./iterations/neb0_image05_iter40_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 08:58:31
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 1.62 45 1.63 35 1.63 78 1.63
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 0.343 0.347 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.591 0.617- 39 1.61 99 1.63 51 1.64 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 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.657 0.652- 92 1.61 97 1.64 82 1.66 62 1.68
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.964 0.387 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.540 0.221 0.650- 95 1.60 78 1.62 96 1.65 76 1.67
31 0.567 0.516 0.706- 95 1.66 100 1.68 92 1.69 94 1.73 101 2.12
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 0.553- 3 1.63 7 1.65
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.358 0.436 0.595- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
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 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.381 0.689 0.564- 14 1.62 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
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 0.863 0.519- 14 1.63 12 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 0.538 0.679- 29 1.66 24 1.68
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.784 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 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.58 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.105 0.652- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.62 3 1.63
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 0.885 0.979 0.594- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
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 0.667 0.585 0.655- 24 1.61 31 1.69
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.424 0.592 0.677- 10 1.66 31 1.73
95 0.549 0.350 0.693- 30 1.60 31 1.66
96 0.541 0.270 0.583- 110 0.98 30 1.65
97 0.830 0.780 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.177 0.647 0.630- 114 0.97 10 1.63
100 0.666 0.506 0.765- 115 0.97 31 1.68
101 0.444 0.598 0.773- 116 0.99 117 1.09 31 2.12
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 0.227 0.560- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.119 0.614 0.661- 99 0.97
115 0.762 0.530 0.763- 100 0.97
116 0.501 0.628 0.806- 101 0.99
117 0.409 0.650 0.734- 101 1.09
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
0.303261320 0.088611470 0.608918690
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343204520 0.346696660 0.536573930
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.331572090 0.590510160 0.617398810
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343766230 0.839183900 0.539274890
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811730120 0.122926400 0.617194360
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835868050 0.353301710 0.536094470
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815488400 0.656853150 0.651604470
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838855740 0.855738330 0.545098580
0.964379260 0.387240680 0.650873320
0.540064540 0.221355330 0.650284880
0.567173070 0.515601880 0.706448660
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302208170 0.187530700 0.552615920
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357852090 0.436136370 0.595117510
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.196131200 0.406775070 0.513654480
0.264636230 0.071637870 0.356300840
0.151195220 0.071668340 0.636909940
0.011309780 0.146078830 0.336132900
0.895878720 0.231310320 0.658450940
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381044280 0.689052980 0.564499310
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374531090 0.944424890 0.591415550
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184950660 0.863317650 0.519493050
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.921688750 0.537795820 0.679027290
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783937700 0.200680360 0.556105360
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920582330 0.429221150 0.585898070
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703781620 0.436346890 0.514403790
0.756106810 0.098888730 0.359836870
0.666212870 0.104830320 0.652045170
0.505562790 0.187344010 0.337930610
0.393134670 0.148260640 0.662347300
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834237990 0.718189440 0.585787360
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.884703190 0.979115730 0.594003490
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691147070 0.906985240 0.519225360
0.773522520 0.623413830 0.359786520
0.666531440 0.584811300 0.654891040
0.517488120 0.682834440 0.334225970
0.424276000 0.592304760 0.676617940
0.549251110 0.349545470 0.693067040
0.541077490 0.270174960 0.582830180
0.829813460 0.779608840 0.699196950
0.121070280 0.366217600 0.673018870
0.176595600 0.646939480 0.629847570
0.666398460 0.505758850 0.764881170
0.444014950 0.597919430 0.772706250
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
0.614230600 0.227037230 0.560339650
0.080818580 0.014683700 0.619003410
0.768840320 0.857822190 0.694915180
0.148475880 0.269461240 0.674435250
0.119158350 0.613509430 0.660925680
0.762317690 0.530021370 0.762677260
0.500645450 0.627531740 0.805591770
0.409379660 0.650419940 0.734424300
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
0.30326132 0.08861147 0.60891869
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34320452 0.34669666 0.53657393
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33157209 0.59051016 0.61739881
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34376623 0.83918390 0.53927489
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81173012 0.12292640 0.61719436
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83586805 0.35330171 0.53609447
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81548840 0.65685315 0.65160447
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83885574 0.85573833 0.54509858
0.96437926 0.38724068 0.65087332
0.54006454 0.22135533 0.65028488
0.56717307 0.51560188 0.70644866
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30220817 0.18753070 0.55261592
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35785209 0.43613637 0.59511751
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19613120 0.40677507 0.51365448
0.26463623 0.07163787 0.35630084
0.15119522 0.07166834 0.63690994
0.01130978 0.14607883 0.33613290
0.89587872 0.23131032 0.65845094
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38104428 0.68905298 0.56449931
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37453109 0.94442489 0.59141555
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18495066 0.86331765 0.51949305
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92168875 0.53779582 0.67902729
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78393770 0.20068036 0.55610536
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92058233 0.42922115 0.58589807
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70378162 0.43634689 0.51440379
0.75610681 0.09888873 0.35983687
0.66621287 0.10483032 0.65204517
0.50556279 0.18734401 0.33793061
0.39313467 0.14826064 0.66234730
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83423799 0.71818944 0.58578736
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88470319 0.97911573 0.59400349
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69114707 0.90698524 0.51922536
0.77352252 0.62341383 0.35978652
0.66653144 0.58481130 0.65489104
0.51748812 0.68283444 0.33422597
0.42427600 0.59230476 0.67661794
0.54925111 0.34954547 0.69306704
0.54107749 0.27017496 0.58283018
0.82981346 0.77960884 0.69919695
0.12107028 0.36621760 0.67301887
0.17659560 0.64693948 0.62984757
0.66639846 0.50575885 0.76488117
0.44401495 0.59791943 0.77270625
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
0.61423060 0.22703723 0.56033965
0.08081858 0.01468370 0.61900341
0.76884032 0.85782219 0.69491518
0.14847588 0.26946124 0.67443525
0.11915835 0.61350943 0.66092568
0.76231769 0.53002137 0.76267726
0.50064545 0.62753174 0.80559177
0.40937966 0.65041994 0.73442430
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95507535 0.86345852 14.26555222
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34429467 3.37832320 12.57068233
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23094455 5.75411996 14.46422175
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34976815 8.17727646 12.63395955
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.90975804 1.19783418 14.45943196
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14496576 3.44268492 12.55944969
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94637993 6.40058729 15.26558101
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17407876 8.33858812 12.77039510
9.39722011 3.77339710 15.24845186
5.26256170 2.15695717 15.23466608
5.52671589 5.02418971 16.55045314
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94481312 1.82735915 12.94650894
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48702528 4.24985235 13.94222259
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.91116517 3.96374645 12.03373279
2.57870011 0.69806233 8.34730206
1.47329461 0.69835924 14.92132226
0.11020612 1.42343886 7.87481402
8.72972893 2.25396178 15.42597792
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.71301740 6.71435273 13.22490919
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64955079 9.20277834 13.85549425
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80221842 8.41244344 12.17051694
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98123012 5.24045456 15.90803406
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63893981 1.95549365 13.02825842
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97044881 4.18246824 13.72623250
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85787332 4.25190373 12.05128738
7.36774671 0.96360343 8.43014304
6.49179139 1.02150018 15.27590559
4.92636561 1.82553998 7.91693019
3.83083003 1.44469912 15.51726059
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12908193 6.99826772 13.72363882
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.62083099 9.54081699 13.91612368
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73475822 8.83795441 12.16424558
7.53745096 6.07474385 8.42896346
6.49489564 5.69858845 15.34257772
5.04256984 6.65375729 7.83013907
4.13428111 5.77160712 15.85158858
5.35207858 3.40608291 16.23695283
5.27243221 2.63267127 13.65435895
8.08596789 7.59675801 16.38056240
1.17974755 3.56854148 15.76727072
1.72080404 6.30398531 14.75586732
6.49359984 4.92827608 17.91939129
4.32662376 5.82631826 18.10271476
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
5.98525952 2.21232342 13.12745801
0.78752211 0.14308267 14.50181381
7.49182611 8.35889392 16.28025046
1.44679649 2.62571655 15.80045322
1.16111709 5.97823221 15.48395533
7.42826751 5.16469784 17.86775879
4.87844947 6.11487008 18.87314620
3.98912641 6.33790003 17.20585748
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4240434E+04 (-0.2386138E+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 = 46155.80806010
-Hartree energ DENC = -76263.72228577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30886692
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00391349
eigenvalues EBANDS = -1925.02420165
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.43426950 eV
energy without entropy = 4240.43035602 energy(sigma->0) = 4240.43296501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4665453E+04 (-0.4570054E+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 = 46155.80806010
-Hartree energ DENC = -76263.72228577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30886692
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01342676
eigenvalues EBANDS = -6590.48682506
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.01884064 eV
energy without entropy = -425.03226740 energy(sigma->0) = -425.02331623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5167304E+03 (-0.5144387E+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 = 46155.80806010
-Hartree energ DENC = -76263.72228577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30886692
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162701
eigenvalues EBANDS = -7107.21539855
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.74921388 eV
energy without entropy = -941.76084089 energy(sigma->0) = -941.75308955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1241182E+02 (-0.1236485E+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 = 46155.80806010
-Hartree energ DENC = -76263.72228577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30886692
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162217
eigenvalues EBANDS = -7119.62721686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.16103703 eV
energy without entropy = -954.17265920 energy(sigma->0) = -954.16491108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4092001E+00 (-0.4086554E+00)
number of electron 560.0000088 magnetization
augmentation part 51.9022267 magnetization
Broyden mixing:
rms(total) = 0.81165E+01 rms(broyden)= 0.81109E+01
rms(prec ) = 0.84285E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -76263.72228577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30886692
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162102
eigenvalues EBANDS = -7120.03641584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.57023715 eV
energy without entropy = -954.58185818 energy(sigma->0) = -954.57411083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1080534E+03 (-0.4699730E+02)
number of electron 560.0000077 magnetization
augmentation part 42.2658591 magnetization
Broyden mixing:
rms(total) = 0.37507E+01 rms(broyden)= 0.37484E+01
rms(prec ) = 0.37838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -77578.40228796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.07483959
PAW double counting = 45860.19991390 -45463.57323426
entropy T*S EENTRO = 0.01160354
eigenvalues EBANDS = -5757.35291465
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51684875 eV
energy without entropy = -846.52845228 energy(sigma->0) = -846.52071659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4773138E+00 (-0.1452476E+01)
number of electron 560.0000076 magnetization
augmentation part 41.5767891 magnetization
Broyden mixing:
rms(total) = 0.14561E+01 rms(broyden)= 0.14559E+01
rms(prec ) = 0.14846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.2775 1.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -77796.38342970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.18196348
PAW double counting = 65433.81728036 -65036.88827196
entropy T*S EENTRO = 0.01162322
eigenvalues EBANDS = -5550.30393143
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03953493 eV
energy without entropy = -846.05115815 energy(sigma->0) = -846.04340934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3598594E+00 (-0.9745928E-01)
number of electron 560.0000076 magnetization
augmentation part 41.7914600 magnetization
Broyden mixing:
rms(total) = 0.59395E+00 rms(broyden)= 0.59394E+00
rms(prec ) = 0.61207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5588
1.0862 1.0862 2.5040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -77902.84106153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.10230580
PAW double counting = 75377.14000365 -74980.25783554
entropy T*S EENTRO = 0.01198420
eigenvalues EBANDS = -5447.36030318
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67967550 eV
energy without entropy = -845.69165970 energy(sigma->0) = -845.68367023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7568853E-01 (-0.4286375E-01)
number of electron 560.0000076 magnetization
augmentation part 41.7147939 magnetization
Broyden mixing:
rms(total) = 0.86272E-01 rms(broyden)= 0.86226E-01
rms(prec ) = 0.99438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
2.5186 1.0358 1.0358 1.3977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78039.67576509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02607432
PAW double counting = 83223.60299057 -82827.28777428
entropy T*S EENTRO = 0.01236834
eigenvalues EBANDS = -5315.80711193
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60398697 eV
energy without entropy = -845.61635531 energy(sigma->0) = -845.60810975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5020450E-02 (-0.6944194E-02)
number of electron 560.0000076 magnetization
augmentation part 41.6749274 magnetization
Broyden mixing:
rms(total) = 0.57636E-01 rms(broyden)= 0.57605E-01
rms(prec ) = 0.68723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3931
2.5571 1.6726 1.0259 1.0259 0.6840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78067.51890857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56206151
PAW double counting = 82771.62972413 -82375.27290217
entropy T*S EENTRO = 0.01264693
eigenvalues EBANDS = -5288.53681945
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59896652 eV
energy without entropy = -845.61161345 energy(sigma->0) = -845.60318216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6662735E-02 (-0.7222758E-03)
number of electron 560.0000076 magnetization
augmentation part 41.6875056 magnetization
Broyden mixing:
rms(total) = 0.31774E-01 rms(broyden)= 0.31770E-01
rms(prec ) = 0.43934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
2.4953 2.2678 1.0306 1.0306 1.0161 1.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78083.01269191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69931344
PAW double counting = 82560.10021062 -82163.65729790
entropy T*S EENTRO = 0.01338321
eigenvalues EBANDS = -5273.26045234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59230378 eV
energy without entropy = -845.60568699 energy(sigma->0) = -845.59676485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6697097E-02 (-0.7290462E-03)
number of electron 560.0000077 magnetization
augmentation part 41.6880798 magnetization
Broyden mixing:
rms(total) = 0.13578E-01 rms(broyden)= 0.13551E-01
rms(prec ) = 0.25332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4945
2.8777 2.5063 1.1599 1.1599 0.9528 0.9023 0.9023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78106.06747144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85518256
PAW double counting = 82245.60802511 -81849.09649902
entropy T*S EENTRO = 0.01620442
eigenvalues EBANDS = -5250.42627941
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.58560669 eV
energy without entropy = -845.60181110 energy(sigma->0) = -845.59100816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.2091054E-02 (-0.6582966E-03)
number of electron 560.0000077 magnetization
augmentation part 41.6943186 magnetization
Broyden mixing:
rms(total) = 0.23153E-01 rms(broyden)= 0.23029E-01
rms(prec ) = 0.29928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3401
2.8952 2.5049 1.1610 1.1610 0.9453 0.9149 0.9149 0.2232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78124.56635839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94121168
PAW double counting = 82167.31288095 -81770.75458037
entropy T*S EENTRO = 0.02478172
eigenvalues EBANDS = -5232.06668233
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.58351563 eV
energy without entropy = -845.60829736 energy(sigma->0) = -845.59177621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2820934E-03 (-0.3373739E-03)
number of electron 560.0000077 magnetization
augmentation part 41.6942006 magnetization
Broyden mixing:
rms(total) = 0.21863E-01 rms(broyden)= 0.21861E-01
rms(prec ) = 0.28440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2391
2.9920 2.5183 1.1627 1.1627 0.8950 0.9503 0.9503 0.3454 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78124.05025266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94053849
PAW double counting = 82163.80106658 -81767.24212230
entropy T*S EENTRO = 0.02347971
eigenvalues EBANDS = -5232.58173863
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.58379773 eV
energy without entropy = -845.60727743 energy(sigma->0) = -845.59162430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.7764935E-04 (-0.3374439E-04)
number of electron 560.0000077 magnetization
augmentation part 41.6934210 magnetization
Broyden mixing:
rms(total) = 0.20471E-01 rms(broyden)= 0.20469E-01
rms(prec ) = 0.26578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3382
3.1990 2.5126 1.7150 1.0502 1.0502 1.0360 1.0360 0.5677 0.6715 0.5444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78125.79471536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95613455
PAW double counting = 82162.82148199 -81766.25589758
entropy T*S EENTRO = 0.02234765
eigenvalues EBANDS = -5230.85845771
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.58387538 eV
energy without entropy = -845.60622302 energy(sigma->0) = -845.59132459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.6459346E-02 (-0.1210335E-02)
number of electron 560.0000077 magnetization
augmentation part 41.6899751 magnetization
Broyden mixing:
rms(total) = 0.33943E-01 rms(broyden)= 0.33915E-01
rms(prec ) = 0.36164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
3.8501 2.5686 2.5686 0.6110 1.1043 1.1043 1.0742 1.0742 0.8222 0.8222
0.4850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78140.81882640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02087570
PAW double counting = 82384.61175481 -81988.00789740
entropy T*S EENTRO = 0.01742156
eigenvalues EBANDS = -5215.93889409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59033472 eV
energy without entropy = -845.60775628 energy(sigma->0) = -845.59614191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4963576E-02 (-0.2481132E-03)
number of electron 560.0000077 magnetization
augmentation part 41.6868547 magnetization
Broyden mixing:
rms(total) = 0.44242E-01 rms(broyden)= 0.44237E-01
rms(prec ) = 0.45866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
4.4892 2.6163 2.6163 0.6228 1.1250 1.1250 1.0878 1.0878 0.8182 0.8182
0.7975 0.4695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78148.75243996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05380097
PAW double counting = 82476.68978536 -82080.08018089
entropy T*S EENTRO = 0.01569635
eigenvalues EBANDS = -5208.04719123
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59529830 eV
energy without entropy = -845.61099465 energy(sigma->0) = -845.60053041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3759
total energy-change (2. order) :-0.2088445E-02 (-0.5619438E-04)
number of electron 560.0000077 magnetization
augmentation part 41.6863105 magnetization
Broyden mixing:
rms(total) = 0.45466E-01 rms(broyden)= 0.45464E-01
rms(prec ) = 0.47025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4444
4.4989 2.6031 2.6031 0.6275 1.1843 1.1843 1.1008 1.1008 0.8755 0.8755
0.8512 0.7842 0.4881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78149.86374002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05520635
PAW double counting = 82477.74739382 -82081.13457173
entropy T*S EENTRO = 0.01414566
eigenvalues EBANDS = -5206.94105191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59738674 eV
energy without entropy = -845.61153240 energy(sigma->0) = -845.60210196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) :-0.2032744E-02 (-0.5626674E-04)
number of electron 560.0000077 magnetization
augmentation part 41.6861647 magnetization
Broyden mixing:
rms(total) = 0.47642E-01 rms(broyden)= 0.47640E-01
rms(prec ) = 0.49326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4439
4.2739 2.5891 2.5891 0.6298 1.5164 1.5164 1.0145 1.0145 1.0923 1.0923
0.8972 0.7949 0.7160 0.4779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78149.18866355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05070221
PAW double counting = 82466.61899498 -82070.00373935
entropy T*S EENTRO = 0.01275893
eigenvalues EBANDS = -5207.61470379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59941949 eV
energy without entropy = -845.61217841 energy(sigma->0) = -845.60367246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) :-0.3014480E-02 (-0.1496039E-03)
number of electron 560.0000077 magnetization
augmentation part 41.6860550 magnetization
Broyden mixing:
rms(total) = 0.53545E-01 rms(broyden)= 0.53544E-01
rms(prec ) = 0.55723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
4.3412 1.6088 2.4640 2.4640 0.6318 1.8395 1.1155 1.1155 1.1287 1.1287
1.0304 1.0304 0.7861 0.7861 0.4802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78147.70484984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04635076
PAW double counting = 82466.34076072 -82069.72007366
entropy T*S EENTRO = 0.01189903
eigenvalues EBANDS = -5209.10175207
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60243397 eV
energy without entropy = -845.61433300 energy(sigma->0) = -845.60640031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.1632117E-02 (-0.9712083E-04)
number of electron 560.0000077 magnetization
augmentation part 41.6866308 magnetization
Broyden mixing:
rms(total) = 0.51200E-01 rms(broyden)= 0.51200E-01
rms(prec ) = 0.53164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3704
4.3372 1.5170 2.4958 2.4281 1.8699 0.6320 1.1152 1.1152 1.1163 1.1163
1.0243 1.0243 0.7894 0.7894 0.4802 0.0760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78148.62626623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04303699
PAW double counting = 82444.34459231 -82047.73094181
entropy T*S EENTRO = 0.01228648
eigenvalues EBANDS = -5208.16874069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60080185 eV
energy without entropy = -845.61308833 energy(sigma->0) = -845.60489734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4096785E-04 (-0.1904313E-04)
number of electron 560.0000077 magnetization
augmentation part 41.6865961 magnetization
Broyden mixing:
rms(total) = 0.50120E-01 rms(broyden)= 0.50120E-01
rms(prec ) = 0.52025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
4.4417 2.5452 2.5452 0.9333 0.6342 1.2678 1.2678 1.2872 1.0534 1.0534
1.0244 0.9993 0.8085 0.8085 0.4800 0.2343 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78148.61667504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04302654
PAW double counting = 82444.55408363 -82047.94035312
entropy T*S EENTRO = 0.01228107
eigenvalues EBANDS = -5208.17843698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60084282 eV
energy without entropy = -845.61312389 energy(sigma->0) = -845.60493651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) :-0.8565152E-03 (-0.1415015E-04)
number of electron 560.0000077 magnetization
augmentation part 41.6863608 magnetization
Broyden mixing:
rms(total) = 0.52997E-01 rms(broyden)= 0.52997E-01
rms(prec ) = 0.55065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
4.5852 1.9637 2.5863 2.5863 0.6313 1.7572 1.0398 1.0398 1.2463 1.2463
1.0375 1.0375 0.8830 0.7480 0.7480 0.4807 0.2780 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78148.32008067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04487210
PAW double counting = 82454.59578095 -82057.97934170
entropy T*S EENTRO = 0.01206849
eigenvalues EBANDS = -5208.48022960
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60169933 eV
energy without entropy = -845.61376782 energy(sigma->0) = -845.60572216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.1978771E-02 (-0.1285257E-03)
number of electron 560.0000077 magnetization
augmentation part 41.6868514 magnetization
Broyden mixing:
rms(total) = 0.44840E-01 rms(broyden)= 0.44840E-01
rms(prec ) = 0.46414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3929
4.7320 2.8914 2.7583 2.4951 0.6311 1.4606 1.4211 1.4211 1.0930 1.0930
1.0350 1.0350 0.8999 0.8999 0.7590 0.7590 0.4804 0.2999 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78149.68801039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04221840
PAW double counting = 82435.93692992 -82039.32905643
entropy T*S EENTRO = 0.01283496
eigenvalues EBANDS = -5207.09986811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59972056 eV
energy without entropy = -845.61255552 energy(sigma->0) = -845.60399888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) : 0.1511958E-02 (-0.3324041E-03)
number of electron 560.0000077 magnetization
augmentation part 41.6860267 magnetization
Broyden mixing:
rms(total) = 0.37389E-01 rms(broyden)= 0.37385E-01
rms(prec ) = 0.38451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3944
4.6945 3.5279 2.8156 2.4879 1.7144 1.7144 0.6311 1.1403 1.1403 1.1773
1.0400 1.0400 0.9033 0.9033 0.7292 0.7292 0.4801 0.4210 0.2989 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78150.90475352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04338036
PAW double counting = 82420.94028431 -82024.33982073
entropy T*S EENTRO = 0.01468063
eigenvalues EBANDS = -5205.87721075
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59820860 eV
energy without entropy = -845.61288923 energy(sigma->0) = -845.60310215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7249936E-03 (-0.2208150E-03)
number of electron 560.0000077 magnetization
augmentation part 41.6864102 magnetization
Broyden mixing:
rms(total) = 0.35239E-01 rms(broyden)= 0.35233E-01
rms(prec ) = 0.36246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3630
4.7561 3.8674 2.8062 2.5119 1.7285 1.7285 0.6311 1.1468 1.1468 1.1298
1.0454 1.0454 0.8905 0.8905 0.7348 0.7348 0.4804 0.2982 0.2982 0.3765
0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78151.60321452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04363523
PAW double counting = 82415.30485559 -82018.70705982
entropy T*S EENTRO = 0.01693276
eigenvalues EBANDS = -5205.17786394
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59748361 eV
energy without entropy = -845.61441637 energy(sigma->0) = -845.60312786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) : 0.8354870E-03 (-0.7604163E-04)
number of electron 560.0000077 magnetization
augmentation part 41.6864977 magnetization
Broyden mixing:
rms(total) = 0.37056E-01 rms(broyden)= 0.37044E-01
rms(prec ) = 0.38475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
4.7651 3.8932 2.8065 2.5119 1.7202 1.7202 0.6311 1.1483 1.1483 1.1300
1.0447 1.0447 0.8901 0.8901 0.7401 0.7311 0.4804 0.2981 0.2981 0.3618
0.3618 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78152.45660677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04450470
PAW double counting = 82409.68809688 -82013.09415228
entropy T*S EENTRO = 0.02022709
eigenvalues EBANDS = -5204.32394884
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59664812 eV
energy without entropy = -845.61687521 energy(sigma->0) = -845.60339049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.6510357E-04 (-0.3516415E-04)
number of electron 560.0000077 magnetization
augmentation part 41.6864946 magnetization
Broyden mixing:
rms(total) = 0.34347E-01 rms(broyden)= 0.34347E-01
rms(prec ) = 0.35637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
4.7928 4.0202 2.7941 2.5093 1.6806 1.6806 0.6311 1.1331 1.1331 1.1749
1.0385 1.0385 0.8962 0.8962 0.7388 0.7388 0.4804 0.5559 0.5559 0.4532
0.4135 0.2978 0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78152.17048120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04405128
PAW double counting = 82408.91618887 -82012.32227755
entropy T*S EENTRO = 0.01929413
eigenvalues EBANDS = -5204.60871986
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59671323 eV
energy without entropy = -845.61600736 energy(sigma->0) = -845.60314460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.1328896E-02 (-0.9006002E-04)
number of electron 560.0000077 magnetization
augmentation part 41.6876813 magnetization
Broyden mixing:
rms(total) = 0.35604E-01 rms(broyden)= 0.35563E-01
rms(prec ) = 0.38613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3007
4.0920 4.8960 2.8244 2.5199 0.9783 1.5384 1.5384 0.6310 1.1902 1.1902
1.1924 1.0251 1.0251 0.8648 0.8648 0.8435 0.6482 0.6482 0.6598 0.4808
0.4845 0.4845 0.2976 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78153.31058540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03715885
PAW double counting = 82370.14579151 -81973.56807385
entropy T*S EENTRO = 0.02577404
eigenvalues EBANDS = -5203.45068057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59538433 eV
energy without entropy = -845.62115837 energy(sigma->0) = -845.60397568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3894
total energy-change (2. order) : 0.2034109E-02 (-0.8866115E-04)
number of electron 560.0000078 magnetization
augmentation part 41.6878714 magnetization
Broyden mixing:
rms(total) = 0.39622E-01 rms(broyden)= 0.39577E-01
rms(prec ) = 0.44549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
5.0629 3.6174 2.8755 2.5046 1.5680 0.6310 1.4421 1.4421 1.3622 1.1434
1.1434 1.0224 1.0224 0.8512 0.8512 0.8356 0.6316 0.6316 0.6551 0.5584
0.5584 0.4807 0.4547 0.2976 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78154.61554988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03472129
PAW double counting = 82346.82281676 -81950.25641936
entropy T*S EENTRO = 0.03161832
eigenvalues EBANDS = -5202.13576845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59335022 eV
energy without entropy = -845.62496854 energy(sigma->0) = -845.60388966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) :-0.1424342E-03 (-0.3558314E-04)
number of electron 560.0000078 magnetization
augmentation part 41.6877803 magnetization
Broyden mixing:
rms(total) = 0.35309E-01 rms(broyden)= 0.35309E-01
rms(prec ) = 0.39886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
5.2975 3.2174 3.2174 2.9145 2.4755 1.7745 0.6310 1.2808 1.2808 1.1317
1.1317 0.7512 0.7512 1.0249 1.0249 0.8712 0.8712 0.8132 0.5907 0.5907
0.6508 0.4807 0.4971 0.4971 0.2976 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78154.73063213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03395895
PAW double counting = 82348.60678548 -81952.03925406
entropy T*S EENTRO = 0.02976667
eigenvalues EBANDS = -5202.01934866
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59349266 eV
energy without entropy = -845.62325932 energy(sigma->0) = -845.60341488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.3736318E-02 (-0.7031242E-03)
number of electron 560.0000077 magnetization
augmentation part 41.6880525 magnetization
Broyden mixing:
rms(total) = 0.25370E-01 rms(broyden)= 0.25178E-01
rms(prec ) = 0.26851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
5.3730 3.4047 3.4047 2.8661 2.4230 2.0302 0.6310 0.7321 0.7321 1.1213
1.1213 1.2337 1.2337 1.0424 1.0424 0.8611 0.8313 0.8313 0.6852 0.6852
0.5765 0.5765 0.4806 0.4975 0.4975 0.2976 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78153.73770673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03149273
PAW double counting = 82358.93273987 -81962.35990230
entropy T*S EENTRO = 0.01816097
eigenvalues EBANDS = -5203.00724460
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59722897 eV
energy without entropy = -845.61538994 energy(sigma->0) = -845.60328263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) :-0.3742730E-02 (-0.6956945E-03)
number of electron 560.0000077 magnetization
augmentation part 41.6878093 magnetization
Broyden mixing:
rms(total) = 0.37282E-01 rms(broyden)= 0.37242E-01
rms(prec ) = 0.39098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3099
5.3590 3.2046 3.2046 2.8247 2.4046 2.3084 0.6310 1.3330 1.3330 0.6949
0.6949 1.2004 1.2004 1.0049 1.0049 1.0297 1.0297 0.8836 0.7653 0.7653
0.6143 0.6143 0.4807 0.5243 0.4856 0.4856 0.2976 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78152.28298080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03017542
PAW double counting = 82355.50964495 -81958.93740956
entropy T*S EENTRO = 0.01355949
eigenvalues EBANDS = -5204.45919230
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60097170 eV
energy without entropy = -845.61453120 energy(sigma->0) = -845.60549154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.2109940E-03 (-0.1552051E-03)
number of electron 560.0000077 magnetization
augmentation part 41.6880829 magnetization
Broyden mixing:
rms(total) = 0.31956E-01 rms(broyden)= 0.31953E-01
rms(prec ) = 0.33638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3546
5.7069 2.9559 2.9559 3.2008 2.6636 2.3407 2.3407 0.6310 1.3666 1.3666
0.7310 0.7310 1.0675 1.0675 1.0695 1.0695 0.9178 0.9178 0.8993 0.8201
0.6014 0.6014 0.6188 0.6188 0.4806 0.4736 0.4736 0.2976 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78151.84660171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02622393
PAW double counting = 82336.62696380 -81940.06357321
entropy T*S EENTRO = 0.01347554
eigenvalues EBANDS = -5204.88248015
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60076071 eV
energy without entropy = -845.61423625 energy(sigma->0) = -845.60525256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.3224348E-03 (-0.1011807E-03)
number of electron 560.0000077 magnetization
augmentation part 41.6882066 magnetization
Broyden mixing:
rms(total) = 0.21524E-01 rms(broyden)= 0.21522E-01
rms(prec ) = 0.23065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4098
5.4644 5.4644 2.9488 2.9488 3.0291 2.4466 2.3187 0.6310 1.3186 1.3186
0.7369 0.7369 1.0701 1.0701 1.0108 1.0108 0.9556 0.9556 0.8336 0.8336
0.7063 0.7063 0.6076 0.6076 0.4807 0.5338 0.4765 0.4765 0.2976 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78151.28307027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02327156
PAW double counting = 82323.21853600 -81926.66330817
entropy T*S EENTRO = 0.01330535
eigenvalues EBANDS = -5205.43440384
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60043828 eV
energy without entropy = -845.61374362 energy(sigma->0) = -845.60487339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1623914E-03 (-0.5838645E-04)
number of electron 560.0000077 magnetization
augmentation part 41.6883767 magnetization
Broyden mixing:
rms(total) = 0.15006E-01 rms(broyden)= 0.15005E-01
rms(prec ) = 0.16597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3994
5.7845 5.7845 2.9015 2.9015 3.0021 2.5434 2.0491 0.6310 1.3468 1.3468
0.7368 0.7368 1.0883 1.0883 1.0075 1.0075 0.9460 0.9460 0.8060 0.8060
0.7559 0.7559 0.6085 0.6085 0.2976 0.2976 0.5738 0.5738 0.4806 0.4838
0.4838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78150.77930308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02066421
PAW double counting = 82306.99824205 -81910.45091845
entropy T*S EENTRO = 0.01333096
eigenvalues EBANDS = -5205.92752266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60027588 eV
energy without entropy = -845.61360685 energy(sigma->0) = -845.60471954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4101
total energy-change (2. order) :-0.5458994E-03 (-0.2174434E-04)
number of electron 560.0000077 magnetization
augmentation part 41.6884335 magnetization
Broyden mixing:
rms(total) = 0.17766E-01 rms(broyden)= 0.17766E-01
rms(prec ) = 0.19475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4020
5.6557 5.6557 2.8528 2.8528 2.8896 2.6195 2.1052 0.6310 1.2738 1.2738
1.3595 1.3595 0.7348 0.7348 1.0358 1.0358 1.0081 1.0081 0.9528 0.9528
0.8382 0.8382 0.6062 0.6062 0.2976 0.2976 0.6875 0.6875 0.5763 0.4807
0.4781 0.4781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78150.28518120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01975207
PAW double counting = 82308.01538131 -81911.46634275
entropy T*S EENTRO = 0.01276830
eigenvalues EBANDS = -5206.42243061
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60082178 eV
energy without entropy = -845.61359008 energy(sigma->0) = -845.60507788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3930
total energy-change (2. order) :-0.6792520E-03 (-0.4880813E-04)
number of electron 560.0000077 magnetization
augmentation part 41.6883047 magnetization
Broyden mixing:
rms(total) = 0.22135E-01 rms(broyden)= 0.22135E-01
rms(prec ) = 0.24064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4473
6.3765 6.3765 2.8227 2.8227 3.1591 2.6760 2.3805 1.5761 1.5761 0.6310
0.7342 0.7342 1.0393 1.0393 1.1218 1.1218 1.0175 1.0175 0.9628 0.9628
0.8425 0.8425 0.6072 0.6072 0.7520 0.7520 0.2976 0.2976 0.5879 0.5879
0.4806 0.4792 0.4792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78149.70812186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02074509
PAW double counting = 82317.62214099 -81921.06918568
entropy T*S EENTRO = 0.01233116
eigenvalues EBANDS = -5207.00464184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60150104 eV
energy without entropy = -845.61383220 energy(sigma->0) = -845.60561142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3732
total energy-change (2. order) :-0.6347577E-03 (-0.2029351E-04)
number of electron 560.0000077 magnetization
augmentation part 41.6880611 magnetization
Broyden mixing:
rms(total) = 0.24445E-01 rms(broyden)= 0.24444E-01
rms(prec ) = 0.26599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4447
7.0864 6.3367 2.7848 2.7848 3.2032 2.5643 2.4058 1.6536 1.6536 0.6310
0.7343 0.7343 1.0515 1.0515 1.1448 1.1448 0.8597 0.8597 1.0240 1.0240
0.9390 0.9390 0.2976 0.2976 0.6076 0.6076 0.7294 0.7294 0.4807 0.6032
0.6032 0.5935 0.4795 0.4795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78148.96693703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02133654
PAW double counting = 82324.44224782 -81927.88704811
entropy T*S EENTRO = 0.01205722
eigenvalues EBANDS = -5207.74902333
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60213579 eV
energy without entropy = -845.61419302 energy(sigma->0) = -845.60615487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.1040628E-02 (-0.6856073E-04)
number of electron 560.0000077 magnetization
augmentation part 41.6882051 magnetization
Broyden mixing:
rms(total) = 0.30443E-01 rms(broyden)= 0.30442E-01
rms(prec ) = 0.32931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4084
7.1713 6.1162 2.7737 2.7737 3.2166 2.5796 2.3837 1.7188 1.7188 0.6310
0.7343 0.7343 1.1493 1.1493 1.0526 1.0526 0.8744 0.8744 1.0198 1.0198
0.9542 0.9542 0.6072 0.6072 0.2976 0.2976 0.7162 0.7162 0.6102 0.6102
0.4807 0.5576 0.4789 0.4789 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78148.31957890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02140990
PAW double counting = 82330.58967284 -81934.03183467
entropy T*S EENTRO = 0.01186568
eigenvalues EBANDS = -5208.39994237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60317642 eV
energy without entropy = -845.61504210 energy(sigma->0) = -845.60713165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2198713E-03 (-0.2891502E-04)
number of electron 560.0000077 magnetization
augmentation part 41.6880374 magnetization
Broyden mixing:
rms(total) = 0.32754E-01 rms(broyden)= 0.32754E-01
rms(prec ) = 0.35250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
7.1138 6.0970 2.7680 2.7680 3.2444 2.5932 2.4020 1.7151 1.7151 0.6310
0.7344 0.7344 1.1443 1.1443 1.0451 1.0451 0.9006 0.9006 1.0173 1.0173
0.9519 0.9519 0.6073 0.6073 0.2976 0.2976 0.6980 0.6980 0.5984 0.5984
0.5635 0.4807 0.4786 0.4786 0.2034 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78148.23510121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02149110
PAW double counting = 82332.49435333 -81935.93573083
entropy T*S EENTRO = 0.01184371
eigenvalues EBANDS = -5208.48548348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60339629 eV
energy without entropy = -845.61524000 energy(sigma->0) = -845.60734420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.6801402E-04 (-0.7468608E-06)
number of electron 560.0000077 magnetization
augmentation part 41.6880445 magnetization
Broyden mixing:
rms(total) = 0.33129E-01 rms(broyden)= 0.33129E-01
rms(prec ) = 0.35646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3430
7.0868 6.1604 2.7693 2.7693 3.2537 2.5888 2.4081 1.7128 1.7128 0.6310
0.7344 0.7344 1.1424 1.1424 1.0441 1.0441 0.9029 0.9029 1.0195 1.0195
0.9489 0.9489 0.6071 0.6071 0.2976 0.2976 0.1275 0.6953 0.6953 0.5921
0.5921 0.5761 0.4807 0.4790 0.4790 0.2432 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78148.20869304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02158004
PAW double counting = 82333.23792842 -81936.67902811
entropy T*S EENTRO = 0.01183656
eigenvalues EBANDS = -5208.51231927
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60346431 eV
energy without entropy = -845.61530087 energy(sigma->0) = -845.60740983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.6349233E-05 (-0.2123717E-06)
number of electron 560.0000077 magnetization
augmentation part 41.6880445 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.80806010
-Hartree energ DENC = -78148.19589898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02161158
PAW double counting = 82333.19330509 -81936.63442262
entropy T*S EENTRO = 0.01183499
eigenvalues EBANDS = -5208.52513182
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60347066 eV
energy without entropy = -845.61530565 energy(sigma->0) = -845.60741565
--------------------------------------------------------------------------------------------------------
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 -90.1990 2 -90.2382 3 -89.9777 4 -89.9922 5 -89.9341
6 -90.2108 7 -90.1898 8 -90.0884 9 -90.1837 10 -89.9013
11 -89.9722 12 -90.2725 13 -90.2008 14 -90.1055 15 -90.3327
16 -90.2169 17 -90.9599 18 -90.0061 19 -90.2204 20 -90.1802
21 -90.2427 22 -90.1232 23 -90.1151 24 -90.2806 25 -89.9918
26 -90.4027 27 -90.1786 28 -91.0172 29 -90.5496 30 -90.2698
31 -90.3957 32 -75.5052 33 -76.1813 34 -76.1186 35 -75.9152
36 -76.5031 37 -76.0091 38 -76.1125 39 -75.6672 40 -76.0748
41 -76.0823 42 -76.0801 43 -75.6432 44 -76.1109 45 -76.1087
46 -76.1193 47 -76.4853 48 -75.5272 49 -75.8995 50 -76.0744
51 -75.9166 52 -76.4866 53 -76.0918 54 -76.1276 55 -76.0136
56 -76.0679 57 -76.1389 58 -76.0645 59 -76.1793 60 -76.0448
61 -76.0125 62 -76.2797 63 -75.5339 64 -76.3534 65 -76.1035
66 -76.6955 67 -76.5515 68 -76.2832 69 -76.0830 70 -76.3542
71 -76.0867 72 -76.1880 73 -76.0662 74 -76.3394 75 -76.1800
76 -76.4864 77 -76.2056 78 -76.0679 79 -75.5543 80 -75.9697
81 -76.0658 82 -76.3042 83 -76.5482 84 -76.0991 85 -76.1246
86 -76.7003 87 -76.0712 88 -76.3357 89 -76.0541 90 -76.2602
91 -76.0937 92 -75.5587 93 -76.1094 94 -75.9695 95 -75.8944
96 -76.2139 97 -76.0256 98 -76.1209 99 -75.7961 100 -75.2388
101 -76.2319 102 -38.9957 103 -40.7392 104 -39.0329 105 -40.7158
106 -39.0086 107 -40.7778 108 -39.0391 109 -40.7785 110 -40.2158
111 -40.1169 112 -40.3594 113 -39.9905 114 -39.8893 115 -39.7193
116 -40.0782 117 -39.0723
E-fermi : -1.7660 XC(G=0): -6.1322 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1859 2.00000
2 -21.7650 2.00000
3 -21.6086 2.00000
4 -21.5642 2.00000
5 -21.4777 2.00000
6 -21.4164 2.00000
7 -21.4052 2.00000
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10 -21.3754 2.00000
11 -21.3667 2.00000
12 -21.2833 2.00000
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20 -20.8673 2.00000
21 -20.8435 2.00000
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27 -20.4536 2.00000
28 -20.4224 2.00000
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31 -20.3697 2.00000
32 -20.3308 2.00000
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35 -20.1509 2.00000
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66 -19.6067 2.00000
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81 -10.3525 2.00000
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84 -10.0152 2.00000
85 -9.8702 2.00000
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90 -9.6520 2.00000
91 -9.5600 2.00000
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93 -9.2120 2.00000
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95 -8.9397 2.00000
96 -8.8714 2.00000
97 -8.8637 2.00000
98 -8.7893 2.00000
99 -8.7461 2.00000
100 -8.6651 2.00000
101 -8.6528 2.00000
102 -8.5919 2.00000
103 -8.5234 2.00000
104 -8.3205 2.00000
105 -8.2510 2.00000
106 -8.2146 2.00000
107 -8.1278 2.00000
108 -8.0898 2.00000
109 -8.0840 2.00000
110 -8.0510 2.00000
111 -8.0460 2.00000
112 -8.0212 2.00000
113 -7.9727 2.00000
114 -7.9492 2.00000
115 -7.9103 2.00000
116 -7.8908 2.00000
117 -7.8875 2.00000
118 -7.8440 2.00000
119 -7.8162 2.00000
120 -7.8041 2.00000
121 -7.7823 2.00000
122 -7.6906 2.00000
123 -7.6878 2.00000
124 -7.6643 2.00000
125 -7.6417 2.00000
126 -7.6233 2.00000
127 -7.5911 2.00000
128 -7.5576 2.00000
129 -7.5379 2.00000
130 -7.4863 2.00000
131 -7.4546 2.00000
132 -7.4379 2.00000
133 -7.4216 2.00000
134 -7.4131 2.00000
135 -7.2846 2.00000
136 -7.2777 2.00000
137 -7.2087 2.00000
138 -6.9679 2.00000
139 -6.8692 2.00000
140 -6.8181 2.00000
141 -6.6713 2.00000
142 -6.3487 2.00000
143 -5.9771 2.00000
144 -5.7977 2.00000
145 -5.7642 2.00000
146 -5.7174 2.00000
147 -5.6245 2.00000
148 -5.5488 2.00000
149 -5.5177 2.00000
150 -5.4814 2.00000
151 -5.4610 2.00000
152 -5.4538 2.00000
153 -5.4134 2.00000
154 -5.4083 2.00000
155 -5.3936 2.00000
156 -5.3548 2.00000
157 -5.3403 2.00000
158 -5.3005 2.00000
159 -5.2711 2.00000
160 -5.2297 2.00000
161 -5.2093 2.00000
162 -5.2087 2.00000
163 -5.1724 2.00000
164 -5.1702 2.00000
165 -5.1239 2.00000
166 -5.0729 2.00000
167 -5.0625 2.00000
168 -5.0280 2.00000
169 -4.9879 2.00000
170 -4.9585 2.00000
171 -4.9320 2.00000
172 -4.9101 2.00000
173 -4.8932 2.00000
174 -4.8719 2.00000
175 -4.8470 2.00000
176 -4.8318 2.00000
177 -4.7937 2.00000
178 -4.7677 2.00000
179 -4.7393 2.00000
180 -4.7266 2.00000
181 -4.7040 2.00000
182 -4.6902 2.00000
183 -4.6610 2.00000
184 -4.6491 2.00000
185 -4.6243 2.00000
186 -4.6119 2.00000
187 -4.5930 2.00000
188 -4.5806 2.00000
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190 -4.5265 2.00000
191 -4.5076 2.00000
192 -4.4923 2.00000
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194 -4.4438 2.00000
195 -4.3953 2.00000
196 -4.3776 2.00000
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198 -4.3552 2.00000
199 -4.2858 2.00000
200 -4.2653 2.00000
201 -4.2414 2.00000
202 -4.2326 2.00000
203 -4.2009 2.00000
204 -4.1947 2.00000
205 -4.1756 2.00000
206 -4.1655 2.00000
207 -4.1254 2.00000
208 -4.1235 2.00000
209 -4.0847 2.00000
210 -4.0828 2.00000
211 -4.0655 2.00000
212 -4.0456 2.00000
213 -3.9879 2.00000
214 -3.9446 2.00000
215 -3.9328 2.00000
216 -3.9189 2.00000
217 -3.9016 2.00000
218 -3.8580 2.00000
219 -3.8431 2.00000
220 -3.8190 2.00000
221 -3.7773 2.00000
222 -3.7579 2.00000
223 -3.7293 2.00000
224 -3.7203 2.00000
225 -3.6927 2.00000
226 -3.6792 2.00000
227 -3.6687 2.00000
228 -3.6487 2.00000
229 -3.6305 2.00000
230 -3.6140 2.00000
231 -3.5918 2.00000
232 -3.5682 2.00000
233 -3.5227 2.00000
234 -3.5075 2.00000
235 -3.4996 2.00000
236 -3.4703 2.00000
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238 -3.4496 2.00000
239 -3.4357 2.00000
240 -3.4020 2.00000
241 -3.3610 2.00000
242 -3.3528 2.00000
243 -3.3173 2.00000
244 -3.2716 2.00000
245 -3.2588 2.00000
246 -3.2454 2.00000
247 -3.2376 2.00000
248 -3.2206 2.00000
249 -3.1934 2.00000
250 -3.1737 2.00000
251 -3.1614 2.00000
252 -3.1222 2.00000
253 -3.1211 2.00000
254 -3.0678 2.00000
255 -3.0597 2.00000
256 -3.0448 2.00000
257 -3.0256 2.00000
258 -3.0135 2.00000
259 -3.0103 2.00000
260 -2.9805 2.00000
261 -2.9619 2.00000
262 -2.9478 2.00000
263 -2.9390 2.00000
264 -2.9060 2.00000
265 -2.8423 2.00000
266 -2.8111 2.00000
267 -2.7894 2.00000
268 -2.7596 2.00000
269 -2.7457 2.00000
270 -2.7026 2.00000
271 -2.6397 2.00000
272 -2.6157 2.00000
273 -2.5979 2.00000
274 -2.5923 2.00000
275 -2.5332 2.00000
276 -2.5063 2.00000
277 -2.4648 2.00001
278 -2.3837 2.00011
279 -2.3180 2.00067
280 -1.9350 2.00139
281 2.7207 -0.00000
282 3.0749 -0.00000
283 3.6449 0.00000
284 4.0283 0.00000
285 4.3447 0.00000
286 4.3713 0.00000
287 4.4968 0.00000
288 4.6595 0.00000
289 4.7343 0.00000
290 4.8884 0.00000
291 5.0079 0.00000
292 5.0699 0.00000
293 5.1326 0.00000
294 5.2284 0.00000
295 5.2666 0.00000
296 5.3345 0.00000
297 5.3775 0.00000
298 5.3943 0.00000
299 5.5296 0.00000
300 5.5770 0.00000
301 5.6187 0.00000
302 5.7248 0.00000
303 5.7885 0.00000
304 5.8891 0.00000
305 5.9240 0.00000
306 5.9330 0.00000
307 5.9977 0.00000
308 6.0564 0.00000
309 6.0946 0.00000
310 6.1813 0.00000
311 6.2050 0.00000
312 6.2305 0.00000
313 6.3160 0.00000
314 6.3517 0.00000
315 6.3839 0.00000
316 6.4168 0.00000
317 6.4474 0.00000
318 6.4978 0.00000
319 6.5012 0.00000
320 6.5373 0.00000
321 6.6005 0.00000
322 6.6208 0.00000
323 6.6281 0.00000
324 6.6711 0.00000
325 6.6826 0.00000
326 6.7118 0.00000
327 6.7591 0.00000
328 6.7704 0.00000
329 6.8396 0.00000
330 6.8455 0.00000
331 6.8720 0.00000
332 6.9134 0.00000
333 6.9291 0.00000
334 6.9478 0.00000
335 6.9916 0.00000
336 7.0135 0.00000
337 7.0606 0.00000
338 7.0678 0.00000
339 7.1044 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1672 2.00000
2 -21.7112 2.00000
3 -21.6708 2.00000
4 -21.5997 2.00000
5 -21.5167 2.00000
6 -21.4436 2.00000
7 -21.3911 2.00000
8 -21.3482 2.00000
9 -21.3256 2.00000
10 -21.2945 2.00000
11 -21.2809 2.00000
12 -21.2717 2.00000
13 -21.2597 2.00000
14 -21.2278 2.00000
15 -21.1754 2.00000
16 -21.1581 2.00000
17 -21.0104 2.00000
18 -20.9466 2.00000
19 -20.8508 2.00000
20 -20.8119 2.00000
21 -20.8017 2.00000
22 -20.7359 2.00000
23 -20.6489 2.00000
24 -20.6031 2.00000
25 -20.5876 2.00000
26 -20.5221 2.00000
27 -20.5076 2.00000
28 -20.4564 2.00000
29 -20.4193 2.00000
30 -20.3299 2.00000
31 -20.2674 2.00000
32 -20.2623 2.00000
33 -20.2284 2.00000
34 -20.2124 2.00000
35 -20.1886 2.00000
36 -20.1262 2.00000
37 -20.0884 2.00000
38 -20.0791 2.00000
39 -20.0174 2.00000
40 -19.9762 2.00000
41 -19.9683 2.00000
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43 -19.9171 2.00000
44 -19.8863 2.00000
45 -19.8657 2.00000
46 -19.8491 2.00000
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48 -19.8264 2.00000
49 -19.8041 2.00000
50 -19.7996 2.00000
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54 -19.7673 2.00000
55 -19.7539 2.00000
56 -19.7519 2.00000
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59 -19.7162 2.00000
60 -19.7081 2.00000
61 -19.7015 2.00000
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63 -19.6824 2.00000
64 -19.6251 2.00000
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100 -8.7710 2.00000
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128 -7.5657 2.00000
129 -7.5347 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 57658.42492 57491.63561-68994.44104 -25.62055 361.65351 -99.81042
Hartree 67710.15641 67283.17405-56830.84798 26.19885 390.91186 -55.03526
E(xc) -2610.91310 -2609.48073 -2610.53085 0.74984 -0.14654 -0.38126
Local ************************117924.62926 20.10071 -767.92242 124.05994
n-local -802.43355 -795.17977 -782.57301 -10.63496 -3.95820 1.09858
augment 336.28474 331.69796 329.83752 -0.07721 1.39469 1.86333
Kinetic 10543.95033 10471.13415 10435.67652 -2.21089 20.98198 27.59507
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1044517 -23.9911360 -44.6523885 8.5057857 2.9148677 -0.6100251
in kB -11.5990967 -17.2794151 -32.1605094 6.1262210 2.0994091 -0.4393655
external PRESSURE = -20.3463404 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.139E+02 -.884E-03 0.896E-02 -.657E-01
-.240E+02 0.455E+01 -.491E+03 0.258E+02 -.202E+02 0.481E+03 -.161E+01 0.157E+02 0.103E+02 -.373E-01 -.750E-02 0.160E+00
-.551E+02 0.821E+02 0.857E+03 0.508E+02 -.111E+03 -.840E+03 0.438E+01 0.289E+02 -.167E+02 -.114E-02 -.194E-01 -.666E-01
-.604E+02 -.364E+02 0.813E+02 0.755E+02 0.484E+02 -.942E+02 -.151E+02 -.119E+02 0.128E+02 0.380E-02 -.119E-02 -.369E-02
-.509E+02 0.348E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.103E-01 0.309E-02 -.691E-01
-.107E+03 0.593E+02 -.650E+03 0.125E+03 -.669E+02 0.658E+03 -.184E+02 0.760E+01 -.750E+01 -.388E-01 -.273E-01 0.131E+00
0.450E+01 0.491E+02 0.702E+03 -.456E+01 -.641E+02 -.706E+03 0.145E+00 0.150E+02 0.373E+01 0.165E-02 0.671E-02 -.759E-01
0.439E+02 0.629E+02 -.181E+03 -.578E+02 -.767E+02 0.165E+03 0.132E+02 0.141E+02 0.172E+02 -.373E-01 0.465E-02 0.415E-01
0.114E+01 -.921E+02 0.655E+03 -.330E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.405E+01 -.179E-02 -.129E-03 -.748E-01
0.246E+02 0.158E+02 -.388E+03 -.347E+02 -.935E+01 0.400E+03 0.100E+02 -.640E+01 -.122E+02 0.214E-01 -.215E-01 0.718E-01
-.363E+02 0.227E+02 0.128E+03 0.461E+02 -.301E+02 -.113E+03 -.973E+01 0.741E+01 -.145E+02 -.245E-01 0.165E-01 -.475E-01
0.292E+02 -.957E+02 -.632E+03 -.442E+02 0.932E+02 0.612E+03 0.148E+02 0.228E+01 0.196E+02 0.140E-02 -.718E-01 0.406E+00
-.231E+02 -.528E+02 0.302E+03 0.288E+02 0.659E+02 -.313E+03 -.567E+01 -.131E+02 0.112E+02 0.953E-02 0.303E-02 -.462E-01
0.965E+02 -.158E+03 -.802E+03 -.997E+02 0.166E+03 0.810E+03 0.256E+01 -.737E+01 -.888E+01 0.159E+00 -.619E-01 0.332E+00
0.173E+02 0.108E+03 -.933E+03 -.189E+02 -.112E+03 0.949E+03 0.160E+01 0.322E+01 -.161E+02 0.153E+00 0.164E+00 0.350E+00
-.245E+01 0.391E+01 -.485E+03 -.188E+02 0.199E+02 0.477E+03 0.211E+02 -.238E+02 0.767E+01 0.130E+00 0.394E-01 0.227E+00
-.889E+02 -.168E+03 -.947E+03 0.116E+03 0.161E+03 0.974E+03 -.267E+02 0.735E+01 -.273E+02 -.735E-01 -.123E+00 0.177E+00
-.886E+02 0.776E+01 -.924E+03 0.110E+03 0.233E+02 0.934E+03 -.218E+02 -.311E+02 -.104E+02 -.368E-01 0.344E-01 0.206E+00
0.965E+02 -.156E+03 -.718E+03 -.105E+03 0.181E+03 0.693E+03 0.904E+01 -.245E+02 0.240E+02 0.957E-03 -.306E-02 0.203E+00
-.956E+02 0.403E+02 -.922E+03 0.744E+02 -.528E+02 0.950E+03 0.216E+02 0.126E+02 -.273E+02 -.180E+00 0.463E-01 0.847E-01
0.155E+03 -.827E+02 -.854E+03 -.174E+03 0.580E+02 0.853E+03 0.178E+02 0.246E+02 0.481E+00 0.228E+00 -.195E+00 0.288E-01
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.686E+01 -.536E+00 0.165E-02 0.440E-02 -.119E-01
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.579E-02 -.443E-02 -.321E-03
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.128E-02 0.228E-02 -.123E-01
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.552E-02 -.455E-02 -.124E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.107E-02 0.227E-02 -.122E-01
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.511E-02 -.407E-02 -.316E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.629E-03 0.901E-03 -.126E-01
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.554E-02 -.493E-02 -.246E-04
-.328E+02 0.411E+02 -.281E+02 0.384E+02 -.445E+02 0.236E+02 -.565E+01 0.328E+01 0.442E+01 0.221E-01 -.367E-02 0.177E-01
0.464E+02 0.547E+02 -.961E+02 -.522E+02 -.593E+02 0.928E+02 0.583E+01 0.463E+01 0.330E+01 -.204E-01 -.146E-01 0.185E-01
0.469E+02 -.771E+02 -.145E+03 -.518E+02 0.838E+02 0.144E+03 0.498E+01 -.660E+01 0.611E+00 0.118E-03 -.200E-01 0.248E-01
-.237E+02 0.753E+02 -.161E+03 0.261E+02 -.830E+02 0.162E+03 -.239E+01 0.774E+01 -.390E+00 -.384E-02 0.830E-02 0.333E-01
0.362E+02 -.361E+01 -.194E+03 -.409E+02 0.947E+00 0.200E+03 0.489E+01 0.259E+01 -.609E+01 -.498E-02 -.141E-02 0.323E-01
-.935E+02 -.183E+02 -.148E+03 0.102E+03 0.204E+02 0.147E+03 -.819E+01 -.204E+01 0.176E+00 -.168E+00 -.380E-01 0.169E-01
-.288E+02 -.409E+02 -.179E+03 0.327E+02 0.432E+02 0.184E+03 -.436E+01 -.190E+01 -.620E+01 -.336E-02 -.534E-01 -.760E-01
0.458E+02 -.706E+02 -.116E+03 -.474E+02 0.727E+02 0.114E+03 0.182E+01 -.225E+01 0.381E+01 0.461E-01 -.507E-01 0.787E-01
-----------------------------------------------------------------------------------------------
-.119E+03 -.839E+02 0.761E+02 -.568E-13 -.284E-13 0.256E-11 0.118E+03 0.843E+02 -.791E+02 0.279E+00 -.362E+00 0.303E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.000379 0.082711 0.161101
3.61639 1.20186 7.19583 -0.060043 -0.049928 0.015547
2.95508 0.86346 14.26555 -0.137399 -0.135667 -0.017554
0.95336 3.86737 3.50655 -0.010913 -0.029066 0.062024
0.88511 3.71588 10.83686 -0.124113 0.456293 -0.475215
3.39957 3.60760 5.35624 -0.008299 0.011233 0.003877
3.34429 3.37832 12.57068 0.088948 0.110598 -0.020449
1.23036 6.14443 8.94875 -0.104202 -0.190553 0.301387
3.67381 6.07690 7.18436 -0.017769 0.003377 0.130395
3.23094 5.75412 14.46422 0.144194 0.035197 0.170393
1.08088 8.72505 3.43409 -0.001972 -0.004704 0.049953
0.83505 8.52989 10.86021 0.317715 -0.198724 0.049579
3.47900 8.48857 5.35309 -0.010353 -0.035782 0.015154
3.34977 8.17728 12.63396 0.078348 -0.096043 0.035927
6.06295 1.68164 9.06016 0.030399 -0.034255 -0.113044
8.44711 0.95776 7.22042 0.071018 -0.018140 -0.015799
7.90976 1.19783 14.45943 0.083075 0.044683 0.003842
5.78885 3.58967 3.47989 0.044434 -0.031252 0.073647
5.82152 4.13223 10.79981 -0.258666 0.823752 -0.105459
8.22723 3.38064 5.37634 0.024411 0.042005 0.002103
8.14497 3.44268 12.55945 0.052618 0.048219 0.009744
6.13485 6.60862 9.02305 -0.061395 -0.059083 0.210968
8.50944 5.88563 7.14719 0.060408 0.034354 0.110982
7.94638 6.40059 15.26558 -0.219347 -0.045116 0.088221
5.86005 8.46696 3.45793 0.045229 0.002420 0.093968
5.72428 9.00627 10.85230 0.387266 -0.684728 0.698834
8.32562 8.27961 5.30484 0.004283 0.004967 -0.017295
8.17408 8.33859 12.77040 0.008008 0.096750 -0.047491
9.39722 3.77340 15.24845 0.042336 0.027910 -0.031902
5.26256 2.15696 15.23467 -0.076492 0.194319 0.125308
5.52672 5.02419 16.55045 0.284254 -0.163250 -0.016698
0.67119 0.16173 2.42132 -0.010423 -0.011679 -0.015300
0.76780 0.29346 10.27278 -0.099659 0.019421 -0.085635
2.91128 2.35946 6.28834 0.002202 0.028231 -0.007149
2.94481 1.82736 12.94651 -0.080733 -0.145523 -0.151396
1.47831 2.63152 2.52086 0.008065 0.020936 -0.014983
1.49556 2.70844 9.72226 -0.023215 -0.175034 -0.117160
4.04844 4.78404 6.27610 0.019830 -0.094782 -0.050059
3.48703 4.24985 13.94222 -0.153098 0.017591 -0.139004
4.50654 3.02370 4.31286 0.046250 -0.021242 -0.030577
4.34341 3.66693 11.26079 -0.467426 -0.671548 1.181349
2.14386 4.25717 4.55451 -0.058797 0.024696 -0.021936
1.91117 3.96375 12.03373 -0.004002 -0.006282 -0.038511
2.57870 0.69806 8.34730 0.040732 -0.002210 -0.057066
1.47329 0.69836 14.92132 -0.115996 -0.000565 0.037139
0.11021 1.42344 7.87481 -0.051049 0.020822 -0.064089
8.72973 2.25396 15.42598 0.018796 -0.041079 0.027686
0.46855 5.08377 2.57039 -0.005912 -0.000331 -0.008612
0.66453 5.14960 10.10374 -0.246109 0.164176 -0.473875
2.97805 7.24526 6.28421 -0.016270 0.070469 -0.051260
3.71302 6.71435 13.22491 0.018736 -0.044090 -0.030731
1.58928 7.44464 2.49881 0.006737 -0.020460 -0.011570
1.37728 7.59736 9.65529 -0.034692 0.091165 -0.031754
4.08337 9.68223 6.28579 0.018417 -0.050768 -0.021950
3.64955 9.20278 13.85549 0.047361 -0.005435 -0.027315
4.61780 7.90053 4.34818 0.032877 0.003343 -0.016281
4.25961 8.49336 11.33067 0.237709 0.048156 -0.191532
2.24916 9.12422 4.50229 -0.042520 0.026931 -0.015719
1.80222 8.41244 12.17052 -0.013363 -0.039500 -0.006926
2.67365 5.63953 8.39714 0.069836 0.021059 -0.104766
0.25361 6.27231 7.66067 -0.029719 0.055870 -0.111122
8.98123 5.24045 15.90803 0.173270 0.053628 0.120539
5.41072 9.63904 2.44869 0.003001 -0.011618 -0.026209
5.58200 0.79556 10.34351 0.081588 -0.033793 0.200928
7.93904 1.91280 6.00913 -0.028467 0.045206 -0.003567
7.63894 1.95549 13.02826 -0.036249 0.027080 -0.015115
6.31234 2.32119 2.53686 -0.018130 0.006449 -0.012281
6.39338 3.17739 9.61049 0.078165 -0.082914 0.136686
8.53974 4.34863 6.64330 -0.013830 -0.106949 -0.077772
8.97045 4.18247 13.72623 0.027718 -0.046648 -0.043079
9.47558 3.22251 4.35528 0.072921 -0.025311 -0.041138
9.19630 3.19497 11.41241 1.142713 -0.312500 -1.785049
6.95325 3.96298 4.55802 -0.064533 0.017240 -0.026762
6.85787 4.25190 12.05129 -0.025333 0.010368 -0.047534
7.36775 0.96360 8.43014 -0.066487 0.020133 0.030046
6.49179 1.02150 15.27591 0.006353 -0.098652 0.026084
4.92637 1.82554 7.91693 0.043772 0.007971 0.037014
3.83083 1.44470 15.51726 -0.030966 -0.020768 0.020514
5.37401 4.77851 2.47698 -0.011407 0.011052 -0.047683
5.70209 5.65574 10.26315 -0.191767 0.078955 -0.382039
8.02405 6.79255 5.89061 -0.033149 0.059778 -0.039463
8.12908 6.99827 13.72364 0.129306 0.039554 -0.014473
6.35244 7.18407 2.51896 0.007926 -0.000099 -0.015877
6.29235 8.10836 9.62738 -0.006271 0.094510 -0.107822
8.64195 9.21814 6.59683 0.008034 -0.047951 -0.026350
8.62083 9.54082 13.91612 -0.090761 -0.004976 0.059955
9.57290 8.14634 4.28435 0.082972 -0.022542 -0.029113
9.10077 8.08767 11.38626 -0.750506 0.368127 1.774088
7.05564 8.87635 4.48975 -0.080649 0.044642 -0.046708
6.73476 8.83795 12.16425 -0.062791 0.013232 -0.055510
7.53745 6.07474 8.42896 0.001750 -0.015732 -0.056257
6.49490 5.69859 15.34258 -0.206684 -0.271229 0.212745
5.04257 6.65376 7.83014 -0.023224 0.015959 -0.094142
4.13428 5.77161 15.85159 -0.494187 0.441285 -0.134090
5.35208 3.40608 16.23695 0.153153 0.091875 0.101294
5.27243 2.63267 13.65436 -0.020166 -0.020951 -0.100019
8.08597 7.59676 16.38056 0.177618 0.118532 0.047742
1.17975 3.56854 15.76727 -0.048095 0.008537 -0.022712
1.72080 6.30399 14.75587 0.091843 0.058785 0.078977
6.49360 4.92828 17.91939 0.240097 0.136644 0.051103
4.32662 5.82632 18.10271 -0.585767 -0.307707 -0.988594
0.97890 1.10553 2.51757 0.003113 -0.012879 -0.004890
1.91994 2.91559 1.70414 0.010258 -0.012463 0.000409
0.90863 5.97807 2.57133 0.007785 0.004962 0.000521
2.02044 7.69333 1.66475 0.001662 -0.009142 0.018079
5.74587 0.83143 2.53578 0.006118 -0.007985 -0.019482
6.68857 2.58671 1.68167 0.006170 -0.007903 0.003415
5.74850 5.70069 2.54215 0.015265 0.015352 0.000617
6.74205 7.43679 1.66582 0.012883 -0.015142 0.012646
5.98526 2.21232 13.12746 0.028432 -0.043467 -0.066721
0.78752 0.14308 14.50181 0.002585 0.009526 -0.006580
7.49183 8.35889 16.28025 0.029482 0.023369 -0.002176
1.44680 2.62572 15.80045 -0.001430 0.029419 -0.009425
1.16112 5.97823 15.48396 0.188594 -0.070584 0.064075
7.42827 5.16470 17.86776 0.416130 0.008994 -0.265489
4.87845 6.11487 18.87315 -0.383627 0.380066 -1.083835
3.98913 6.33790 17.20586 0.232875 -0.156162 1.798535
-----------------------------------------------------------------------------------
total drift: 0.067132 0.059459 0.014722
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.6034706561 eV
energy without entropy= -845.6153056471 energy(sigma->0) = -845.60741565
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.994 0.511 2.138
4 0.627 0.983 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.933 0.479 2.018
8 0.620 0.983 0.518 2.120
9 0.619 0.978 0.513 2.111
10 0.622 0.969 0.494 2.086
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.974 0.508 2.102
14 0.623 0.988 0.518 2.130
15 0.619 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.475 2.044
18 0.629 0.983 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.621 0.948 0.472 2.041
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.980 0.518 2.116
28 0.600 0.894 0.434 1.928
29 0.624 0.959 0.477 2.059
30 0.626 0.978 0.498 2.102
31 0.592 0.873 0.426 1.891
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.235 2.987 0.006 4.228
35 1.236 2.991 0.006 4.233
36 1.238 2.971 0.010 4.219
37 1.234 3.001 0.006 4.240
38 1.233 2.996 0.005 4.234
39 1.237 3.006 0.006 4.250
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.012 0.006 4.256
44 1.235 2.991 0.006 4.232
45 1.239 2.974 0.010 4.223
46 1.230 3.005 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.219
49 1.232 3.003 0.005 4.240
50 1.235 2.988 0.006 4.229
51 1.235 2.990 0.006 4.231
52 1.238 2.970 0.010 4.218
53 1.233 3.004 0.005 4.242
54 1.233 2.993 0.005 4.231
55 1.241 2.992 0.007 4.240
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 3.002 0.005 4.241
62 1.240 2.952 0.006 4.198
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.998 0.006 4.237
66 1.242 2.991 0.007 4.240
67 1.238 2.972 0.010 4.219
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.240 2.954 0.007 4.200
77 1.231 3.005 0.005 4.241
78 1.244 2.975 0.008 4.227
79 1.239 2.972 0.009 4.220
80 1.234 3.002 0.006 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.970 0.005 4.204
83 1.238 2.971 0.010 4.219
84 1.234 2.999 0.006 4.238
85 1.232 2.999 0.005 4.237
86 1.233 2.945 0.005 4.183
87 1.229 3.009 0.004 4.243
88 1.238 2.957 0.006 4.201
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.974 0.006 4.220
93 1.231 3.007 0.005 4.243
94 1.235 2.975 0.005 4.215
95 1.229 2.994 0.005 4.227
96 1.246 2.985 0.011 4.242
97 1.243 2.954 0.011 4.208
98 1.246 2.956 0.011 4.212
99 1.240 2.966 0.010 4.216
100 1.245 2.940 0.011 4.195
101 1.241 2.922 0.010 4.173
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 0.155
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.156 0.006 0.000 0.162
116 0.146 0.005 0.000 0.151
117 0.117 0.005 0.000 0.122
--------------------------------------------------
tot 108.05 239.25 16.08 363.38
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1106.439
User time (sec): 850.455
System time (sec): 255.985
Elapsed time (sec): 1107.639
Maximum memory used (kb): 958692.
Average memory used (kb): N/A
Minor page faults: 358989
Major page faults: 0
Voluntary context switches: 32548