./iterations/neb0_image05_iter60_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 16:21:04
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 55 1.62 35 1.64 45 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.346 0.536- 39 1.63 43 1.64 35 1.65 41 1.68
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.591 0.617- 39 1.61 94 1.63 51 1.64 99 1.64
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.64
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- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.658 0.652- 92 1.61 97 1.64 82 1.66 62 1.68
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.539 0.223 0.650- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.566 0.516 0.707- 95 1.66 92 1.67 100 1.71 94 1.75 101 2.03
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.301 0.185 0.551- 3 1.64 7 1.65
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.355 0.437 0.595- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.68
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.406 0.513- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.149 0.072 0.637- 111 0.98 3 1.64
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.382 0.688 0.564- 14 1.62 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 1.62 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 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.437 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.107 0.653- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.149 0.662- 30 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.719 0.587- 28 1.65 24 1.66
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.882 0.979 0.595- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.668 0.583 0.656- 24 1.61 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.425 0.597 0.675- 10 1.63 31 1.75
95 0.551 0.349 0.694- 30 1.61 31 1.66
96 0.540 0.270 0.583- 110 0.98 30 1.65
97 0.832 0.781 0.699- 112 0.97 24 1.64
98 0.121 0.367 0.673- 113 0.98 29 1.63
99 0.178 0.650 0.631- 114 0.97 10 1.64
100 0.674 0.512 0.764- 115 0.98 31 1.71
101 0.440 0.583 0.770- 116 0.98 117 0.99 31 2.03
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.614 0.226 0.560- 96 0.98
111 0.080 0.014 0.619- 45 0.98
112 0.771 0.859 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.125 0.611 0.662- 99 0.97
115 0.772 0.530 0.759- 100 0.98
116 0.497 0.632 0.798- 101 0.98
117 0.397 0.653 0.745- 101 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.301837840 0.087942320 0.608505020
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342135600 0.345597140 0.536363410
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.331782280 0.591384700 0.616975960
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344107700 0.838042230 0.539226190
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.810702830 0.124192560 0.617551030
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835909860 0.353906260 0.535940800
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.814833490 0.657552950 0.652378310
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838418320 0.855982960 0.545332890
0.964329600 0.388364840 0.650910560
0.538661730 0.222992370 0.650339610
0.566196090 0.516106130 0.706560900
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300857930 0.185349560 0.551473170
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.355177290 0.436520390 0.594542610
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195677870 0.406470300 0.513498730
0.264636230 0.071637870 0.356300840
0.149429820 0.071611890 0.637346380
0.011309780 0.146078830 0.336132900
0.896754400 0.231667580 0.658798850
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.382107230 0.687810060 0.563723090
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.375231400 0.944030920 0.591369470
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184994700 0.861976710 0.519562000
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922155360 0.538815010 0.679564780
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783245850 0.201760360 0.556333450
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921092070 0.429154100 0.585849990
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703794680 0.436924970 0.514384020
0.756106810 0.098888730 0.359836870
0.665211700 0.107085370 0.652544530
0.505562790 0.187344010 0.337930610
0.391709030 0.149160860 0.662126620
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834872230 0.718890560 0.586618780
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.881877010 0.979092220 0.594668530
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690802930 0.907094240 0.519250880
0.773522520 0.623413830 0.359786520
0.667701750 0.582996760 0.656299480
0.517488120 0.682834440 0.334225970
0.424965040 0.597220220 0.674906580
0.551371980 0.349157020 0.694481910
0.540260570 0.269773950 0.582652630
0.832445020 0.781311810 0.699225520
0.121027240 0.367027530 0.673121230
0.177539310 0.649831460 0.630608350
0.674451660 0.512292400 0.764059460
0.440262030 0.582706300 0.769721550
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
0.613867170 0.226266220 0.560244100
0.079751090 0.014392340 0.618831480
0.770731490 0.858820710 0.694992850
0.148460120 0.270186660 0.674161030
0.124694560 0.611286380 0.661985470
0.772180950 0.529873290 0.758817520
0.497178680 0.631987380 0.797561290
0.396932890 0.652835330 0.744991120
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
0.30183784 0.08794232 0.60850502
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34213560 0.34559714 0.53636341
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33178228 0.59138470 0.61697596
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34410770 0.83804223 0.53922619
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81070283 0.12419256 0.61755103
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83590986 0.35390626 0.53594080
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81483349 0.65755295 0.65237831
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83841832 0.85598296 0.54533289
0.96432960 0.38836484 0.65091056
0.53866173 0.22299237 0.65033961
0.56619609 0.51610613 0.70656090
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30085793 0.18534956 0.55147317
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35517729 0.43652039 0.59454261
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19567787 0.40647030 0.51349873
0.26463623 0.07163787 0.35630084
0.14942982 0.07161189 0.63734638
0.01130978 0.14607883 0.33613290
0.89675440 0.23166758 0.65879885
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38210723 0.68781006 0.56372309
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37523140 0.94403092 0.59136947
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18499470 0.86197671 0.51956200
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92215536 0.53881501 0.67956478
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78324585 0.20176036 0.55633345
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92109207 0.42915410 0.58584999
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70379468 0.43692497 0.51438402
0.75610681 0.09888873 0.35983687
0.66521170 0.10708537 0.65254453
0.50556279 0.18734401 0.33793061
0.39170903 0.14916086 0.66212662
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83487223 0.71889056 0.58661878
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88187701 0.97909222 0.59466853
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69080293 0.90709424 0.51925088
0.77352252 0.62341383 0.35978652
0.66770175 0.58299676 0.65629948
0.51748812 0.68283444 0.33422597
0.42496504 0.59722022 0.67490658
0.55137198 0.34915702 0.69448191
0.54026057 0.26977395 0.58265263
0.83244502 0.78131181 0.69922552
0.12102724 0.36702753 0.67312123
0.17753931 0.64983146 0.63060835
0.67445166 0.51229240 0.76405946
0.44026203 0.58270630 0.76972155
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
0.61386717 0.22626622 0.56024410
0.07975109 0.01439234 0.61883148
0.77073149 0.85882071 0.69499285
0.14846012 0.27018666 0.67416103
0.12469456 0.61128638 0.66198547
0.77218095 0.52987329 0.75881752
0.49717868 0.63198738 0.79756129
0.39693289 0.65283533 0.74499112
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94120450 0.85693811 14.25586089
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.33387877 3.36760912 12.56575033
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23299271 5.76264176 14.45431536
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35309554 8.16615166 12.63281863
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.89974780 1.21017205 14.46778791
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14537317 3.44857585 12.55584956
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.93999827 6.40740636 15.28371029
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.16981640 8.34097188 12.77588444
9.39673621 3.78435128 15.24932431
5.24889227 2.17290901 15.23594827
5.51719588 5.02910328 16.55308267
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.93165594 1.80610542 12.91973696
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.46096117 4.25359437 13.92875401
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90674778 3.96077667 12.03008393
2.57870011 0.69806233 8.34730206
1.45609198 0.69780917 14.93154704
0.11020612 1.42343886 7.87481402
8.73826184 2.25744303 15.43412864
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.72337512 6.70224132 13.20672416
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65637484 9.19893937 13.85441470
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80264756 8.39937689 12.17213228
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98577692 5.25038588 15.92062621
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63219820 1.96601751 13.03360204
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97541588 4.18181488 13.72510609
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85800058 4.25753672 12.05082422
7.36774671 0.96360343 8.43014304
6.48203567 1.04347411 15.28760443
4.92636561 1.82553998 7.91693019
3.81693814 1.45347115 15.51209057
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13526217 7.00509966 13.74311706
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.59329179 9.54058790 13.93170403
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73140481 8.83901654 12.16484346
7.53745096 6.07474385 8.42896346
6.50629952 5.68090699 15.37557420
5.04256984 6.65375729 7.83013907
4.14099534 5.81950493 15.81149539
5.37274501 3.40229773 16.27009995
5.26447188 2.62876370 13.65019937
8.11161066 7.61335230 16.38123173
1.17932816 3.57643370 15.76966878
1.72999985 6.33216569 14.77369063
6.57207280 4.99194108 17.90014053
4.29005410 5.67807665 18.03279016
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
5.98171814 2.20481045 13.12521950
0.77712014 0.14024357 14.49778589
7.51025427 8.36862382 16.28207009
1.44664292 2.63278527 15.79402888
1.21506369 5.95657010 15.50878376
7.52437827 5.16325490 17.77733404
4.84466816 6.15828727 18.68501068
3.86784110 6.36143636 17.45341356
--------------------------------------------------------------------------------------------------------
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 1361 (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) : 0.4227259E+04 (-0.2387576E+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 = 46146.08581576
-Hartree energ DENC = -76254.12851538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.25180266
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01167531
eigenvalues EBANDS = -1938.02143034
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.25926441 eV
energy without entropy = 4227.24758911 energy(sigma->0) = 4227.25537264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4655651E+04 (-0.4560087E+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 = 46146.08581576
-Hartree energ DENC = -76254.12851538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.25180266
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01459676
eigenvalues EBANDS = -6593.67490746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.39129125 eV
energy without entropy = -428.40588801 energy(sigma->0) = -428.39615684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140067E+03 (-0.5117422E+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 = 46146.08581576
-Hartree energ DENC = -76254.12851538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.25180266
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03043134
eigenvalues EBANDS = -7107.69743021
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.39797942 eV
energy without entropy = -942.42841076 energy(sigma->0) = -942.40812320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1231930E+02 (-0.1227232E+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 = 46146.08581576
-Hartree energ DENC = -76254.12851538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.25180266
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02907527
eigenvalues EBANDS = -7120.01537160
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.71727689 eV
energy without entropy = -954.74635216 energy(sigma->0) = -954.72696865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4052637E+00 (-0.4047334E+00)
number of electron 560.0000101 magnetization
augmentation part 51.8881426 magnetization
Broyden mixing:
rms(total) = 0.81119E+01 rms(broyden)= 0.81064E+01
rms(prec ) = 0.84242E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -76254.12851538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.25180266
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02860497
eigenvalues EBANDS = -7120.42016504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.12254063 eV
energy without entropy = -955.15114559 energy(sigma->0) = -955.13207561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080754E+03 (-0.4698458E+02)
number of electron 560.0000090 magnetization
augmentation part 42.2547652 magnetization
Broyden mixing:
rms(total) = 0.37445E+01 rms(broyden)= 0.37422E+01
rms(prec ) = 0.37780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -77573.17825127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.99688045
PAW double counting = 45832.07017308 -45435.39549649
entropy T*S EENTRO = 0.04385183
eigenvalues EBANDS = -5753.38729854
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04715419 eV
energy without entropy = -847.09100602 energy(sigma->0) = -847.06177147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.5078880E+00 (-0.1471609E+01)
number of electron 560.0000089 magnetization
augmentation part 41.5653027 magnetization
Broyden mixing:
rms(total) = 0.14604E+01 rms(broyden)= 0.14601E+01
rms(prec ) = 0.14905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.2758 1.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -77793.86650252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.13682574
PAW double counting = 65343.82078871 -64946.81898638
entropy T*S EENTRO = 0.05589963
eigenvalues EBANDS = -5543.67027811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53926619 eV
energy without entropy = -846.59516582 energy(sigma->0) = -846.55789940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) : 0.3380059E+00 (-0.1184527E+00)
number of electron 560.0000088 magnetization
augmentation part 41.7881114 magnetization
Broyden mixing:
rms(total) = 0.61792E+00 rms(broyden)= 0.61772E+00
rms(prec ) = 0.63889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
1.0558 1.0558 2.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -77907.66270608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.02398190
PAW double counting = 75211.30014496 -74814.33721579
entropy T*S EENTRO = 0.05668751
eigenvalues EBANDS = -5433.38513957
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20126032 eV
energy without entropy = -846.25794783 energy(sigma->0) = -846.22015615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3714
total energy-change (2. order) : 0.1300319E+00 (-0.6902919E-01)
number of electron 560.0000092 magnetization
augmentation part 41.7207387 magnetization
Broyden mixing:
rms(total) = 0.18482E+00 rms(broyden)= 0.18425E+00
rms(prec ) = 0.21284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3481
2.4597 1.0915 1.0915 0.7495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78024.27178570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.02181176
PAW double counting = 81897.68698785 -81501.21559343
entropy T*S EENTRO = 0.10575755
eigenvalues EBANDS = -5321.20139318
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07122841 eV
energy without entropy = -846.17698596 energy(sigma->0) = -846.10648092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.1093090E-01 (-0.3547461E-01)
number of electron 560.0000088 magnetization
augmentation part 41.7022099 magnetization
Broyden mixing:
rms(total) = 0.21020E+00 rms(broyden)= 0.20886E+00
rms(prec ) = 0.23251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1841
2.5356 1.1085 1.1085 0.5840 0.5840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78061.04852228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11218809
PAW double counting = 82745.14157738 -82348.71102025
entropy T*S EENTRO = 0.07878155
eigenvalues EBANDS = -5285.43628876
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06029751 eV
energy without entropy = -846.13907906 energy(sigma->0) = -846.08655803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) : 0.3373477E-01 (-0.1376623E-01)
number of electron 560.0000086 magnetization
augmentation part 41.6833216 magnetization
Broyden mixing:
rms(total) = 0.11454E+00 rms(broyden)= 0.11306E+00
rms(prec ) = 0.12825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0396
2.5321 1.1247 1.1247 0.5214 0.4675 0.4675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78076.11525730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45624420
PAW double counting = 82947.80724166 -82551.38140757
entropy T*S EENTRO = 0.10712638
eigenvalues EBANDS = -5270.70349686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02656273 eV
energy without entropy = -846.13368912 energy(sigma->0) = -846.06227153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1045156E-01 (-0.3623177E-02)
number of electron 560.0000088 magnetization
augmentation part 41.6779817 magnetization
Broyden mixing:
rms(total) = 0.92627E-01 rms(broyden)= 0.92313E-01
rms(prec ) = 0.10412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0188
2.5393 1.3181 1.0380 0.8511 0.4783 0.4536 0.4536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78080.42688172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51989217
PAW double counting = 82808.05966964 -82411.60510826
entropy T*S EENTRO = 0.11933178
eigenvalues EBANDS = -5266.48600154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01611118 eV
energy without entropy = -846.13544296 energy(sigma->0) = -846.05588844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.1480798E-01 (-0.2925390E-02)
number of electron 560.0000087 magnetization
augmentation part 41.6762159 magnetization
Broyden mixing:
rms(total) = 0.67604E-01 rms(broyden)= 0.67480E-01
rms(prec ) = 0.80713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0454
2.5458 1.6047 0.9834 0.9130 0.9130 0.5410 0.5410 0.3215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78091.93007166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62824036
PAW double counting = 82616.27566855 -82219.77253018
entropy T*S EENTRO = 0.12718411
eigenvalues EBANDS = -5255.13278113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00130320 eV
energy without entropy = -846.12848731 energy(sigma->0) = -846.04369790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) :-0.5553656E-02 (-0.1129639E-01)
number of electron 560.0000088 magnetization
augmentation part 41.6819875 magnetization
Broyden mixing:
rms(total) = 0.17026E+00 rms(broyden)= 0.16887E+00
rms(prec ) = 0.19090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0293
2.5633 1.7520 1.0342 1.0342 0.9914 0.7250 0.4402 0.4402 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78105.07347181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73064948
PAW double counting = 82386.88604486 -81990.31541164
entropy T*S EENTRO = 0.12535175
eigenvalues EBANDS = -5242.16300624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00685686 eV
energy without entropy = -846.13220861 energy(sigma->0) = -846.04864077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3975
total energy-change (2. order) : 0.7963467E-02 (-0.3964137E-02)
number of electron 560.0000091 magnetization
augmentation part 41.6828893 magnetization
Broyden mixing:
rms(total) = 0.11006E+00 rms(broyden)= 0.10816E+00
rms(prec ) = 0.13508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9945
2.5718 2.2241 1.0631 1.0631 0.9793 0.4950 0.4950 0.3939 0.3939 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78114.10986966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77614783
PAW double counting = 82304.31219772 -81907.71306837
entropy T*S EENTRO = 0.13956002
eigenvalues EBANDS = -5233.20684768
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99889339 eV
energy without entropy = -846.13845341 energy(sigma->0) = -846.04541340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.6358972E-02 (-0.5473768E-02)
number of electron 560.0000089 magnetization
augmentation part 41.6826674 magnetization
Broyden mixing:
rms(total) = 0.57992E-01 rms(broyden)= 0.57394E-01
rms(prec ) = 0.65586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9813
2.5290 2.5290 1.0485 1.0485 0.8090 0.8090 0.5378 0.5378 0.3299 0.3299
0.2853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78123.95211235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83319716
PAW double counting = 82187.37771726 -81790.75148014
entropy T*S EENTRO = 0.13893406
eigenvalues EBANDS = -5223.44177716
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99253442 eV
energy without entropy = -846.13146848 energy(sigma->0) = -846.03884577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1524222E-02 (-0.1217147E-02)
number of electron 560.0000088 magnetization
augmentation part 41.6791268 magnetization
Broyden mixing:
rms(total) = 0.49029E-01 rms(broyden)= 0.48913E-01
rms(prec ) = 0.55729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9700
2.5247 2.5247 1.0615 1.0615 0.9670 0.9670 0.5269 0.5269 0.4092 0.4092
0.3818 0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78130.80523070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88589708
PAW double counting = 82133.15547107 -81736.52175561
entropy T*S EENTRO = 0.13933935
eigenvalues EBANDS = -5216.64771815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99101020 eV
energy without entropy = -846.13034955 energy(sigma->0) = -846.03745665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1197650E-02 (-0.4151934E-03)
number of electron 560.0000088 magnetization
augmentation part 41.6779094 magnetization
Broyden mixing:
rms(total) = 0.35248E-01 rms(broyden)= 0.35202E-01
rms(prec ) = 0.42039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9758
2.5865 2.5865 1.2558 1.1194 1.0307 0.7759 0.7759 0.5216 0.5216 0.4760
0.3765 0.3765 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78136.08215863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90806333
PAW double counting = 82148.35434226 -81751.71800956
entropy T*S EENTRO = 0.13924043
eigenvalues EBANDS = -5211.39427713
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98981255 eV
energy without entropy = -846.12905298 energy(sigma->0) = -846.03622602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.2797718E-03 (-0.1086605E-02)
number of electron 560.0000088 magnetization
augmentation part 41.6803001 magnetization
Broyden mixing:
rms(total) = 0.15196E-01 rms(broyden)= 0.14576E-01
rms(prec ) = 0.20292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9977
2.9560 2.5470 1.6412 1.0070 1.0070 0.7669 0.7669 0.6796 0.5403 0.5403
0.4852 0.3741 0.3741 0.2820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78142.94351059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92675075
PAW double counting = 82154.88421721 -81758.23743565
entropy T*S EENTRO = 0.13618343
eigenvalues EBANDS = -5204.55928421
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99009232 eV
energy without entropy = -846.12627574 energy(sigma->0) = -846.03548679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3360540E-02 (-0.2610963E-03)
number of electron 560.0000088 magnetization
augmentation part 41.6799977 magnetization
Broyden mixing:
rms(total) = 0.25514E-01 rms(broyden)= 0.25377E-01
rms(prec ) = 0.30207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0667
3.4349 2.5896 2.0280 1.0172 1.0172 1.0280 0.9718 0.6847 0.6847 0.5384
0.5384 0.3730 0.3730 0.4389 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78151.93625430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96368504
PAW double counting = 82157.66972272 -81761.01765695
entropy T*S EENTRO = 0.13651119
eigenvalues EBANDS = -5195.61244731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99345286 eV
energy without entropy = -846.12996404 energy(sigma->0) = -846.03895659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3448221E-02 (-0.1441761E-03)
number of electron 560.0000088 magnetization
augmentation part 41.6792522 magnetization
Broyden mixing:
rms(total) = 0.14492E-01 rms(broyden)= 0.14472E-01
rms(prec ) = 0.17078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1293
4.2530 2.6023 2.0976 1.2427 1.1166 1.1166 0.8518 0.8518 0.6938 0.6938
0.5383 0.5383 0.3736 0.3736 0.4433 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78160.70246269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98704651
PAW double counting = 82177.97152848 -81781.32207526
entropy T*S EENTRO = 0.13861732
eigenvalues EBANDS = -5186.87254220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99690108 eV
energy without entropy = -846.13551840 energy(sigma->0) = -846.04310685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.2345317E-02 (-0.1015079E-03)
number of electron 560.0000088 magnetization
augmentation part 41.6786311 magnetization
Broyden mixing:
rms(total) = 0.92016E-02 rms(broyden)= 0.91288E-02
rms(prec ) = 0.10627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1294
4.4639 2.6099 2.2429 1.3868 1.0879 1.0879 0.8233 0.8233 0.7062 0.7062
0.7116 0.5369 0.5369 0.3738 0.3738 0.4470 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78164.72940042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99625021
PAW double counting = 82183.87940396 -81787.23144729
entropy T*S EENTRO = 0.13948270
eigenvalues EBANDS = -5182.85652231
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99924639 eV
energy without entropy = -846.13872910 energy(sigma->0) = -846.04574063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.9553530E-03 (-0.2640590E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6783779 magnetization
Broyden mixing:
rms(total) = 0.55664E-02 rms(broyden)= 0.55055E-02
rms(prec ) = 0.66904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
4.7694 2.6509 2.4249 1.1291 1.0976 1.0976 0.8866 0.8866 0.9145 0.9145
0.6828 0.6828 0.5415 0.5415 0.3737 0.3737 0.4429 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78165.88572592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99755143
PAW double counting = 82192.73868339 -81796.09196006
entropy T*S EENTRO = 0.13978565
eigenvalues EBANDS = -5181.70152298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00020175 eV
energy without entropy = -846.13998740 energy(sigma->0) = -846.04679697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.8272163E-03 (-0.1134945E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6783732 magnetization
Broyden mixing:
rms(total) = 0.57753E-02 rms(broyden)= 0.57497E-02
rms(prec ) = 0.72462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
5.2333 2.7226 2.4684 1.4095 1.4095 1.1076 1.1076 0.9715 0.9117 0.9117
0.7723 0.6878 0.6878 0.5395 0.5395 0.3737 0.3737 0.4443 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78166.93786305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99741964
PAW double counting = 82200.16191267 -81803.51597126
entropy T*S EENTRO = 0.14006546
eigenvalues EBANDS = -5180.64957917
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00102896 eV
energy without entropy = -846.14109442 energy(sigma->0) = -846.04771745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.8641626E-03 (-0.2096050E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6781551 magnetization
Broyden mixing:
rms(total) = 0.38701E-02 rms(broyden)= 0.38251E-02
rms(prec ) = 0.42961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
6.1708 2.7398 2.5246 1.9840 1.0653 1.0653 1.1802 1.0652 1.0652 0.8613
0.8613 0.6851 0.6851 0.5397 0.5397 0.6484 0.3737 0.3737 0.4445 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78167.98413522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99863409
PAW double counting = 82202.31541726 -81805.67036767
entropy T*S EENTRO = 0.13983654
eigenvalues EBANDS = -5179.60426488
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00189313 eV
energy without entropy = -846.14172967 energy(sigma->0) = -846.04850531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) :-0.4184616E-03 (-0.6790442E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6781814 magnetization
Broyden mixing:
rms(total) = 0.32434E-02 rms(broyden)= 0.32363E-02
rms(prec ) = 0.36922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
6.5972 2.6781 2.2945 2.2945 1.3698 1.3698 1.1359 1.0757 1.0757 0.8481
0.8481 0.6880 0.6880 0.5395 0.5395 0.6880 0.6880 0.3737 0.3737 0.4443
0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78168.77105356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99941527
PAW double counting = 82201.20479664 -81804.55953209
entropy T*S EENTRO = 0.13973731
eigenvalues EBANDS = -5178.81866191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00231159 eV
energy without entropy = -846.14204890 energy(sigma->0) = -846.04889069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.1453694E-03 (-0.7002251E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6782847 magnetization
Broyden mixing:
rms(total) = 0.23934E-02 rms(broyden)= 0.23541E-02
rms(prec ) = 0.27725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
6.9384 3.0480 2.5296 2.5296 1.2547 1.2547 1.1235 1.1235 0.9859 0.9859
0.8207 0.8207 0.6877 0.6877 0.7463 0.7463 0.5396 0.5396 0.3737 0.3737
0.4443 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78168.96470703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99887053
PAW double counting = 82199.12221028 -81802.47669814
entropy T*S EENTRO = 0.13950032
eigenvalues EBANDS = -5178.62461968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00245696 eV
energy without entropy = -846.14195728 energy(sigma->0) = -846.04895706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.1431214E-03 (-0.2415428E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6782539 magnetization
Broyden mixing:
rms(total) = 0.73888E-03 rms(broyden)= 0.71688E-03
rms(prec ) = 0.84059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3278
7.3765 3.2073 2.5137 2.3762 1.5758 1.3333 1.3333 1.0554 1.0554 0.8739
0.8739 0.8419 0.8419 0.6893 0.6893 0.5395 0.5395 0.6752 0.6752 0.3737
0.3737 0.4443 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78169.07345019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99819123
PAW double counting = 82198.97551364 -81802.33004694
entropy T*S EENTRO = 0.13964439
eigenvalues EBANDS = -5178.51543896
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00260008 eV
energy without entropy = -846.14224447 energy(sigma->0) = -846.04914821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.4631250E-04 (-0.1206163E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6783049 magnetization
Broyden mixing:
rms(total) = 0.62119E-03 rms(broyden)= 0.61386E-03
rms(prec ) = 0.75779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3375
7.4740 3.3547 2.5570 2.2275 2.2275 1.2525 1.2525 1.0725 1.0725 0.9120
0.9120 0.8576 0.8576 0.6884 0.6884 0.5395 0.5395 0.7965 0.6713 0.6713
0.3737 0.3737 0.4443 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78169.07740738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99780127
PAW double counting = 82199.80732777 -81803.16176736
entropy T*S EENTRO = 0.13957189
eigenvalues EBANDS = -5178.51115933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00264639 eV
energy without entropy = -846.14221828 energy(sigma->0) = -846.04917035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3555535E-04 (-0.3759775E-06)
number of electron 560.0000088 magnetization
augmentation part 41.6783175 magnetization
Broyden mixing:
rms(total) = 0.63564E-03 rms(broyden)= 0.63507E-03
rms(prec ) = 0.72699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
7.7771 3.6166 2.5804 2.2856 2.2856 1.2364 1.2364 1.1076 1.1076 1.0018
1.0018 1.0406 0.8354 0.8354 0.6880 0.6880 0.5395 0.5395 0.7789 0.6689
0.6689 0.3737 0.3737 0.4443 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78169.08316292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99803379
PAW double counting = 82199.71576811 -81803.07022820
entropy T*S EENTRO = 0.13953107
eigenvalues EBANDS = -5178.50561055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00268195 eV
energy without entropy = -846.14221302 energy(sigma->0) = -846.04919230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1566124E-04 (-0.1772089E-06)
number of electron 560.0000088 magnetization
augmentation part 41.6782819 magnetization
Broyden mixing:
rms(total) = 0.34006E-03 rms(broyden)= 0.33836E-03
rms(prec ) = 0.37325E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
7.8776 4.0875 2.6328 2.3118 2.3118 1.2875 1.2875 1.4818 1.0740 1.0740
0.8505 0.8505 0.9604 0.9604 0.6890 0.6890 0.8049 0.8049 0.5395 0.5395
0.7078 0.7078 0.3737 0.3737 0.4443 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78169.10439203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99838710
PAW double counting = 82199.15199738 -81802.50648457
entropy T*S EENTRO = 0.13953688
eigenvalues EBANDS = -5178.48472912
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00269761 eV
energy without entropy = -846.14223449 energy(sigma->0) = -846.04920990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.7757015E-05 (-0.1600808E-06)
number of electron 560.0000088 magnetization
augmentation part 41.6782819 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.08581576
-Hartree energ DENC = -78169.09713526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99850403
PAW double counting = 82199.12685022 -81802.48134338
entropy T*S EENTRO = 0.13952365
eigenvalues EBANDS = -5178.49209137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00270537 eV
energy without entropy = -846.14222901 energy(sigma->0) = -846.04921325
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.0420 2 -90.0476 3 -90.1249 4 -89.8361 5 -89.8524
6 -90.0271 7 -90.2128 8 -89.9408 9 -89.9863 10 -89.7973
11 -89.8370 12 -90.1975 13 -90.0241 14 -90.0948 15 -90.1745
16 -90.0064 17 -91.0110 18 -89.8397 19 -90.1323 20 -89.9915
21 -90.2537 22 -89.9511 23 -89.9110 24 -90.4149 25 -89.8412
26 -90.3064 27 -90.0008 28 -91.0439 29 -90.6448 30 -90.4214
31 -90.6528 32 -75.3889 33 -76.0728 34 -75.9152 35 -75.9904
36 -76.3895 37 -75.8675 38 -75.9033 39 -75.6560 40 -75.9021
41 -75.9985 42 -75.9243 43 -75.6040 44 -75.9144 45 -76.2004
46 -75.8891 47 -76.5436 48 -75.3668 49 -75.7974 50 -75.8625
51 -75.9436 52 -76.3797 53 -75.9609 54 -75.9273 55 -76.0614
56 -75.9071 57 -76.0610 58 -75.9194 59 -76.1312 60 -75.8472
61 -75.8048 62 -76.4254 63 -75.3776 64 -76.2363 65 -75.8736
66 -76.7326 67 -76.4210 68 -76.1544 69 -75.8627 70 -76.4189
71 -75.9189 72 -76.1533 73 -75.9135 74 -76.3114 75 -75.9634
76 -76.5604 77 -76.0094 78 -76.1813 79 -75.3715 80 -75.8204
81 -75.8429 82 -76.3370 83 -76.4267 84 -75.9466 85 -75.9001
86 -76.7246 87 -75.9252 88 -76.2875 89 -75.9233 90 -76.2323
91 -75.8733 92 -75.8319 93 -75.8942 94 -75.7195 95 -76.1597
96 -76.3238 97 -76.1787 98 -76.2375 99 -75.8753 100 -75.4802
101 -77.8993 102 -38.8724 103 -40.6242 104 -38.8834 105 -40.6099
106 -38.8551 107 -40.6487 108 -38.8701 109 -40.6575 110 -40.2493
111 -40.1616 112 -40.5137 113 -40.0989 114 -40.0067 115 -39.7668
116 -41.2401 117 -40.9366
E-fermi : -2.2166 XC(G=0): -6.1287 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.7003 2.00000
2 -22.2209 2.00000
3 -21.6483 2.00000
4 -21.6145 2.00000
5 -21.4836 2.00000
6 -21.4434 2.00000
7 -21.3562 2.00000
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12 -21.1880 2.00000
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193 -4.4000 2.00000
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198 -4.2997 2.00000
199 -4.2522 2.00000
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202 -4.1946 2.00000
203 -4.1547 2.00000
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226 -3.6021 2.00000
227 -3.5864 2.00000
228 -3.5720 2.00000
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230 -3.5371 2.00000
231 -3.5271 2.00000
232 -3.5101 2.00000
233 -3.4936 2.00000
234 -3.4840 2.00000
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236 -3.4279 2.00000
237 -3.3910 2.00000
238 -3.3426 2.00000
239 -3.3297 2.00000
240 -3.3148 2.00000
241 -3.2935 2.00000
242 -3.2907 2.00000
243 -3.2737 2.00000
244 -3.2434 2.00000
245 -3.2108 2.00000
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247 -3.1758 2.00000
248 -3.1365 2.00000
249 -3.1318 2.00000
250 -3.0902 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 57684.72879 57490.80665-69029.63815 -11.19683 332.62309 -121.39971
Hartree 67741.41578 67282.82378-56855.26983 38.84213 364.77000 -60.50914
E(xc) -2610.83306 -2609.28172 -2610.76428 0.73323 -0.19512 -0.43433
Local ************************117975.57022 -8.52289 -713.90492 149.75781
n-local -802.26315 -796.65216 -783.15891 -10.29533 -3.57836 0.64625
augment 335.92086 331.25467 330.38952 0.04624 1.40994 1.91171
Kinetic 10539.52065 10463.21671 10448.58332 -0.27908 20.09038 29.82447
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0269733 -25.7125126 -40.6909239 9.3274709 1.2150004 -0.2029498
in kB -13.7040184 -18.5192221 -29.3072976 6.7180329 0.8750939 -0.1461729
external PRESSURE = -20.5101794 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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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.104E+03 -.885E+02 0.796E+02 0.242E-12 -.128E-12 0.378E-11 0.104E+03 0.886E+02 -.795E+02 -.581E-02 0.365E-02 0.237E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.012590 0.083758 -0.005849
3.61639 1.20186 7.19583 -0.066259 -0.047698 0.003965
2.94120 0.85694 14.25586 -0.106609 -0.165920 0.127965
0.95336 3.86737 3.50655 -0.034539 0.007589 0.097463
0.88511 3.71588 10.83686 -0.235802 0.399333 -0.827360
3.39957 3.60760 5.35624 0.013731 0.011221 0.061044
3.33388 3.36761 12.56575 0.272894 0.233963 -0.204390
1.23036 6.14443 8.94875 -0.072427 -0.167986 0.132881
3.67381 6.07690 7.18436 -0.003803 0.011169 0.118231
3.23299 5.76264 14.45432 0.213722 -0.046301 0.034838
1.08088 8.72505 3.43409 0.001778 -0.003717 0.101100
0.83505 8.52989 10.86021 0.370009 -0.215920 -0.026959
3.47900 8.48857 5.35309 0.000928 -0.053090 0.092207
3.35310 8.16615 12.63282 0.033063 0.110603 -0.174791
6.06295 1.68164 9.06016 0.063623 -0.071930 -0.246556
8.44711 0.95776 7.22042 0.082103 -0.005291 -0.035470
7.89975 1.21017 14.46779 0.145498 0.010142 -0.040115
5.78885 3.58967 3.47989 0.007578 0.013067 0.073006
5.82152 4.13223 10.79981 -0.292793 0.872841 -0.266855
8.22723 3.38064 5.37634 0.032412 0.014817 0.090688
8.14537 3.44858 12.55585 0.007551 0.044102 0.008432
6.13485 6.60862 9.02305 -0.042023 -0.082957 0.092959
8.50944 5.88563 7.14719 0.035390 0.040051 0.090067
7.94000 6.40741 15.28371 0.203741 0.067620 -0.143976
5.86005 8.46696 3.45793 0.004120 0.021225 0.097359
5.72428 9.00627 10.85230 0.362163 -0.684268 0.513095
8.32562 8.27961 5.30484 0.009455 -0.021393 0.107979
8.16982 8.34097 12.77588 0.007209 0.047917 -0.169072
9.39674 3.78435 15.24932 0.024996 -0.110858 -0.036073
5.24889 2.17291 15.23595 -0.038039 0.037084 0.144464
5.51720 5.02910 16.55308 0.190046 0.055552 -0.043985
0.67119 0.16173 2.42132 -0.004754 -0.012771 -0.040904
0.76780 0.29346 10.27278 -0.096273 -0.031004 0.010693
2.91128 2.35946 6.28834 -0.000771 0.033941 -0.014817
2.93166 1.80611 12.91974 -0.038307 -0.060458 0.035212
1.47831 2.63152 2.52086 0.014848 0.001999 -0.049334
1.49556 2.70844 9.72226 -0.034486 -0.140731 -0.050057
4.04844 4.78404 6.27610 0.013871 -0.109233 -0.063102
3.46096 4.25359 13.92875 -0.058055 -0.162232 0.026298
4.50654 3.02370 4.31286 0.060174 -0.024729 -0.047289
4.34341 3.66693 11.26079 -0.573411 -0.729938 1.296740
2.14386 4.25717 4.55451 -0.075499 0.019963 -0.053493
1.90675 3.96078 12.03008 0.017221 -0.011879 0.118935
2.57870 0.69806 8.34730 0.033454 -0.003259 -0.021375
1.45609 0.69781 14.93155 0.130177 -0.061794 -0.188992
0.11021 1.42344 7.87481 -0.027486 0.019875 -0.020802
8.73826 2.25744 15.43413 -0.065789 0.005844 -0.034994
0.46855 5.08377 2.57039 0.015128 -0.001393 -0.025072
0.66453 5.14960 10.10374 -0.270889 0.138724 -0.390602
2.97805 7.24526 6.28421 -0.021831 0.085912 -0.068473
3.72338 6.70224 13.20672 -0.042550 0.040232 -0.077159
1.58928 7.44464 2.49881 0.011156 -0.015973 -0.043941
1.37728 7.59736 9.65529 -0.046382 0.119249 0.029196
4.08337 9.68223 6.28579 0.017647 -0.057191 -0.035909
3.65637 9.19894 13.85441 -0.096117 0.042998 0.034373
4.61780 7.90053 4.34818 0.056550 0.008215 -0.043193
4.25961 8.49336 11.33067 0.216660 0.054084 -0.158854
2.24916 9.12422 4.50229 -0.068933 0.025433 -0.054118
1.80265 8.39938 12.17213 0.016605 -0.002137 0.046679
2.67365 5.63953 8.39714 0.044563 0.021163 -0.063535
0.25361 6.27231 7.66067 -0.003270 0.048769 -0.071516
8.98578 5.25039 15.92063 0.108408 -0.059160 0.054583
5.41072 9.63904 2.44869 0.023915 -0.014142 -0.036018
5.58200 0.79556 10.34351 0.073063 -0.054071 0.271021
7.93904 1.91280 6.00913 -0.028013 0.059423 -0.021692
7.63220 1.96602 13.03360 -0.019218 -0.031210 0.075682
6.31234 2.32119 2.53686 -0.010075 -0.008401 -0.038663
6.39338 3.17739 9.61049 0.080606 -0.050573 0.212276
8.53974 4.34863 6.64330 -0.018889 -0.111606 -0.089215
8.97542 4.18181 13.72511 0.020677 0.040980 0.058611
9.47558 3.22251 4.35528 0.092285 -0.018913 -0.078832
9.19630 3.19497 11.41241 1.107885 -0.332179 -1.753998
6.95325 3.96298 4.55802 -0.069263 0.018080 -0.052691
6.85800 4.25754 12.05082 0.018603 0.005732 0.038683
7.36775 0.96360 8.43014 -0.106791 0.029234 0.081015
6.48204 1.04347 15.28760 0.030933 -0.101258 0.028728
4.92637 1.82554 7.91693 0.052686 0.017625 0.068191
3.81694 1.45347 15.51209 -0.078177 0.038628 -0.097805
5.37401 4.77851 2.47698 0.012819 0.011537 -0.051257
5.70209 5.65574 10.26315 -0.203525 0.043628 -0.323403
8.02405 6.79255 5.89061 -0.024632 0.079047 -0.067392
8.13526 7.00510 13.74312 0.006998 -0.016002 -0.049148
6.35244 7.18407 2.51896 0.016310 0.001342 -0.039870
6.29235 8.10836 9.62738 -0.015104 0.134464 -0.036062
8.64195 9.21814 6.59683 0.000739 -0.063292 -0.052015
8.59329 9.54059 13.93170 -0.009790 0.111219 0.073073
9.57290 8.14634 4.28435 0.100462 -0.007083 -0.077321
9.10077 8.08767 11.38626 -0.885642 0.390412 1.982723
7.05564 8.87635 4.48975 -0.087716 0.048076 -0.077943
6.73140 8.83902 12.16484 0.030860 -0.031837 0.051513
7.53745 6.07474 8.42896 -0.017562 -0.011137 -0.013813
6.50630 5.68091 15.37557 -0.120891 -0.089907 -0.261113
5.04257 6.65376 7.83014 -0.019990 0.020766 -0.072284
4.14100 5.81950 15.81150 0.196459 -0.071548 -0.180505
5.37275 3.40230 16.27010 -0.042209 0.159798 -0.000214
5.26447 2.62876 13.65020 -0.103739 0.042824 -0.071900
8.11161 7.61335 16.38123 0.049545 0.051565 0.115355
1.17933 3.57643 15.76967 -0.019981 0.026389 -0.001543
1.73000 6.33217 14.77369 0.107057 -0.009440 0.008375
6.57207 4.99194 17.90014 -0.342711 0.412073 -0.203944
4.29005 5.67808 18.03279 0.229111 0.329660 0.704118
0.97890 1.10553 2.51757 -0.001052 -0.007826 0.007713
1.91994 2.91559 1.70414 0.005440 -0.010282 0.024412
0.90863 5.97807 2.57133 -0.004142 -0.015351 0.013337
2.02044 7.69333 1.66475 -0.000779 -0.009548 0.042480
5.74587 0.83143 2.53578 0.000721 -0.017932 -0.010201
6.68857 2.58671 1.68167 0.000221 -0.003987 0.027871
5.74850 5.70069 2.54215 0.004865 -0.013008 0.009535
6.74205 7.43679 1.66582 0.007942 -0.014278 0.036231
5.98172 2.20481 13.12522 -0.019526 0.028422 0.008478
0.77712 0.14024 14.49779 0.024473 0.065443 0.053211
7.51025 8.36862 16.28207 0.024995 0.094198 0.001811
1.44664 2.63279 15.79403 -0.012340 0.055081 -0.011701
1.21506 5.95657 15.50878 0.037465 -0.028230 0.083836
7.52438 5.16325 17.77733 -0.242470 -0.067090 -0.248581
4.84467 6.15829 18.68501 0.085395 -0.419335 0.125675
3.86784 6.36144 17.45341 -0.347086 -0.273424 0.013700
-----------------------------------------------------------------------------------
total drift: 0.076981 0.040159 0.043862
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0027053653 eV
energy without entropy= -846.1422290143 energy(sigma->0) = -846.04921325
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.982 0.497 2.109
4 0.627 0.982 0.504 2.113
5 0.625 1.000 0.534 2.159
6 0.619 0.975 0.509 2.103
7 0.606 0.931 0.476 2.014
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.981 0.504 2.111
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.114
13 0.619 0.974 0.508 2.102
14 0.624 0.988 0.517 2.129
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.038
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.520 2.118
21 0.636 1.033 0.559 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.621 0.950 0.474 2.044
25 0.629 0.982 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.980 0.519 2.116
28 0.599 0.888 0.429 1.916
29 0.623 0.957 0.475 2.055
30 0.625 0.973 0.493 2.092
31 0.587 0.865 0.424 1.876
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.976 0.006 4.219
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 3.007 0.006 4.249
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.238 3.009 0.006 4.254
44 1.235 2.992 0.006 4.232
45 1.240 2.964 0.010 4.214
46 1.230 3.006 0.005 4.241
47 1.237 2.960 0.006 4.202
48 1.238 2.973 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.234 2.988 0.006 4.229
51 1.237 2.990 0.006 4.232
52 1.238 2.971 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.985 0.007 4.233
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.235 2.990 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.240 2.950 0.006 4.197
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.956 0.006 4.202
77 1.231 3.005 0.005 4.241
78 1.243 2.971 0.008 4.222
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.969 0.004 4.202
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.239 2.953 0.006 4.198
89 1.233 2.994 0.005 4.232
90 1.229 2.980 0.004 4.213
91 1.231 3.009 0.005 4.245
92 1.240 2.982 0.006 4.228
93 1.230 3.008 0.005 4.243
94 1.239 2.963 0.005 4.207
95 1.229 2.991 0.005 4.225
96 1.245 2.982 0.010 4.238
97 1.244 2.955 0.011 4.210
98 1.245 2.956 0.011 4.212
99 1.243 2.959 0.010 4.213
100 1.243 2.942 0.010 4.194
101 1.256 2.948 0.015 4.219
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.160
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.152 0.006 0.000 0.158
116 0.151 0.005 0.000 0.157
117 0.145 0.006 0.000 0.151
--------------------------------------------------
tot 108.09 239.21 16.07 363.37
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): 1106.296
User time (sec): 884.249
System time (sec): 222.047
Elapsed time (sec): 1106.607
Maximum memory used (kb): 948556.
Average memory used (kb): N/A
Minor page faults: 334144
Major page faults: 0
Voluntary context switches: 25533