iterations/neb0_image05_iter32_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 06:13:17
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 0.303 0.089 0.609- 55 1.63 45 1.64 35 1.64 78 1.65
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.60 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 0.344 0.348 0.537- 39 1.63 43 1.64 35 1.66 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 0.330 0.592 0.618- 39 1.61 99 1.63 51 1.63 94 1.66
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 51 1.62 57 1.62 55 1.62 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 0.812 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.67
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 0.353 0.536- 72 1.57 74 1.61 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.656 0.652- 92 1.61 97 1.63 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 0.839 0.855 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.541 0.222 0.651- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.569 0.515 0.706- 95 1.64 92 1.65 100 1.68 94 1.76
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 0.302 0.188 0.552- 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 0.358 0.439 0.596- 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 0.407 0.514- 5 1.60 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.64
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
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 0.379 0.688 0.564- 14 1.62 10 1.63
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 14 1.62 3 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.864 0.520- 12 1.63 14 1.63
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 0.679- 29 1.67 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 0.784 0.201 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 0.920 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 0.436 0.514- 21 1.61 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.102 0.652- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.662- 30 1.62 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.834 0.718 0.586- 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 0.886 0.979 0.594- 17 1.67 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 1.68
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 0.666 0.583 0.656- 24 1.61 31 1.65
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.423 0.594 0.677- 10 1.66 31 1.76
95 0.552 0.351 0.693- 30 1.61 31 1.64
96 0.541 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.174 0.646 0.628- 114 0.97 10 1.63
100 0.670 0.500 0.764- 115 0.97 31 1.68
101 0.442 0.616 0.772- 117 1.04 116 1.04
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 0.228 0.560- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.118 0.614 0.660- 99 0.97
115 0.765 0.529 0.765- 100 0.97
116 0.502 0.618 0.808- 101 1.04
117 0.407 0.647 0.732- 101 1.04
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
0.303339190 0.088500000 0.608830530
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.344157050 0.348497440 0.537263850
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.329975950 0.592329190 0.617730470
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343523720 0.838675940 0.539152270
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.812097750 0.122175800 0.617025320
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836286320 0.353201250 0.536027550
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.813527640 0.656040310 0.651559670
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.839025740 0.855405500 0.545018150
0.964916050 0.387705400 0.650766000
0.541446400 0.221713180 0.650956950
0.569227800 0.515355340 0.706052950
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302308690 0.187795130 0.552373230
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.358067120 0.438540350 0.595821900
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.196175810 0.406551620 0.513940590
0.264636230 0.071637870 0.356300840
0.150571870 0.071758090 0.637132460
0.011309780 0.146078830 0.336132900
0.896023150 0.230894550 0.658382730
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.379086850 0.688185350 0.564452040
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374674530 0.943699540 0.591280370
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184639230 0.864382770 0.519564910
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922142010 0.539023280 0.678921240
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.784086710 0.200581490 0.555999840
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920189680 0.428971390 0.585937060
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703670550 0.436304560 0.514500000
0.756106810 0.098888730 0.359836870
0.665605920 0.102211680 0.651547520
0.505562790 0.187344010 0.337930610
0.394670380 0.148667180 0.662412330
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834089880 0.717820700 0.586047430
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886116510 0.978655620 0.593651090
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691062520 0.907230240 0.519274190
0.773522520 0.623413830 0.359786520
0.665504950 0.583168280 0.655508220
0.517488120 0.682834440 0.334225970
0.422803840 0.594082780 0.677182210
0.551805660 0.350935560 0.693276740
0.541443200 0.268893830 0.583432870
0.828962470 0.778536130 0.698626360
0.121261930 0.365978780 0.673021120
0.173913600 0.645940110 0.628444110
0.669552410 0.500268630 0.764246080
0.441866360 0.615735380 0.772062350
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
0.614439640 0.227598020 0.560204650
0.080718430 0.014451720 0.618976050
0.768790940 0.857257710 0.694920710
0.148653260 0.269092840 0.674540600
0.118303460 0.613893050 0.660342240
0.764997900 0.528509500 0.764802880
0.502411780 0.618445920 0.808496890
0.407229880 0.646700160 0.732309520
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
0.30333919 0.08850000 0.60883053
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34415705 0.34849744 0.53726385
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32997595 0.59232919 0.61773047
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34352372 0.83867594 0.53915227
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81209775 0.12217580 0.61702532
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83628632 0.35320125 0.53602755
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81352764 0.65604031 0.65155967
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83902574 0.85540550 0.54501815
0.96491605 0.38770540 0.65076600
0.54144640 0.22171318 0.65095695
0.56922780 0.51535534 0.70605295
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30230869 0.18779513 0.55237323
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35806712 0.43854035 0.59582190
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19617581 0.40655162 0.51394059
0.26463623 0.07163787 0.35630084
0.15057187 0.07175809 0.63713246
0.01130978 0.14607883 0.33613290
0.89602315 0.23089455 0.65838273
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37908685 0.68818535 0.56445204
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37467453 0.94369954 0.59128037
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18463923 0.86438277 0.51956491
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92214201 0.53902328 0.67892124
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78408671 0.20058149 0.55599984
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92018968 0.42897139 0.58593706
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70367055 0.43630456 0.51450000
0.75610681 0.09888873 0.35983687
0.66560592 0.10221168 0.65154752
0.50556279 0.18734401 0.33793061
0.39467038 0.14866718 0.66241233
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83408988 0.71782070 0.58604743
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88611651 0.97865562 0.59365109
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69106252 0.90723024 0.51927419
0.77352252 0.62341383 0.35978652
0.66550495 0.58316828 0.65550822
0.51748812 0.68283444 0.33422597
0.42280384 0.59408278 0.67718221
0.55180566 0.35093556 0.69327674
0.54144320 0.26889383 0.58343287
0.82896247 0.77853613 0.69862636
0.12126193 0.36597878 0.67302112
0.17391360 0.64594011 0.62844411
0.66955241 0.50026863 0.76424608
0.44186636 0.61573538 0.77206235
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
0.61443964 0.22759802 0.56020465
0.08071843 0.01445172 0.61897605
0.76879094 0.85725771 0.69492071
0.14865326 0.26909284 0.67454060
0.11830346 0.61389305 0.66034224
0.76499790 0.52850950 0.76480288
0.50241178 0.61844592 0.80849689
0.40722988 0.64670016 0.73230952
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95583414 0.86237232 14.26348683
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.35357643 3.39587057 12.58684555
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.21539125 5.77184517 14.47199178
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34740506 8.17232674 12.63108685
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.91334035 1.19052009 14.45547175
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14904151 3.44170600 12.55788191
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.92727365 6.39266671 15.26453145
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17573530 8.33534492 12.76851081
9.40245076 3.77792548 15.24593760
5.27602698 2.16044417 15.25041112
5.54673784 5.02178735 16.54118258
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94579261 1.82993584 12.94082327
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48912060 4.27327750 13.95872481
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.91159987 3.96156908 12.04043568
2.57870011 0.69806233 8.34730206
1.46722048 0.69923379 14.92653539
0.11020612 1.42343886 7.87481402
8.73113630 2.24991038 15.42437992
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.69394357 6.70589827 13.22380177
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65094852 9.19571030 13.85232730
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79918374 8.42282231 12.17220045
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98564683 5.25241533 15.90554956
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.64039181 1.95453022 13.02578633
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96662270 4.18003450 13.72714594
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85679101 4.25149125 12.05354136
7.36774671 0.96360343 8.43014304
6.48587708 0.99598332 15.26424680
4.92636561 1.82553998 7.91693019
3.84579448 1.44866058 15.51878410
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12763870 6.99467460 13.72973165
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63460283 9.53633353 13.90786777
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73393433 8.84034177 12.16538956
7.53745096 6.07474385 8.42896346
6.48489319 5.68257833 15.35703682
5.04256984 6.65375729 7.83013907
4.11993591 5.78893271 15.86480812
5.37697093 3.41962840 16.24186562
5.27599580 2.62018753 13.66847858
8.07767558 7.58630518 16.36719480
1.18161505 3.56621435 15.76732343
1.69466977 6.29424713 14.72298751
6.52433294 4.87477762 17.90451260
4.30568721 5.99992258 18.08762968
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
5.98729647 2.21778794 13.12429527
0.78654621 0.14082218 14.50117283
7.49134493 8.35339345 16.28038002
1.44852493 2.62212674 15.80292132
1.15278677 5.98197032 15.47028669
7.45438434 5.14996569 17.91755714
4.89566116 6.02633495 18.94120642
3.96817826 6.30165330 17.15631310
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1362 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4238745E+04 (-0.2386018E+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 = 46144.26016923
-Hartree energ DENC = -76254.08579633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18663525
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00388687
eigenvalues EBANDS = -1924.67934131
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.74547011 eV
energy without entropy = 4238.74158324 energy(sigma->0) = 4238.74417449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4665025E+04 (-0.4570022E+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 = 46144.26016923
-Hartree energ DENC = -76254.08579633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18663525
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00930579
eigenvalues EBANDS = -6589.70947169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.27924135 eV
energy without entropy = -426.28854714 energy(sigma->0) = -426.28234328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5150380E+03 (-0.5127574E+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 = 46144.26016923
-Hartree energ DENC = -76254.08579633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18663525
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01289275
eigenvalues EBANDS = -7104.75106099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.31724368 eV
energy without entropy = -941.33013644 energy(sigma->0) = -941.32154127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1234768E+02 (-0.1230092E+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 = 46144.26016923
-Hartree energ DENC = -76254.08579633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18663525
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01294004
eigenvalues EBANDS = -7117.09879150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.66492691 eV
energy without entropy = -953.67786695 energy(sigma->0) = -953.66924025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4054354E+00 (-0.4048735E+00)
number of electron 560.0000100 magnetization
augmentation part 51.9184146 magnetization
Broyden mixing:
rms(total) = 0.81150E+01 rms(broyden)= 0.81094E+01
rms(prec ) = 0.84272E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -76254.08579633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18663525
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01290262
eigenvalues EBANDS = -7117.50418949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.07036232 eV
energy without entropy = -954.08326493 energy(sigma->0) = -954.07466319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081578E+03 (-0.4704351E+02)
number of electron 560.0000086 magnetization
augmentation part 42.2744885 magnetization
Broyden mixing:
rms(total) = 0.37517E+01 rms(broyden)= 0.37494E+01
rms(prec ) = 0.37846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
1.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -77568.78959734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.98121388
PAW double counting = 45841.96877085 -45445.37412717
entropy T*S EENTRO = 0.01160324
eigenvalues EBANDS = -5754.68778047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91257679 eV
energy without entropy = -845.92418003 energy(sigma->0) = -845.91644454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4494742E+00 (-0.1457930E+01)
number of electron 560.0000085 magnetization
augmentation part 41.5854077 magnetization
Broyden mixing:
rms(total) = 0.14556E+01 rms(broyden)= 0.14554E+01
rms(prec ) = 0.14839E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.2760 1.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -77784.86658734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.02462017
PAW double counting = 65387.67893514 -64990.79197313
entropy T*S EENTRO = 0.01160102
eigenvalues EBANDS = -5549.49703864
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46310255 eV
energy without entropy = -845.47470358 energy(sigma->0) = -845.46696956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3449408E+00 (-0.9695323E-01)
number of electron 560.0000085 magnetization
augmentation part 41.8007699 magnetization
Broyden mixing:
rms(total) = 0.59525E+00 rms(broyden)= 0.59523E+00
rms(prec ) = 0.61316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5596
1.0863 1.0863 2.5062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -77889.65446987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.91198367
PAW double counting = 75297.50337057 -74900.67345379
entropy T*S EENTRO = 0.01169019
eigenvalues EBANDS = -5448.19462272
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.11816173 eV
energy without entropy = -845.12985191 energy(sigma->0) = -845.12205845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.6664476E-01 (-0.4273661E-01)
number of electron 560.0000085 magnetization
augmentation part 41.7239317 magnetization
Broyden mixing:
rms(total) = 0.86305E-01 rms(broyden)= 0.86260E-01
rms(prec ) = 0.98922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4946
2.5179 1.0350 1.0350 1.3905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78025.20469769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83324352
PAW double counting = 83154.33909391 -82758.09315457
entropy T*S EENTRO = 0.01191154
eigenvalues EBANDS = -5317.91525390
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05151697 eV
energy without entropy = -845.06342851 energy(sigma->0) = -845.05548748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.3847637E-02 (-0.6696059E-02)
number of electron 560.0000085 magnetization
augmentation part 41.6849789 magnetization
Broyden mixing:
rms(total) = 0.57434E-01 rms(broyden)= 0.57405E-01
rms(prec ) = 0.68166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3927
2.5566 1.6644 1.0243 1.0243 0.6941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78051.97927160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35353882
PAW double counting = 82693.68136620 -82297.39463593
entropy T*S EENTRO = 0.01211730
eigenvalues EBANDS = -5291.69812434
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04766933 eV
energy without entropy = -845.05978663 energy(sigma->0) = -845.05170843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.6125757E-02 (-0.7056758E-03)
number of electron 560.0000085 magnetization
augmentation part 41.6969623 magnetization
Broyden mixing:
rms(total) = 0.31520E-01 rms(broyden)= 0.31516E-01
rms(prec ) = 0.43276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
2.4969 2.2827 1.0295 1.0295 1.0130 1.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78067.16340566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49387111
PAW double counting = 82481.44831352 -82085.07652293
entropy T*S EENTRO = 0.01244436
eigenvalues EBANDS = -5276.73358420
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04154357 eV
energy without entropy = -845.05398793 energy(sigma->0) = -845.04569169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6015559E-02 (-0.6846449E-03)
number of electron 560.0000085 magnetization
augmentation part 41.6973874 magnetization
Broyden mixing:
rms(total) = 0.12509E-01 rms(broyden)= 0.12494E-01
rms(prec ) = 0.24012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5110
2.9613 2.5053 1.1615 1.1615 0.9405 0.9233 0.9233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78089.48567374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64990968
PAW double counting = 82163.06897713 -81766.62808034
entropy T*S EENTRO = 0.01358038
eigenvalues EBANDS = -5254.63158134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.03552802 eV
energy without entropy = -845.04910839 energy(sigma->0) = -845.04005481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.7766573E-03 (-0.5511494E-03)
number of electron 560.0000085 magnetization
augmentation part 41.7030966 magnetization
Broyden mixing:
rms(total) = 0.15178E-01 rms(broyden)= 0.15157E-01
rms(prec ) = 0.20648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4864
3.0774 2.5285 1.0896 1.0896 1.1900 1.1526 0.9415 0.8219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78107.93362942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74166426
PAW double counting = 82078.48447825 -81681.99453696
entropy T*S EENTRO = 0.01616395
eigenvalues EBANDS = -5236.32623167
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.03475136 eV
energy without entropy = -845.05091531 energy(sigma->0) = -845.04013934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1790272E-02 (-0.4431673E-03)
number of electron 560.0000085 magnetization
augmentation part 41.7013497 magnetization
Broyden mixing:
rms(total) = 0.15925E-01 rms(broyden)= 0.15831E-01
rms(prec ) = 0.20802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3979
3.0882 2.5412 1.1772 1.1772 1.1346 1.1346 0.9160 0.9160 0.4964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78118.47228770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77430443
PAW double counting = 82125.85797664 -81729.37264347
entropy T*S EENTRO = 0.02145560
eigenvalues EBANDS = -5225.82268735
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.03654163 eV
energy without entropy = -845.05799723 energy(sigma->0) = -845.04369350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1607346E-03 (-0.1440761E-03)
number of electron 560.0000085 magnetization
augmentation part 41.7014988 magnetization
Broyden mixing:
rms(total) = 0.15439E-01 rms(broyden)= 0.15438E-01
rms(prec ) = 0.19865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
3.1219 2.5383 1.0935 1.0935 1.2460 1.1204 0.8667 0.8667 0.5553 0.3624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78117.58691630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77316740
PAW double counting = 82119.85595224 -81723.37068419
entropy T*S EENTRO = 0.01980209
eigenvalues EBANDS = -5226.70536384
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.03670237 eV
energy without entropy = -845.05650446 energy(sigma->0) = -845.04330306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.2031413E-03 (-0.1754644E-04)
number of electron 560.0000085 magnetization
augmentation part 41.7012231 magnetization
Broyden mixing:
rms(total) = 0.13937E-01 rms(broyden)= 0.13937E-01
rms(prec ) = 0.18427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4252
3.3982 2.5868 0.8430 1.8727 0.9380 0.9380 1.0975 1.0975 1.0058 1.0058
0.8937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78118.85385709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77999398
PAW double counting = 82129.34447465 -81732.85840193
entropy T*S EENTRO = 0.01978820
eigenvalues EBANDS = -5225.44624355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.03690551 eV
energy without entropy = -845.05669371 energy(sigma->0) = -845.04350157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.5158650E-02 (-0.4671119E-03)
number of electron 560.0000085 magnetization
augmentation part 41.6981932 magnetization
Broyden mixing:
rms(total) = 0.19074E-01 rms(broyden)= 0.19060E-01
rms(prec ) = 0.20738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5350
4.4065 2.5835 2.5835 0.9597 0.9336 0.9336 1.0496 1.0496 1.0673 1.0673
0.8930 0.8930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78130.37013290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82286951
PAW double counting = 82256.52503787 -81860.04224462
entropy T*S EENTRO = 0.01747264
eigenvalues EBANDS = -5213.97240688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04206416 eV
energy without entropy = -845.05953679 energy(sigma->0) = -845.04788837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) :-0.3115683E-02 (-0.1671336E-03)
number of electron 560.0000085 magnetization
augmentation part 41.6965242 magnetization
Broyden mixing:
rms(total) = 0.24324E-01 rms(broyden)= 0.24313E-01
rms(prec ) = 0.25442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4861
4.4578 2.5483 2.5483 0.9995 0.9488 0.9488 1.1742 1.1742 1.0463 1.0463
0.9358 0.9358 0.5555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78134.43359890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83967447
PAW double counting = 82313.19264364 -81916.71399684
entropy T*S EENTRO = 0.01515204
eigenvalues EBANDS = -5209.92239447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04517984 eV
energy without entropy = -845.06033188 energy(sigma->0) = -845.05023052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.8199469E-03 (-0.4045290E-04)
number of electron 560.0000085 magnetization
augmentation part 41.6970837 magnetization
Broyden mixing:
rms(total) = 0.23243E-01 rms(broyden)= 0.23239E-01
rms(prec ) = 0.24270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4780
4.5004 2.5812 2.5812 1.0302 1.0393 1.0393 1.1592 1.1592 1.0485 1.0485
0.9304 0.9304 0.8221 0.8221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78133.72843698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83392633
PAW double counting = 82302.19350748 -81905.71349808
entropy T*S EENTRO = 0.01390705
eigenvalues EBANDS = -5210.62274582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04599979 eV
energy without entropy = -845.05990684 energy(sigma->0) = -845.05063547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) :-0.8367315E-03 (-0.3653088E-04)
number of electron 560.0000085 magnetization
augmentation part 41.6968916 magnetization
Broyden mixing:
rms(total) = 0.24755E-01 rms(broyden)= 0.24754E-01
rms(prec ) = 0.25893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4007
4.5982 2.5888 2.5888 1.0106 0.9870 0.9870 1.1558 1.1558 1.0552 1.0552
0.9238 0.9238 0.8051 0.8051 0.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78133.15308030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83314915
PAW double counting = 82302.08514810 -81905.60542959
entropy T*S EENTRO = 0.01297016
eigenvalues EBANDS = -5211.19693425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04683652 eV
energy without entropy = -845.05980668 energy(sigma->0) = -845.05115990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.2253272E-04 (-0.2560352E-04)
number of electron 560.0000085 magnetization
augmentation part 41.6969783 magnetization
Broyden mixing:
rms(total) = 0.26808E-01 rms(broyden)= 0.26808E-01
rms(prec ) = 0.27943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3180
4.6157 2.5940 2.5940 1.0152 0.9967 0.9967 1.1699 1.1699 1.0600 1.0600
0.9179 0.9179 0.8194 0.8194 0.2521 0.0886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78133.26338369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83337357
PAW double counting = 82302.37163065 -81905.89193403
entropy T*S EENTRO = 0.01305320
eigenvalues EBANDS = -5211.08689391
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04681398 eV
energy without entropy = -845.05986719 energy(sigma->0) = -845.05116505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) :-0.4630320E-03 (-0.1587258E-05)
number of electron 560.0000085 magnetization
augmentation part 41.6969793 magnetization
Broyden mixing:
rms(total) = 0.27428E-01 rms(broyden)= 0.27428E-01
rms(prec ) = 0.28563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
5.8412 2.7753 2.5442 1.0400 1.6605 1.3917 0.9555 0.9555 1.1070 1.1070
0.9999 0.9999 0.8763 0.8763 0.6397 0.6515 0.6515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78133.16311343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83085858
PAW double counting = 82302.22533105 -81905.74572211
entropy T*S EENTRO = 0.01280156
eigenvalues EBANDS = -5211.18477289
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04727702 eV
energy without entropy = -845.06007857 energy(sigma->0) = -845.05154420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) :-0.3160980E-02 (-0.2283058E-03)
number of electron 560.0000085 magnetization
augmentation part 41.6984401 magnetization
Broyden mixing:
rms(total) = 0.40789E-01 rms(broyden)= 0.40787E-01
rms(prec ) = 0.42309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
5.9195 2.8264 2.5096 1.0399 1.8503 0.9648 0.9648 1.1346 1.1346 1.1377
0.9809 0.9809 0.8750 0.8750 0.7091 0.5829 0.5829 0.2988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78133.17617685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81355812
PAW double counting = 82307.87798106 -81911.39595922
entropy T*S EENTRO = 0.01198859
eigenvalues EBANDS = -5211.15916992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05043800 eV
energy without entropy = -845.06242659 energy(sigma->0) = -845.05443419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2792034E-04 (-0.7540609E-04)
number of electron 560.0000085 magnetization
augmentation part 41.6983629 magnetization
Broyden mixing:
rms(total) = 0.43061E-01 rms(broyden)= 0.43060E-01
rms(prec ) = 0.44653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3334
5.9144 2.8273 2.5099 1.0398 1.8576 0.9648 0.9648 1.1334 1.1334 1.1369
0.9789 0.9789 0.8812 0.8699 0.7087 0.5843 0.5843 0.2423 0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78133.14707274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81357972
PAW double counting = 82306.40120900 -81909.91917573
entropy T*S EENTRO = 0.01198869
eigenvalues EBANDS = -5211.18833507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05046592 eV
energy without entropy = -845.06245461 energy(sigma->0) = -845.05446215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2841
total energy-change (2. order) :-0.2255536E-03 (-0.3709932E-05)
number of electron 560.0000085 magnetization
augmentation part 41.6984742 magnetization
Broyden mixing:
rms(total) = 0.45189E-01 rms(broyden)= 0.45188E-01
rms(prec ) = 0.46805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
5.8448 2.8350 2.5081 1.0384 1.8098 0.7552 0.9567 0.9567 1.1406 1.1406
1.1351 0.9665 0.9665 0.8857 0.8857 0.6890 0.6632 0.6632 0.2133 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78133.31017112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81279882
PAW double counting = 82309.90677915 -81913.42525831
entropy T*S EENTRO = 0.01199551
eigenvalues EBANDS = -5211.02417574
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05069147 eV
energy without entropy = -845.06268698 energy(sigma->0) = -845.05468997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.5151825E-04 (-0.2635720E-06)
number of electron 560.0000085 magnetization
augmentation part 41.6984424 magnetization
Broyden mixing:
rms(total) = 0.44820E-01 rms(broyden)= 0.44820E-01
rms(prec ) = 0.46433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
5.8433 2.8529 2.4867 1.0401 1.7938 0.7919 0.7919 0.9517 0.9517 1.1505
1.1505 1.1582 0.9491 0.9491 0.9428 0.8536 0.6710 0.6226 0.6226 0.3715
0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78133.30730135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81300635
PAW double counting = 82309.29071782 -81912.80905607
entropy T*S EENTRO = 0.01199894
eigenvalues EBANDS = -5211.02734586
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05063995 eV
energy without entropy = -845.06263889 energy(sigma->0) = -845.05463960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.8438386E-03 (-0.3182539E-04)
number of electron 560.0000085 magnetization
augmentation part 41.6987005 magnetization
Broyden mixing:
rms(total) = 0.52408E-01 rms(broyden)= 0.52408E-01
rms(prec ) = 0.54130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3568
5.8094 2.8419 2.4881 1.0414 1.4309 1.4309 1.9949 0.9132 0.9132 0.9389
0.9389 1.1421 1.1421 1.1073 0.9516 0.9516 0.8929 0.8929 0.7415 0.5547
0.5547 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78133.62867277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81112200
PAW double counting = 82322.52985492 -81926.05035102
entropy T*S EENTRO = 0.01198893
eigenvalues EBANDS = -5210.70276606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05148379 eV
energy without entropy = -845.06347272 energy(sigma->0) = -845.05548010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5269485E-02 (-0.5286846E-03)
number of electron 560.0000085 magnetization
augmentation part 41.7005730 magnetization
Broyden mixing:
rms(total) = 0.81359E-01 rms(broyden)= 0.81357E-01
rms(prec ) = 0.83841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3435
5.7239 2.7809 2.5235 1.8733 1.8733 1.0415 1.7962 0.9092 0.9092 0.9392
0.9392 1.2367 1.1350 1.1350 0.9649 0.9649 0.8770 0.8770 0.7085 0.5302
0.5302 0.4522 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78133.21017020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79971425
PAW double counting = 82372.75878390 -81976.28684324
entropy T*S EENTRO = 0.01173212
eigenvalues EBANDS = -5211.10731032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05675328 eV
energy without entropy = -845.06848540 energy(sigma->0) = -845.06066398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3469135E-02 (-0.3154737E-03)
number of electron 560.0000085 magnetization
augmentation part 41.7005786 magnetization
Broyden mixing:
rms(total) = 0.10030E+00 rms(broyden)= 0.10030E+00
rms(prec ) = 0.10326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3454
5.7345 2.2314 2.2314 2.7165 2.6027 1.0416 1.5479 1.5479 0.8901 0.8901
0.9496 0.9496 1.0911 1.0911 0.9591 0.9591 0.8948 0.8948 0.5927 0.5927
0.6834 0.5096 0.5096 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78132.99592828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79717628
PAW double counting = 82404.21233498 -82007.74557494
entropy T*S EENTRO = 0.01167040
eigenvalues EBANDS = -5211.31724107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.06022241 eV
energy without entropy = -845.07189281 energy(sigma->0) = -845.06411254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3470203E-02 (-0.1268127E-03)
number of electron 560.0000085 magnetization
augmentation part 41.7018156 magnetization
Broyden mixing:
rms(total) = 0.11487E+00 rms(broyden)= 0.11487E+00
rms(prec ) = 0.11820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3092
5.8841 2.7265 2.5846 1.8913 1.8913 1.0412 0.7725 0.9177 0.9177 1.5388
1.5388 0.9523 0.9523 1.0986 1.0986 0.9733 0.9733 0.8834 0.8834 0.6254
0.6254 0.6868 0.5468 0.5468 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78133.06396800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79036918
PAW double counting = 82433.86871157 -82037.40478272
entropy T*S EENTRO = 0.01164524
eigenvalues EBANDS = -5211.24300812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.06369261 eV
energy without entropy = -845.07533786 energy(sigma->0) = -845.06757436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) : 0.1636123E-02 (-0.2290485E-04)
number of electron 560.0000085 magnetization
augmentation part 41.7013211 magnetization
Broyden mixing:
rms(total) = 0.10983E+00 rms(broyden)= 0.10983E+00
rms(prec ) = 0.11300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
5.9701 2.7479 2.5861 1.6668 1.0420 1.6893 1.6893 1.5725 1.5725 0.9240
0.9240 0.9601 0.9601 1.0910 1.0910 0.9697 0.9697 0.8942 0.8942 0.6570
0.6570 0.6817 0.5201 0.5201 0.4112 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78133.19163019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79181411
PAW double counting = 82421.12587239 -82024.66045163
entropy T*S EENTRO = 0.01166117
eigenvalues EBANDS = -5211.11666255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.06205649 eV
energy without entropy = -845.07371766 energy(sigma->0) = -845.06594355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3162313E-02 (-0.1149701E-03)
number of electron 560.0000085 magnetization
augmentation part 41.7009666 magnetization
Broyden mixing:
rms(total) = 0.96785E-01 rms(broyden)= 0.96784E-01
rms(prec ) = 0.99568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4381
6.2011 4.9729 2.7617 2.6319 1.0418 2.1468 2.1468 0.9245 0.9245 1.2721
1.2721 0.8392 0.8392 0.8357 0.8357 1.0886 1.0886 0.9510 0.9510 0.6347
0.6347 0.8603 0.7520 0.7520 0.7066 0.5848 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78133.57574518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79280674
PAW double counting = 82394.91189424 -81998.44326749
entropy T*S EENTRO = 0.01172117
eigenvalues EBANDS = -5210.73364388
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05889418 eV
energy without entropy = -845.07061535 energy(sigma->0) = -845.06280123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.6917223E-02 (-0.9383443E-03)
number of electron 560.0000085 magnetization
augmentation part 41.6992758 magnetization
Broyden mixing:
rms(total) = 0.57209E-01 rms(broyden)= 0.57203E-01
rms(prec ) = 0.58921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
6.4508 6.2010 2.8434 2.5470 2.5470 2.5873 1.0418 0.9244 0.9244 0.8888
0.8888 1.2027 1.2027 0.8440 0.8440 1.0774 1.0774 0.7176 0.7176 0.9376
0.9376 0.8384 0.7989 0.7165 0.6341 0.6341 0.5828 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78134.23213951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80016327
PAW double counting = 82313.89738630 -81917.42268864
entropy T*S EENTRO = 0.01217941
eigenvalues EBANDS = -5210.08421801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05197695 eV
energy without entropy = -845.06415636 energy(sigma->0) = -845.05603676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1886247E-02 (-0.4644379E-03)
number of electron 560.0000085 magnetization
augmentation part 41.6989487 magnetization
Broyden mixing:
rms(total) = 0.33140E-01 rms(broyden)= 0.33137E-01
rms(prec ) = 0.34388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
7.8503 6.5381 2.8695 2.5875 2.4155 2.4155 1.0418 0.9248 0.9248 0.9278
0.9278 1.2397 1.2397 0.8720 0.8720 1.0793 1.0793 0.8622 0.8622 0.8722
0.8714 0.8714 0.6947 0.6947 0.6272 0.6272 0.5530 0.5530 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78134.67222570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80485595
PAW double counting = 82273.55036064 -81877.07522300
entropy T*S EENTRO = 0.01277173
eigenvalues EBANDS = -5209.64797054
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05009071 eV
energy without entropy = -845.06286244 energy(sigma->0) = -845.05434795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.1288915E-02 (-0.2056348E-03)
number of electron 560.0000085 magnetization
augmentation part 41.6982985 magnetization
Broyden mixing:
rms(total) = 0.16527E-01 rms(broyden)= 0.16521E-01
rms(prec ) = 0.17540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5536
8.5295 6.7086 2.8150 2.8150 2.8633 2.4893 1.0418 0.9258 0.9258 0.9399
0.9399 1.1814 1.1814 0.9648 0.9648 1.0989 1.0989 0.7586 0.7586 0.8659
0.8659 0.7303 0.7303 0.8393 0.7952 0.7467 0.7467 0.5546 0.5546 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78135.21410259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80737966
PAW double counting = 82234.67204829 -81838.19526044
entropy T*S EENTRO = 0.01390118
eigenvalues EBANDS = -5209.11010811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04880179 eV
energy without entropy = -845.06270297 energy(sigma->0) = -845.05343552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.3570928E-03 (-0.6323919E-04)
number of electron 560.0000085 magnetization
augmentation part 41.6985830 magnetization
Broyden mixing:
rms(total) = 0.13642E-01 rms(broyden)= 0.13638E-01
rms(prec ) = 0.14741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5545
9.0714 6.8897 2.8225 2.8225 2.8520 2.5071 1.0418 0.9264 0.9264 1.0988
1.0988 0.9275 0.9275 1.1777 1.1777 1.1065 1.1065 0.7709 0.7709 0.9332
0.9332 0.8679 0.8104 0.8104 0.7032 0.7032 0.6236 0.5560 0.5560 0.4906
0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78136.26717208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80924116
PAW double counting = 82225.60096191 -81829.12697655
entropy T*S EENTRO = 0.01524797
eigenvalues EBANDS = -5208.05708733
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04844470 eV
energy without entropy = -845.06369267 energy(sigma->0) = -845.05352736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.3270100E-03 (-0.4902262E-04)
number of electron 560.0000085 magnetization
augmentation part 41.6984716 magnetization
Broyden mixing:
rms(total) = 0.12183E-01 rms(broyden)= 0.12176E-01
rms(prec ) = 0.13488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
9.2774 6.8925 2.8645 2.7607 2.7607 2.5097 1.0418 0.9267 0.9267 1.1293
1.1293 0.9266 0.9266 1.1706 1.1706 1.1139 1.1139 0.7762 0.7762 0.9435
0.9435 0.8644 0.8143 0.8143 0.6896 0.6896 0.6027 0.5387 0.5387 0.5075
0.1781 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78136.90455086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80962191
PAW double counting = 82216.37155467 -81819.89865689
entropy T*S EENTRO = 0.01659586
eigenvalues EBANDS = -5207.42002261
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04811769 eV
energy without entropy = -845.06471355 energy(sigma->0) = -845.05364964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7311555E-04 (-0.1214716E-04)
number of electron 560.0000085 magnetization
augmentation part 41.6985173 magnetization
Broyden mixing:
rms(total) = 0.12329E-01 rms(broyden)= 0.12328E-01
rms(prec ) = 0.13680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4803
9.0008 6.9051 2.8351 2.8351 2.8207 2.5196 1.0418 0.9265 0.9265 1.1193
1.1193 0.9211 0.9211 0.3111 1.1595 1.1595 1.1122 1.1122 0.7747 0.7747
0.9409 0.9409 0.7087 0.7087 0.8446 0.8096 0.8096 0.5483 0.5483 0.6059
0.5309 0.1781 0.3807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78137.05918119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81005684
PAW double counting = 82215.53931198 -81819.06646444
entropy T*S EENTRO = 0.01689360
eigenvalues EBANDS = -5207.26600159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04804457 eV
energy without entropy = -845.06493817 energy(sigma->0) = -845.05367577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.2475757E-03 (-0.6570289E-05)
number of electron 560.0000085 magnetization
augmentation part 41.6985490 magnetization
Broyden mixing:
rms(total) = 0.12034E-01 rms(broyden)= 0.12033E-01
rms(prec ) = 0.13213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4625
8.5447 6.9034 2.9616 2.9616 2.7324 2.5617 1.0418 0.9071 0.9265 0.9265
1.1590 1.1590 0.9170 0.9170 1.1568 1.1568 1.1037 1.1037 0.7745 0.7745
0.9201 0.9201 0.7066 0.7066 0.8480 0.8480 0.7691 0.6644 0.5205 0.5205
0.5250 0.5250 0.1781 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78136.69707501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80914017
PAW double counting = 82222.50918912 -81826.03668465
entropy T*S EENTRO = 0.01592235
eigenvalues EBANDS = -5207.62612435
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04829215 eV
energy without entropy = -845.06421450 energy(sigma->0) = -845.05359960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4372120E-03 (-0.4833502E-04)
number of electron 560.0000085 magnetization
augmentation part 41.6989359 magnetization
Broyden mixing:
rms(total) = 0.15597E-01 rms(broyden)= 0.15593E-01
rms(prec ) = 0.16663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
7.8957 7.2114 1.9054 2.8577 2.8577 2.4360 2.4360 1.0418 0.9265 0.9265
1.2236 1.2236 1.3676 1.3676 0.9205 0.9205 1.0954 1.0954 0.9607 0.9607
0.7863 0.7863 0.8651 0.8651 0.6723 0.6723 0.7787 0.6512 0.6512 0.5685
0.5685 0.5483 0.5483 0.1781 0.4154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78136.23289550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80723348
PAW double counting = 82235.70012432 -81839.22803317
entropy T*S EENTRO = 0.01473888
eigenvalues EBANDS = -5208.08723759
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04872936 eV
energy without entropy = -845.06346824 energy(sigma->0) = -845.05364232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.9482402E-04 (-0.1054538E-04)
number of electron 560.0000085 magnetization
augmentation part 41.6987281 magnetization
Broyden mixing:
rms(total) = 0.12118E-01 rms(broyden)= 0.12116E-01
rms(prec ) = 0.13145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
7.2128 4.9680 4.4917 3.3600 3.0212 2.6209 2.6209 1.0418 1.5006 1.5006
0.9265 0.9265 0.9206 0.9206 1.1331 1.1331 1.0725 1.0725 0.8203 0.8203
0.7372 0.7372 0.8101 0.8101 0.8647 0.8647 0.8297 0.7151 0.7151 0.7183
0.5999 0.5999 0.5209 0.5209 0.1781 0.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78135.42312896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80591039
PAW double counting = 82226.36339323 -81829.89015129
entropy T*S EENTRO = 0.01399154
eigenvalues EBANDS = -5208.89617932
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04882419 eV
energy without entropy = -845.06281573 energy(sigma->0) = -845.05348803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 4524
total energy-change (2. order) :-0.5926658E-03 (-0.4579186E-04)
number of electron 560.0000085 magnetization
augmentation part 41.6985937 magnetization
Broyden mixing:
rms(total) = 0.12404E-01 rms(broyden)= 0.12399E-01
rms(prec ) = 0.13579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
7.2137 5.0576 4.4029 3.3587 3.0225 2.6195 2.6195 1.0418 1.4998 1.4998
0.9265 0.9265 0.9206 0.9206 1.1336 1.1336 1.0724 1.0724 0.8202 0.8202
0.7371 0.7371 0.8113 0.8113 0.8655 0.8655 0.8303 0.7140 0.7140 0.7173
0.0066 0.6001 0.6001 0.5212 0.5212 0.1781 0.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78133.62471878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80328405
PAW double counting = 82228.44469686 -81831.97000024
entropy T*S EENTRO = 0.01260327
eigenvalues EBANDS = -5210.69262223
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04941685 eV
energy without entropy = -845.06202012 energy(sigma->0) = -845.05361794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3164290E-04 (-0.3092714E-04)
number of electron 560.0000085 magnetization
augmentation part 41.6987814 magnetization
Broyden mixing:
rms(total) = 0.13991E-01 rms(broyden)= 0.13991E-01
rms(prec ) = 0.15215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
7.1910 4.7758 4.7758 3.5985 2.8460 2.6330 2.6330 1.0418 1.5136 1.5136
0.9265 0.9265 0.9190 0.9190 1.1342 1.1342 1.0714 1.0714 0.8224 0.8224
0.7346 0.7346 0.7846 0.7846 0.8494 0.8494 0.7267 0.7267 0.0608 0.7783
0.7436 0.6066 0.6066 0.5174 0.5174 0.1713 0.1781 0.4042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78133.69691367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80329629
PAW double counting = 82228.18700018 -81831.71244008
entropy T*S EENTRO = 0.01264267
eigenvalues EBANDS = -5210.62037410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04944849 eV
energy without entropy = -845.06209116 energy(sigma->0) = -845.05366272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.6815625E-04 (-0.6597574E-06)
number of electron 560.0000085 magnetization
augmentation part 41.6987901 magnetization
Broyden mixing:
rms(total) = 0.14459E-01 rms(broyden)= 0.14459E-01
rms(prec ) = 0.15689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3799
7.1878 4.8827 4.8827 3.6014 2.8909 2.6273 2.6273 1.0418 1.5118 1.5118
0.9265 0.9265 0.9188 0.9188 1.1333 1.1333 1.0709 1.0709 0.8256 0.8256
0.7276 0.7276 0.8594 0.8594 0.7840 0.7840 0.8042 0.7199 0.7199 0.1013
0.7284 0.3316 0.3316 0.5979 0.5979 0.5223 0.5223 0.1781 0.4023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78133.59284181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80292947
PAW double counting = 82230.21730562 -81833.74244580
entropy T*S EENTRO = 0.01258027
eigenvalues EBANDS = -5210.72438463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04951665 eV
energy without entropy = -845.06209692 energy(sigma->0) = -845.05371007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) :-0.6335053E-04 (-0.1299671E-05)
number of electron 560.0000085 magnetization
augmentation part 41.6988136 magnetization
Broyden mixing:
rms(total) = 0.14989E-01 rms(broyden)= 0.14989E-01
rms(prec ) = 0.16252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3605
7.1752 4.9461 4.9461 3.5782 2.8772 2.6398 2.6398 1.0418 1.4918 1.4918
0.9265 0.9265 0.9203 0.9203 1.1380 1.1380 1.0706 1.0706 0.8188 0.8188
0.7287 0.7287 0.4273 0.4273 0.8043 0.8043 0.8604 0.8604 0.7077 0.7077
0.7472 0.7472 0.1110 0.6104 0.6104 0.5204 0.5204 0.1781 0.3348 0.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78133.46505343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80283939
PAW double counting = 82231.29582834 -81834.82067838
entropy T*S EENTRO = 0.01251187
eigenvalues EBANDS = -5210.85236801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04958000 eV
energy without entropy = -845.06209187 energy(sigma->0) = -845.05375062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.7986528E-06 (-0.4237277E-06)
number of electron 560.0000085 magnetization
augmentation part 41.6988136 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.26016923
-Hartree energ DENC = -78133.45591573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80283966
PAW double counting = 82231.15645177 -81834.68128042
entropy T*S EENTRO = 0.01250942
eigenvalues EBANDS = -5210.86152572
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04958080 eV
energy without entropy = -845.06209022 energy(sigma->0) = -845.05375061
--------------------------------------------------------------------------------------------------------
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 -90.1928 2 -90.2368 3 -90.0251 4 -89.9936 5 -89.9381
6 -90.2114 7 -90.2155 8 -90.0930 9 -90.1863 10 -89.9052
11 -89.9719 12 -90.2752 13 -90.2010 14 -90.1227 15 -90.3337
16 -90.2171 17 -90.9768 18 -90.0086 19 -90.2222 20 -90.1820
21 -90.2524 22 -90.1306 23 -90.1178 24 -90.3266 25 -89.9923
26 -90.4097 27 -90.1795 28 -91.0391 29 -90.5965 30 -90.3179
31 -90.5077 32 -75.5049 33 -76.1699 34 -76.1154 35 -75.8236
36 -76.5202 37 -75.9921 38 -76.1115 39 -75.6845 40 -76.0765
41 -76.0743 42 -76.0836 43 -75.5581 44 -76.1060 45 -76.0899
46 -76.1129 47 -76.4733 48 -75.5308 49 -75.8905 50 -76.0716
51 -75.9608 52 -76.5016 53 -76.0969 54 -76.1246 55 -75.9978
56 -76.0678 57 -76.1508 58 -76.0669 59 -76.1863 60 -76.0455
61 -76.0090 62 -76.2947 63 -75.5374 64 -76.3544 65 -76.0992
66 -76.6920 67 -76.5699 68 -76.2903 69 -76.0800 70 -76.3990
71 -76.0847 72 -76.2073 73 -76.0692 74 -76.3405 75 -76.1771
76 -76.4854 77 -76.2018 78 -76.0429 79 -75.5622 80 -75.9742
81 -76.0628 82 -76.3233 83 -76.5662 84 -76.1057 85 -76.1211
86 -76.7170 87 -76.0657 88 -76.3620 89 -76.0552 90 -76.2674
91 -76.0948 92 -75.8171 93 -76.1113 94 -76.0380 95 -76.0682
96 -76.2148 97 -76.0587 98 -76.1568 99 -75.8539 100 -75.4118
101 -75.7997 102 -38.9952 103 -40.7427 104 -39.0339 105 -40.7165
106 -39.0095 107 -40.7837 108 -39.0423 109 -40.7825 110 -40.2001
111 -40.0907 112 -40.3994 113 -40.0041 114 -39.9321 115 -39.8160
116 -39.6325 117 -39.3387
E-fermi : -1.8035 XC(G=0): -6.1405 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1809 2.00000
2 -21.7653 2.00000
3 -21.6056 2.00000
4 -21.5659 2.00000
5 -21.4950 2.00000
6 -21.4210 2.00000
7 -21.4135 2.00000
8 -21.3854 2.00000
9 -21.3814 2.00000
10 -21.3750 2.00000
11 -21.3728 2.00000
12 -21.2915 2.00000
13 -21.1829 2.00000
14 -21.1672 2.00000
15 -21.0396 2.00000
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24 -20.7052 2.00000
25 -20.5668 2.00000
26 -20.4771 2.00000
27 -20.4513 2.00000
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29 -20.3869 2.00000
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32 -20.3434 2.00000
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34 -20.1837 2.00000
35 -20.1738 2.00000
36 -20.1500 2.00000
37 -20.1004 2.00000
38 -20.0746 2.00000
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41 -19.9760 2.00000
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45 -19.8642 2.00000
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50 -19.8004 2.00000
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52 -19.7807 2.00000
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55 -19.7449 2.00000
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90 -9.6531 2.00000
91 -9.5892 2.00000
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93 -9.2790 2.00000
94 -8.9830 2.00000
95 -8.9693 2.00000
96 -8.8871 2.00000
97 -8.8682 2.00000
98 -8.7970 2.00000
99 -8.7487 2.00000
100 -8.6679 2.00000
101 -8.6532 2.00000
102 -8.5975 2.00000
103 -8.5386 2.00000
104 -8.3231 2.00000
105 -8.2750 2.00000
106 -8.2470 2.00000
107 -8.1309 2.00000
108 -8.0901 2.00000
109 -8.0864 2.00000
110 -8.0620 2.00000
111 -8.0485 2.00000
112 -8.0329 2.00000
113 -7.9819 2.00000
114 -7.9509 2.00000
115 -7.9121 2.00000
116 -7.9075 2.00000
117 -7.8920 2.00000
118 -7.8573 2.00000
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150 -5.4786 2.00000
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165 -5.1431 2.00000
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168 -5.0293 2.00000
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186 -4.6146 2.00000
187 -4.5957 2.00000
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191 -4.5067 2.00000
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193 -4.4663 2.00000
194 -4.4174 2.00000
195 -4.4043 2.00000
196 -4.3833 2.00000
197 -4.3785 2.00000
198 -4.3368 2.00000
199 -4.2928 2.00000
200 -4.2703 2.00000
201 -4.2432 2.00000
202 -4.2329 2.00000
203 -4.2029 2.00000
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210 -4.0765 2.00000
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216 -3.9096 2.00000
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219 -3.8486 2.00000
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233 -3.5251 2.00000
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236 -3.4652 2.00000
237 -3.4528 2.00000
238 -3.4434 2.00000
239 -3.4014 2.00000
240 -3.3831 2.00000
241 -3.3618 2.00000
242 -3.3497 2.00000
243 -3.3191 2.00000
244 -3.2818 2.00000
245 -3.2622 2.00000
246 -3.2473 2.00000
247 -3.2259 2.00000
248 -3.2106 2.00000
249 -3.1915 2.00000
250 -3.1659 2.00000
251 -3.1359 2.00000
252 -3.1286 2.00000
253 -3.0986 2.00000
254 -3.0748 2.00000
255 -3.0674 2.00000
256 -3.0456 2.00000
257 -3.0288 2.00000
258 -3.0233 2.00000
259 -2.9991 2.00000
260 -2.9766 2.00000
261 -2.9572 2.00000
262 -2.9446 2.00000
263 -2.9196 2.00000
264 -2.9019 2.00000
265 -2.8279 2.00000
266 -2.8016 2.00000
267 -2.7972 2.00000
268 -2.7669 2.00000
269 -2.7559 2.00000
270 -2.7077 2.00000
271 -2.6831 2.00000
272 -2.6342 2.00000
273 -2.6102 2.00000
274 -2.5923 2.00000
275 -2.5338 2.00000
276 -2.4949 2.00001
277 -2.4780 2.00002
278 -2.4658 2.00003
279 -2.2875 2.00329
280 -1.9719 1.99994
281 2.6971 -0.00000
282 3.0716 -0.00000
283 3.6308 0.00000
284 3.9949 0.00000
285 4.3410 0.00000
286 4.3697 0.00000
287 4.4789 0.00000
288 4.5911 0.00000
289 4.6630 0.00000
290 4.7759 0.00000
291 4.9961 0.00000
292 5.0338 0.00000
293 5.0669 0.00000
294 5.1256 0.00000
295 5.2498 0.00000
296 5.2714 0.00000
297 5.3622 0.00000
298 5.3901 0.00000
299 5.4688 0.00000
300 5.5322 0.00000
301 5.5614 0.00000
302 5.6916 0.00000
303 5.7732 0.00000
304 5.8669 0.00000
305 5.8813 0.00000
306 5.9111 0.00000
307 5.9762 0.00000
308 6.0586 0.00000
309 6.0796 0.00000
310 6.1611 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57642.37621 57523.00502-69021.30958 -31.39957 360.03989 -91.84895
Hartree 67691.00889 67309.99827-56859.38387 19.16876 395.24845 -52.02454
E(xc) -2610.69346 -2609.29785 -2610.18330 0.69896 -0.14293 -0.25179
Local ************************117985.52315 31.48309 -772.95309 114.38916
n-local -802.38753 -795.47367 -782.69676 -10.13491 -3.96485 0.31269
augment 336.38017 332.15895 329.73129 0.04175 1.47037 1.80612
Kinetic 10541.02553 10475.25900 10430.74250 -0.04628 22.22191 25.14412
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.2826056 -23.8190426 -43.9793710 9.8117997 1.9197392 -2.4731863
in kB -13.8881354 -17.1554662 -31.6757742 7.0668667 1.3826761 -1.7812917
external PRESSURE = -20.9064586 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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-.273E+02 -.178E+02 -.176E+03 0.295E+02 0.184E+02 0.179E+03 -.365E+01 0.169E+00 -.536E+01 -.190E-02 -.107E-01 -.368E-01
0.492E+02 -.603E+02 -.113E+03 -.515E+02 0.629E+02 0.108E+03 0.215E+01 -.166E+01 0.445E+01 0.227E-01 -.175E-01 0.398E-01
-----------------------------------------------------------------------------------------------
-.114E+03 -.785E+02 0.642E+02 0.853E-13 0.313E-12 -.995E-13 0.114E+03 0.785E+02 -.653E+02 0.170E+00 0.701E-01 0.116E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.005693 0.087822 0.176277
3.61639 1.20186 7.19583 -0.064108 -0.049979 0.021347
2.95583 0.86237 14.26349 -0.026264 -0.046098 0.107833
0.95336 3.86737 3.50655 -0.009477 -0.030329 0.062973
0.88511 3.71588 10.83686 0.075038 0.457704 -0.332595
3.39957 3.60760 5.35624 -0.009865 0.009765 0.006170
3.35358 3.39587 12.58685 -0.103120 -0.196461 -0.133839
1.23036 6.14443 8.94875 -0.101577 -0.200837 0.292383
3.67381 6.07690 7.18436 -0.020476 0.001952 0.128721
3.21539 5.77185 14.47199 0.226035 -0.114587 0.267095
1.08088 8.72505 3.43409 0.000234 -0.005162 0.048887
0.83505 8.52989 10.86021 0.307084 -0.150287 0.023592
3.47900 8.48857 5.35309 -0.010991 -0.032775 0.014841
3.34741 8.17233 12.63109 0.016684 0.012429 0.015041
6.06295 1.68164 9.06016 0.023279 -0.040084 -0.110750
8.44711 0.95776 7.22042 0.075949 -0.016490 -0.014238
7.91334 1.19052 14.45547 0.022553 0.062135 0.031209
5.78885 3.58967 3.47989 0.044345 -0.033100 0.076277
5.82152 4.13223 10.79981 -0.239974 0.816186 -0.096671
8.22723 3.38064 5.37634 0.024669 0.041354 0.003510
8.14904 3.44171 12.55788 -0.188117 0.013319 0.024676
6.13485 6.60862 9.02305 -0.060659 -0.059070 0.200312
8.50944 5.88563 7.14719 0.061524 0.033958 0.107048
7.92727 6.39267 15.26453 0.242995 0.015915 -0.016388
5.86005 8.46696 3.45793 0.044922 0.002638 0.093967
5.72428 9.00627 10.85230 0.388615 -0.658952 0.699320
8.32562 8.27961 5.30484 0.004186 0.007200 -0.016766
8.17574 8.33534 12.76851 -0.055185 0.067977 0.015302
9.40245 3.77793 15.24594 -0.102554 -0.075665 0.083383
5.27603 2.16044 15.25041 -0.067091 -0.076362 -0.089449
5.54674 5.02179 16.54118 -0.151069 0.212458 0.575901
0.67119 0.16173 2.42132 -0.010329 -0.011622 -0.015522
0.76780 0.29346 10.27278 -0.113358 0.015444 -0.101621
2.91128 2.35946 6.28834 0.002439 0.030389 -0.010029
2.94579 1.82994 12.94082 0.009409 -0.023366 0.053357
1.47831 2.63152 2.52086 0.010968 0.028887 -0.020881
1.49556 2.70844 9.72226 -0.035020 -0.168116 -0.120291
4.04844 4.78404 6.27610 0.020341 -0.094028 -0.050760
3.48912 4.27328 13.95872 -0.049276 -0.429271 -0.347386
4.50654 3.02370 4.31286 0.048007 -0.019957 -0.033311
4.34341 3.66693 11.26079 -0.465000 -0.626126 1.310664
2.14386 4.25717 4.55451 -0.059444 0.024216 -0.024537
1.91160 3.96157 12.04044 -0.036458 0.036797 -0.099287
2.57870 0.69806 8.34730 0.043279 -0.003312 -0.062796
1.46722 0.69923 14.92654 0.181117 0.027609 -0.054564
0.11021 1.42344 7.87481 -0.055769 0.020701 -0.069516
8.73114 2.24991 15.42438 0.005045 0.062986 -0.008593
0.46855 5.08377 2.57039 -0.005483 -0.000900 -0.009421
0.66453 5.14960 10.10374 -0.248647 0.164100 -0.462596
2.97805 7.24526 6.28421 -0.016832 0.069959 -0.050784
3.69394 6.70590 13.22380 0.167333 0.226882 -0.247356
1.58928 7.44464 2.49881 0.009093 -0.014060 -0.016771
1.37728 7.59736 9.65529 -0.029107 0.095328 -0.012925
4.08337 9.68223 6.28579 0.019291 -0.052078 -0.023831
3.65095 9.19571 13.85233 -0.031470 0.173609 0.096095
4.61780 7.90053 4.34818 0.033838 0.003112 -0.017722
4.25961 8.49336 11.33067 0.217758 -0.008496 -0.183517
2.24916 9.12422 4.50229 -0.042669 0.025652 -0.017363
1.79918 8.42282 12.17220 0.047138 -0.103427 -0.005041
2.67365 5.63953 8.39714 0.071124 0.024238 -0.105088
0.25361 6.27231 7.66067 -0.028962 0.058228 -0.110175
8.98565 5.25242 15.90555 0.121373 -0.187757 0.022299
5.41072 9.63904 2.44869 0.004745 -0.010841 -0.025283
5.58200 0.79556 10.34351 0.083328 -0.041224 0.197175
7.93904 1.91280 6.00913 -0.029991 0.046357 -0.005807
7.64039 1.95453 13.02579 -0.025749 -0.002751 0.023985
6.31234 2.32119 2.53686 -0.016033 0.014042 -0.019288
6.39338 3.17739 9.61049 0.079086 -0.076610 0.141731
8.53974 4.34863 6.64330 -0.014400 -0.107161 -0.077898
8.96662 4.18003 13.72715 0.067998 0.037406 -0.015157
9.47558 3.22251 4.35528 0.073533 -0.024910 -0.042974
9.19630 3.19497 11.41241 1.215102 -0.316129 -1.870515
6.95325 3.96298 4.55802 -0.066103 0.017316 -0.029724
6.85679 4.25149 12.05354 0.036373 -0.028325 -0.028249
7.36775 0.96360 8.43014 -0.067141 0.020370 0.031236
6.48588 0.99598 15.26425 0.208247 0.090840 0.074929
4.92637 1.82554 7.91693 0.046297 0.009373 0.036509
3.84579 1.44866 15.51878 -0.369003 -0.143782 -0.074874
5.37401 4.77851 2.47698 -0.009658 0.011401 -0.048574
5.70209 5.65574 10.26315 -0.186097 0.087862 -0.378680
8.02405 6.79255 5.89061 -0.034174 0.059217 -0.039486
8.12764 6.99467 13.72973 0.017574 0.083560 -0.170584
6.35244 7.18407 2.51896 0.010535 0.005661 -0.023013
6.29235 8.10836 9.62738 -0.003822 0.094068 -0.101026
8.64195 9.21814 6.59683 0.007388 -0.049710 -0.027250
8.63460 9.53633 13.90787 -0.169123 0.067162 0.093375
9.57290 8.14634 4.28435 0.083249 -0.023513 -0.030220
9.10077 8.08767 11.38626 -0.752965 0.320638 1.747554
7.05564 8.87635 4.48975 -0.081692 0.044146 -0.048572
6.73393 8.84034 12.16539 0.008730 -0.036708 -0.026650
7.53745 6.07474 8.42896 -0.000780 -0.014745 -0.052103
6.48489 5.68258 15.35704 0.110265 0.037168 -0.373582
5.04257 6.65376 7.83014 -0.020866 0.016759 -0.090752
4.11994 5.78893 15.86481 -0.402627 0.215874 -0.212513
5.37697 3.41963 16.24187 -0.065698 -0.461637 -0.072770
5.27600 2.62019 13.66848 -0.055195 0.205074 -0.255842
8.07768 7.58631 16.36719 0.157922 0.226224 0.242492
1.18162 3.56621 15.76732 -0.011725 0.000114 -0.007621
1.69467 6.29425 14.72299 0.012061 0.109353 0.268590
6.52433 4.87478 17.90451 -0.097278 0.243991 0.171373
4.30569 5.99992 18.08763 1.580711 -1.878156 2.367943
0.97890 1.10553 2.51757 0.002624 -0.015088 -0.005016
1.91994 2.91559 1.70414 0.006298 -0.015644 0.007731
0.90863 5.97807 2.57133 0.007336 0.004386 0.000410
2.02044 7.69333 1.66475 -0.001968 -0.011229 0.024215
5.74587 0.83143 2.53578 0.004861 -0.011542 -0.019741
6.68857 2.58671 1.68167 0.003126 -0.011164 0.011387
5.74850 5.70069 2.54215 0.014170 0.013769 0.000739
6.74205 7.43679 1.66582 0.009065 -0.017027 0.020493
5.98730 2.21779 13.12430 0.004484 -0.046043 0.023277
0.78655 0.14082 14.50117 0.008962 0.015118 -0.005765
7.49134 8.35339 16.28038 -0.037145 0.095845 0.002646
1.44852 2.62213 15.80292 -0.037100 0.070560 -0.020231
1.15279 5.98197 15.47029 0.109630 -0.026288 0.072683
7.45438 5.14997 17.91756 0.030786 0.086603 -0.323283
4.89566 6.02633 18.94121 -1.446008 0.733754 -2.643937
3.96818 6.30165 17.15631 -0.135147 0.884017 0.140406
-----------------------------------------------------------------------------------
total drift: 0.074915 0.031453 0.029192
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.0495807996 eV
energy without entropy= -845.0620902165 energy(sigma->0) = -845.05375061
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.629 0.979 0.496 2.104
4 0.627 0.982 0.503 2.113
5 0.623 0.993 0.527 2.143
6 0.619 0.975 0.509 2.103
7 0.605 0.923 0.469 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.979 0.502 2.106
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.624 0.988 0.518 2.129
15 0.619 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.944 0.468 2.031
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.988 0.526 2.134
23 0.621 0.988 0.524 2.133
24 0.622 0.955 0.479 2.056
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.600 0.892 0.432 1.924
29 0.623 0.954 0.472 2.048
30 0.625 0.976 0.498 2.100
31 0.595 0.881 0.434 1.910
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.980 0.006 4.223
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 1.237 3.006 0.006 4.249
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.969 0.010 4.217
46 1.230 3.005 0.005 4.240
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.239
50 1.235 2.988 0.006 4.228
51 1.236 2.993 0.006 4.235
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.237
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 2.993 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.949 0.006 4.195
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.240
70 1.241 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.024 0.006 4.262
73 1.232 2.996 0.005 4.233
74 1.238 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.948 0.007 4.196
77 1.231 3.005 0.005 4.241
78 1.243 2.974 0.007 4.224
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 2.970 0.004 4.203
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.234 2.945 0.005 4.183
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.202
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.239 2.991 0.006 4.236
93 1.231 3.007 0.005 4.243
94 1.235 2.970 0.005 4.210
95 1.229 3.001 0.005 4.235
96 1.244 2.988 0.010 4.243
97 1.243 2.961 0.011 4.215
98 1.245 2.956 0.011 4.212
99 1.242 2.965 0.010 4.217
100 1.241 2.947 0.010 4.198
101 1.225 2.944 0.007 4.177
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 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.159
116 0.127 0.004 0.000 0.132
117 0.121 0.006 0.000 0.128
--------------------------------------------------
tot 108.01 239.25 16.06 363.32
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1089.456
User time (sec): 847.300
System time (sec): 242.157
Elapsed time (sec): 1090.464
Maximum memory used (kb): 960420.
Average memory used (kb): N/A
Minor page faults: 399118
Major page faults: 0
Voluntary context switches: 32901