
282 3.0814 -0.00000
283 3.5504 0.00000
284 3.9387 0.00000
285 4.3354 0.00000
286 4.3583 0.00000
287 4.5189 0.00000
288 4.6392 0.00000
289 4.7421 0.00000
290 4.8968 0.00000
291 4.9785 0.00000
292 5.0614 0.00000
293 5.1157 0.00000
294 5.2502 0.00000
295 5.2825 0.00000
296 5.3039 0.00000
297 5.4001 0.00000
298 5.4310 0.00000
299 5.4961 0.00000
300 5.5911 0.00000
301 5.6262 0.00000
302 5.7156 0.00000
303 5.7752 0.00000
304 5.9155 0.00000
305 5.9243 0.00000
306 5.9779 0.00000
307 5.9994 0.00000
308 6.0588 0.00000
309 6.1475 0.00000
310 6.1862 0.00000
311 6.2024 0.00000
312 6.2422 0.00000
313 6.3402 0.00000
314 6.3861 0.00000
315 6.4220 0.00000
316 6.4609 0.00000
317 6.4764 0.00000
318 6.5123 0.00000
319 6.5390 0.00000
320 6.5565 0.00000
321 6.6084 0.00000
322 6.6314 0.00000
323 6.6338 0.00000
324 6.7024 0.00000
325 6.7159 0.00000
326 6.7305 0.00000
327 6.7780 0.00000
328 6.8141 0.00000
329 6.8413 0.00000
330 6.8762 0.00000
331 6.9213 0.00000
332 6.9429 0.00000
333 6.9525 0.00000
334 6.9974 0.00000
335 7.0379 0.00000
336 7.0732 0.00000
337 7.0948 0.00000
338 7.1099 0.00000
339 7.1492 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3287 2.00000
2 -22.0695 2.00000
3 -21.6306 2.00000
4 -21.5827 2.00000
5 -21.5294 2.00000
6 -21.4774 2.00000
7 -21.3843 2.00000
8 -21.3143 2.00000
9 -21.3058 2.00000
10 -21.2736 2.00000
11 -21.2564 2.00000
12 -21.2239 2.00000
13 -21.2103 2.00000
14 -21.1543 2.00000
15 -21.1401 2.00000
16 -21.0930 2.00000
17 -20.9614 2.00000
18 -20.8537 2.00000
19 -20.8255 2.00000
20 -20.7936 2.00000
21 -20.7875 2.00000
22 -20.6648 2.00000
23 -20.6021 2.00000
24 -20.5484 2.00000
25 -20.5273 2.00000
26 -20.4491 2.00000
27 -20.4238 2.00000
28 -20.4091 2.00000
29 -20.3456 2.00000
30 -20.2820 2.00000
31 -20.2432 2.00000
32 -20.2347 2.00000
33 -20.2010 2.00000
34 -20.1892 2.00000
35 -20.1224 2.00000
36 -20.0896 2.00000
37 -20.0266 2.00000
38 -19.9967 2.00000
39 -19.9584 2.00000
40 -19.9268 2.00000
41 -19.9044 2.00000
42 -19.8702 2.00000
43 -19.8561 2.00000
44 -19.8270 2.00000
45 -19.7868 2.00000
46 -19.7756 2.00000
47 -19.7670 2.00000
48 -19.7557 2.00000
49 -19.7462 2.00000
50 -19.7335 2.00000
51 -19.7275 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 57727.25740 57501.17539-69063.45113 -3.78873 333.61481 -125.65134
Hartree 67764.58525 67298.48627-56878.07871 46.17412 366.65475 -68.19388
E(xc) -2610.77780 -2609.26767 -2610.81765 0.71122 -0.19990 -0.43351
Local ************************118031.28537 -24.75278 -716.17224 162.12955
n-local -801.76078 -797.17726 -782.85036 -10.16280 -3.63790 0.88789
augment 335.76478 331.47946 330.51365 0.10968 1.34170 1.86821
Kinetic 10536.00406 10465.40367 10449.29784 0.93582 19.53716 28.53425
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9348633 -26.4275612 -40.5037935 9.2265203 1.1383747 -0.8588311
in kB -13.6376769 -19.0342299 -29.1725185 6.6453241 0.8199048 -0.6185659
external PRESSURE = -20.6148085 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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0.317E-01 0.701E+02 0.696E+03 0.392E+00 -.869E+02 -.700E+03 -.339E+00 0.168E+02 0.346E+01 -.307E-03 -.147E-02 0.103E-01
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0.546E+01 -.823E+02 0.643E+03 -.827E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.510E+01 -.110E-02 0.653E-03 0.105E-01
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0.991E+01 0.209E+03 -.910E+03 -.160E+02 -.231E+03 0.926E+03 0.622E+01 0.223E+02 -.158E+02 -.249E-02 0.582E-02 -.820E-02
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0.744E+02 0.126E+03 -.994E+03 -.865E+02 -.129E+03 0.102E+04 0.121E+02 0.291E+01 -.287E+02 -.748E-03 0.737E-02 -.155E-01
0.707E+02 -.471E+02 0.905E+03 -.928E+02 0.412E+02 -.929E+03 0.222E+02 0.591E+01 0.237E+02 -.128E-02 0.307E-03 -.608E-02
0.450E+02 -.586E+02 -.109E+03 -.561E+02 0.708E+02 0.125E+03 0.110E+02 -.121E+02 -.156E+02 -.306E-02 -.154E-02 0.182E-01
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.138E+02 -.202E-02 -.231E-02 0.170E-01
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0.452E+01 0.491E+02 0.702E+03 -.458E+01 -.641E+02 -.706E+03 0.159E+00 0.150E+02 0.366E+01 -.396E-03 -.422E-02 0.102E-01
0.453E+02 0.620E+02 -.183E+03 -.594E+02 -.757E+02 0.168E+03 0.132E+02 0.141E+02 0.172E+02 0.230E-02 -.222E-02 0.122E-01
0.114E+01 -.921E+02 0.655E+03 -.331E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.411E+01 -.197E-02 0.198E-02 0.109E-01
0.240E+02 0.153E+02 -.388E+03 -.344E+02 -.864E+01 0.400E+03 0.103E+02 -.670E+01 -.122E+02 -.248E-02 -.498E-03 0.914E-02
-.364E+02 0.226E+02 0.127E+03 0.462E+02 -.301E+02 -.113E+03 -.975E+01 0.742E+01 -.146E+02 0.247E-02 -.195E-02 0.202E-01
0.266E+02 -.943E+02 -.626E+03 -.398E+02 0.908E+02 0.607E+03 0.136E+02 0.358E+01 0.187E+02 -.870E-02 -.183E-02 -.430E-02
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0.834E+02 -.170E+03 -.805E+03 -.837E+02 0.182E+03 0.816E+03 0.237E+00 -.114E+02 -.115E+02 0.207E-02 -.670E-02 -.106E-01
0.189E+02 0.116E+03 -.935E+03 -.184E+02 -.121E+03 0.952E+03 -.574E+00 0.434E+01 -.174E+02 0.129E-03 0.104E-01 -.101E-01
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0.969E+02 -.159E+03 -.721E+03 -.107E+03 0.186E+03 0.697E+03 0.107E+02 -.269E+02 0.236E+02 0.642E-02 -.889E-02 -.504E-02
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0.158E+03 -.393E+02 -.864E+03 -.170E+03 0.123E+01 0.866E+03 0.124E+02 0.384E+02 -.193E+01 0.575E-02 -.333E-02 -.240E-01
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-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.134E-02 -.153E-03 -.367E-02
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.833E-03 0.319E-02 -.746E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.565E-03 0.811E-04 -.282E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.634E-03 0.201E-02 -.560E-03
-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.708E-03 0.105E-03 -.307E-02
-.323E+02 0.409E+02 -.287E+02 0.378E+02 -.440E+02 0.245E+02 -.556E+01 0.321E+01 0.431E+01 -.287E-02 0.186E-02 0.203E-02
0.462E+02 0.543E+02 -.950E+02 -.521E+02 -.589E+02 0.917E+02 0.583E+01 0.460E+01 0.335E+01 0.192E-02 0.150E-02 -.306E-03
0.476E+02 -.771E+02 -.145E+03 -.526E+02 0.837E+02 0.144E+03 0.501E+01 -.658E+01 0.607E+00 0.159E-03 -.170E-02 -.145E-02
-.240E+02 0.754E+02 -.160E+03 0.263E+02 -.831E+02 0.160E+03 -.237E+01 0.773E+01 -.278E+00 0.394E-03 0.166E-02 -.224E-02
0.328E+02 0.171E+01 -.196E+03 -.370E+02 -.479E+01 0.202E+03 0.433E+01 0.312E+01 -.618E+01 0.224E-02 0.305E-03 -.383E-02
-.926E+02 -.791E+01 -.147E+03 0.100E+03 0.886E+01 0.146E+03 -.809E+01 -.990E+00 0.785E+00 -.336E-02 -.598E-03 -.225E-02
-.329E+02 -.571E+02 -.176E+03 0.381E+02 0.606E+02 0.182E+03 -.514E+01 -.360E+01 -.539E+01 0.779E-03 -.123E-02 -.334E-02
0.622E+02 -.787E+02 -.111E+03 -.656E+02 0.827E+02 0.108E+03 0.377E+01 -.473E+01 0.434E+01 0.102E-02 -.179E-02 -.407E-02
-----------------------------------------------------------------------------------------------
-.103E+03 -.865E+02 0.816E+02 -.313E-12 -.114E-12 0.124E-11 0.103E+03 0.865E+02 -.822E+02 -.139E-02 0.176E-01 0.630E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.015853 0.143462 0.196525
3.61639 1.20186 7.19583 -0.072278 -0.049619 0.047425
2.93562 0.85057 14.25698 0.081913 0.205206 -0.246532
0.95336 3.86737 3.50655 -0.013407 -0.028944 0.098878
0.88511 3.71588 10.83686 -0.080483 0.451890 -0.493208
3.39957 3.60760 5.35624 -0.008133 0.011479 0.038585
3.33958 3.37229 12.56279 -0.086619 -0.230066 0.172388
1.23036 6.14443 8.94875 -0.121061 -0.228442 0.352319
3.67381 6.07690 7.18436 -0.030391 -0.000776 0.167001
3.24066 5.76637 14.45116 0.106273 -0.152098 -0.024607
1.08088 8.72505 3.43409 -0.006172 -0.001870 0.087549
0.83505 8.52989 10.86021 0.409941 -0.233776 0.125801
3.47900 8.48857 5.35309 -0.010695 -0.037864 0.047459
3.35312 8.16892 12.62411 0.057723 0.000776 0.415798
6.06295 1.68164 9.06016 0.029290 -0.028407 -0.107448
8.44711 0.95776 7.22042 0.089057 -0.012739 0.009181
7.89945 1.21326 14.46971 -0.055912 0.039647 0.157098
5.78885 3.58967 3.47989 0.043579 -0.030865 0.108968
5.82152 4.13223 10.79981 -0.294336 0.838347 -0.065798
8.22723 3.38064 5.37634 0.026787 0.042264 0.037582
8.14487 3.45157 12.55689 0.151597 -0.061968 0.185238
6.13485 6.60862 9.02305 -0.064582 -0.083869 0.218543
8.50944 5.88563 7.14719 0.082468 0.038565 0.141577
7.94755 6.41163 15.28225 -0.063945 -0.099663 0.169801
5.86005 8.46696 3.45793 0.045384 0.003075 0.129903
5.72428 9.00627 10.85230 0.382542 -0.673471 0.703264
8.32562 8.27961 5.30484 0.005316 0.000306 0.016074
8.16790 8.33924 12.77550 0.147782 0.079589 0.126693
9.39641 3.78498 15.25149 0.097715 -0.035227 -0.020746
5.24507 2.18045 15.24598 -0.029986 0.103111 -0.014054
5.53023 5.03701 16.55296 -0.119089 0.086812 -0.339129
0.67119 0.16173 2.42132 -0.006374 -0.007100 -0.026847
0.76780 0.29346 10.27278 -0.100126 -0.020025 -0.054820
2.91128 2.35946 6.28834 0.003422 0.035951 -0.025519
2.92704 1.79902 12.91421 0.054085 0.125030 0.051353
1.47831 2.63152 2.52086 0.013490 0.024007 -0.036236
1.49556 2.70844 9.72226 -0.032795 -0.225456 -0.179697
4.04844 4.78404 6.27610 0.021569 -0.104056 -0.069375
3.45167 4.25046 13.93187 -0.021915 -0.087081 -0.000687
4.50654 3.02370 4.31286 0.055933 -0.019570 -0.050329
4.34341 3.66693 11.26079 -0.387967 -0.660270 1.099758
2.14386 4.25717 4.55451 -0.068517 0.023927 -0.043630
1.90623 3.95880 12.03453 -0.073643 0.023116 -0.127293
2.57870 0.69806 8.34730 0.054742 -0.010616 -0.077641
1.45821 0.69370 14.92465 -0.097119 -0.040147 0.019401
0.11021 1.42344 7.87481 -0.070696 0.010568 -0.085568
8.73874 2.26049 15.43382 -0.061314 -0.026608 0.006080
0.46855 5.08377 2.57039 -0.001305 0.005079 -0.021111
0.66453 5.14960 10.10374 -0.267135 0.203113 -0.513525
2.97805 7.24526 6.28421 -0.015856 0.081313 -0.070644
3.72165 6.69846 13.19499 -0.047246 0.197277 -0.172213
1.58928 7.44464 2.49881 0.012554 -0.018421 -0.034072
1.37728 7.59736 9.65529 -0.037453 0.114256 -0.042269
4.08337 9.68223 6.28579 0.020367 -0.058476 -0.038713
3.65150 9.19949 13.85623 -0.013674 -0.308854 -0.169077
4.61780 7.90053 4.34818 0.042138 0.005234 -0.035911
4.25961 8.49336 11.33067 0.394131 0.127792 -0.409550
2.24916 9.12422 4.50229 -0.051701 0.026195 -0.037290
1.80342 8.39701 12.17402 -0.174081 0.037890 -0.150467
2.67365 5.63953 8.39714 0.092019 0.026713 -0.130821
0.25361 6.27231 7.66067 -0.044172 0.062368 -0.140494
8.98902 5.25215 15.92256 0.116716 -0.062814 0.084498
5.41072 9.63904 2.44869 0.005476 -0.006395 -0.038273
5.58200 0.79556 10.34351 0.093048 -0.051608 0.210341
7.93904 1.91280 6.00913 -0.032259 0.051801 -0.019955
7.63033 1.96715 13.03984 0.009889 0.153879 -0.123450
6.31234 2.32119 2.53686 -0.014815 0.009207 -0.032650
6.39338 3.17739 9.61049 0.090536 -0.083673 0.144551
8.53974 4.34863 6.64330 -0.018942 -0.118438 -0.097248
8.97726 4.18531 13.72854 -0.061755 -0.008246 -0.112816
9.47558 3.22251 4.35528 0.083347 -0.022283 -0.061469
9.19630 3.19497 11.41241 1.024671 -0.334379 -1.746148
6.95325 3.96298 4.55802 -0.075522 0.016826 -0.048386
6.85916 4.26037 12.05241 -0.097433 0.034507 -0.097016
7.36775 0.96360 8.43014 -0.068638 0.017364 0.025132
6.47769 1.04597 15.28974 0.103136 -0.049579 0.018532
4.92637 1.82554 7.91693 0.045437 0.007493 0.029817
3.81095 1.46039 15.50168 -0.032660 0.053928 0.127815
5.37401 4.77851 2.47698 -0.008828 0.016253 -0.059168
5.70209 5.65574 10.26315 -0.188870 0.098186 -0.403596
8.02405 6.79255 5.89061 -0.038036 0.068480 -0.058030
8.13437 7.00545 13.75105 0.081476 0.194120 -0.438924
6.35244 7.18407 2.51896 0.011407 0.002838 -0.036955
6.29235 8.10836 9.62738 -0.001901 0.109647 -0.089237
8.64195 9.21814 6.59683 0.004494 -0.056211 -0.042590
8.58650 9.54649 13.93746 0.057435 -0.148716 -0.088665
9.57290 8.14634 4.28435 0.094626 -0.019470 -0.049575
9.10077 8.08767 11.38626 -0.886754 0.385071 1.957981
7.05564 8.87635 4.48975 -0.091563 0.044632 -0.067480
6.73385 8.83814 12.16830 -0.169987 -0.004667 -0.156373
7.53745 6.07474 8.42896 -0.001855 -0.012874 -0.062754
6.51172 5.67687 15.37147 0.311384 0.077091 -0.532891
5.04257 6.65376 7.83014 -0.022122 0.021163 -0.103519
4.17664 5.81598 15.78374 -0.095627 0.101311 0.270362
5.37624 3.41135 16.28052 -0.084652 -0.144040 -0.117379
5.25715 2.62645 13.65175 0.006212 0.065405 -0.077213
8.11803 7.61729 16.38195 0.042203 0.060890 0.082326
1.18074 3.58095 15.77117 -0.063267 -0.008344 0.005797
1.73153 6.33963 14.77443 0.235902 -0.136675 0.165544
6.57766 5.03482 17.86554 -0.164962 0.416966 0.350207
4.27820 5.67446 18.05664 -0.238233 0.394301 -0.097059
0.97890 1.10553 2.51757 0.001138 -0.019799 -0.001807
1.91994 2.91559 1.70414 0.005511 -0.015488 0.015293
0.90863 5.97807 2.57133 0.004425 -0.002025 0.004699
2.02044 7.69333 1.66475 -0.003053 -0.011137 0.034314
5.74587 0.83143 2.53578 0.004422 -0.014153 -0.016539
6.68857 2.58671 1.68167 0.003030 -0.010324 0.016821
5.74850 5.70069 2.54215 0.013400 0.009175 0.003612
6.74205 7.43679 1.66582 0.009466 -0.018115 0.026722
5.97793 2.20569 13.12629 -0.094192 0.055250 0.097945
0.77320 0.14177 14.49944 -0.034520 0.003639 0.011402
7.51939 8.37586 16.28341 0.043741 0.048629 -0.002158
1.44672 2.63670 15.79132 0.018737 0.062787 -0.012305
1.23445 5.94916 15.51874 0.080523 0.043070 -0.045972
7.53674 5.15504 17.73834 -0.292908 -0.038034 -0.239347
4.87293 6.13201 18.68587 0.001671 -0.126486 0.075315
3.78292 6.34755 17.49231 0.372405 -0.697951 0.543003
-----------------------------------------------------------------------------------
total drift: 0.070883 0.049423 0.064354
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0915856494 eV
energy without entropy= -846.1468164900 energy(sigma->0) = -846.10999593
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.988 0.505 2.125
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.156
6 0.619 0.975 0.509 2.103
7 0.606 0.928 0.473 2.007
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.979 0.503 2.107
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.974 0.508 2.102
14 0.624 0.989 0.518 2.131
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.475 2.045
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.029 0.555 2.220
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.951 0.475 2.047
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.079
27 0.617 0.980 0.518 2.116
28 0.598 0.886 0.427 1.911
29 0.624 0.958 0.476 2.058
30 0.624 0.968 0.489 2.081
31 0.590 0.881 0.439 1.909
32 1.238 2.974 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.971 0.006 4.213
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.234
39 1.236 3.006 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.231
43 1.238 3.009 0.006 4.253
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.988 0.006 4.231
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.950 0.006 4.197
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.001 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.240 2.953 0.006 4.199
77 1.231 3.005 0.005 4.241
78 1.242 2.976 0.007 4.225
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.972 0.004 4.205
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.947 0.005 4.184
87 1.229 3.009 0.004 4.243
88 1.238 2.953 0.006 4.197
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.007 0.005 4.244
92 1.240 2.983 0.006 4.229
93 1.231 3.007 0.005 4.242
94 1.237 2.967 0.005 4.209
95 1.229 2.992 0.005 4.226
96 1.245 2.980 0.010 4.235
97 1.244 2.955 0.011 4.209
98 1.245 2.955 0.011 4.212
99 1.244 2.952 0.010 4.206
100 1.239 2.962 0.010 4.210
101 1.253 2.941 0.014 4.208
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.152 0.006 0.000 0.158
116 0.151 0.006 0.000 0.157
117 0.140 0.005 0.000 0.146
--------------------------------------------------
tot 108.08 239.22 16.08 363.38
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): 1087.136
User time (sec): 869.923
System time (sec): 217.213
Elapsed time (sec): 1087.164
Maximum memory used (kb): 946148.
Average memory used (kb): N/A
Minor page faults: 327068
Major page faults: 0
Voluntary context switches: 24912