iterations/neb0_image05_iter18_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 01:20:14
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 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.60 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 0.348 0.537- 43 1.64 39 1.65 35 1.66 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.326 0.594 0.618- 39 1.62 99 1.64 51 1.64 94 1.71
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 0.343 0.840 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 47 1.65 76 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 74 1.63 68 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.57 74 1.60 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 0.817 0.656 0.651- 97 1.64 92 1.65 82 1.67 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.543 0.215 0.650- 78 1.63 95 1.63 96 1.66 76 1.68
31 0.571 0.515 0.708- 92 1.70 95 1.70 100 1.74 94 1.91
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 0.303 0.187 0.552- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.439 0.596- 10 1.62 7 1.65
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 1.68
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.687 0.563- 14 1.62 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.592- 3 1.62 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 12 1.63 14 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.926 0.539 0.679- 29 1.67 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.834 0.719 0.585- 28 1.65 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.71
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 0.578 0.653- 24 1.65 31 1.70
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.410 0.607 0.681- 10 1.71 31 1.91
95 0.561 0.344 0.694- 30 1.63 31 1.70
96 0.542 0.270 0.583- 110 0.98 30 1.66
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 0.168 0.646 0.626- 114 0.98 10 1.64
100 0.682 0.488 0.765- 115 0.99 31 1.74
101 0.438 0.634 0.775- 116 0.95 117 1.11
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 0.615 0.228 0.560- 96 0.98
111 0.082 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.675- 98 0.98
114 0.118 0.614 0.660- 99 0.98
115 0.777 0.525 0.769- 100 0.99
116 0.498 0.608 0.805- 101 0.95
117 0.392 0.659 0.733- 101 1.11
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
0.302702640 0.088224070 0.608840210
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343133830 0.347787630 0.536757280
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.326423280 0.594164280 0.617560150
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343171830 0.839594780 0.539003380
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813913340 0.121690640 0.616719850
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835560810 0.353035090 0.535953720
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.817072680 0.656252320 0.651349310
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838841440 0.856036920 0.544717130
0.964913490 0.387196680 0.650685720
0.542896720 0.215364450 0.650249930
0.571358390 0.514779190 0.707669520
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302697820 0.187085370 0.552288450
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357168090 0.439470720 0.595557000
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195762600 0.406762950 0.513803620
0.264636230 0.071637870 0.356300840
0.151164870 0.071846470 0.637389680
0.011309780 0.146078830 0.336132900
0.896351190 0.230594330 0.658209030
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.376853700 0.687184520 0.562855470
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374914210 0.943951050 0.591520810
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184305500 0.865147140 0.519634040
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925645700 0.539158040 0.678999580
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783710990 0.200274870 0.555965950
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920018840 0.428591180 0.585859500
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703351230 0.436094600 0.514466660
0.756106810 0.098888730 0.359836870
0.668118260 0.096914600 0.650995430
0.505562790 0.187344010 0.337930610
0.392675000 0.148364320 0.662403750
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.833607160 0.718552820 0.585410350
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886268470 0.978184920 0.593548680
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690729590 0.907118950 0.519185450
0.773522520 0.623413830 0.359786520
0.666668630 0.578138020 0.652879510
0.517488120 0.682834440 0.334225970
0.410181860 0.607231270 0.681406170
0.561437930 0.343536080 0.694294220
0.541972280 0.269866200 0.583304010
0.829625290 0.779737220 0.698919340
0.121355220 0.365945130 0.673100120
0.167672940 0.645939870 0.626204880
0.682366230 0.487894540 0.764914880
0.438218180 0.634335730 0.774837110
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
0.614969670 0.228136270 0.560121280
0.081651450 0.014806260 0.619033530
0.767989060 0.857726080 0.694929250
0.148440060 0.269124240 0.674633240
0.118223810 0.613582190 0.659827300
0.776603900 0.525043100 0.768733460
0.497616400 0.608165970 0.805004160
0.392115000 0.659352940 0.733015980
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
0.30270264 0.08822407 0.60884021
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34313383 0.34778763 0.53675728
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32642328 0.59416428 0.61756015
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34317183 0.83959478 0.53900338
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81391334 0.12169064 0.61671985
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83556081 0.35303509 0.53595372
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81707268 0.65625232 0.65134931
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83884144 0.85603692 0.54471713
0.96491349 0.38719668 0.65068572
0.54289672 0.21536445 0.65024993
0.57135839 0.51477919 0.70766952
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30269782 0.18708537 0.55228845
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35716809 0.43947072 0.59555700
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19576260 0.40676295 0.51380362
0.26463623 0.07163787 0.35630084
0.15116487 0.07184647 0.63738968
0.01130978 0.14607883 0.33613290
0.89635119 0.23059433 0.65820903
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37685370 0.68718452 0.56285547
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37491421 0.94395105 0.59152081
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18430550 0.86514714 0.51963404
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92564570 0.53915804 0.67899958
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78371099 0.20027487 0.55596595
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92001884 0.42859118 0.58585950
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70335123 0.43609460 0.51446666
0.75610681 0.09888873 0.35983687
0.66811826 0.09691460 0.65099543
0.50556279 0.18734401 0.33793061
0.39267500 0.14836432 0.66240375
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83360716 0.71855282 0.58541035
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88626847 0.97818492 0.59354868
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69072959 0.90711895 0.51918545
0.77352252 0.62341383 0.35978652
0.66666863 0.57813802 0.65287951
0.51748812 0.68283444 0.33422597
0.41018186 0.60723127 0.68140617
0.56143793 0.34353608 0.69429422
0.54197228 0.26986620 0.58330401
0.82962529 0.77973722 0.69891934
0.12135522 0.36594513 0.67310012
0.16767294 0.64593987 0.62620488
0.68236623 0.48789454 0.76491488
0.43821818 0.63433573 0.77483711
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
0.61496967 0.22813627 0.56012128
0.08165145 0.01480626 0.61903353
0.76798906 0.85772608 0.69492925
0.14844006 0.26912424 0.67463324
0.11822381 0.61358219 0.65982730
0.77660390 0.52504310 0.76873346
0.49761640 0.60816597 0.80500416
0.39211500 0.65935294 0.73301598
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94963139 0.85968357 14.26371361
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34360584 3.38895396 12.57497779
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.18077290 5.78972688 14.46800157
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34397613 8.18128021 12.62759871
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.93103204 1.18579254 14.44831530
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14197191 3.44008689 12.55615225
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.96181766 6.39473261 15.25960320
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17393942 8.34149768 12.76145861
9.40242582 3.77296835 15.24405683
5.29015937 2.09858012 15.23384728
5.56749899 5.01617316 16.57905506
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94958442 1.82301971 12.93883707
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48036016 4.28234333 13.95251882
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90757342 3.96362835 12.03722679
2.57870011 0.69806233 8.34730206
1.47299887 0.70009499 14.93256146
0.11020612 1.42343886 7.87481402
8.73433283 2.24698494 15.42031053
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67218305 6.69614586 13.18639784
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65328403 9.19816110 13.85796025
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79593177 8.43027058 12.17382001
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.01978791 5.25372847 15.90738488
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63673067 1.95154242 13.02499237
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96495798 4.17632961 13.72532889
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85367946 4.24944533 12.05276028
7.36774671 0.96360343 8.43014304
6.51035812 0.94436688 15.25131262
4.92636561 1.82553998 7.91693019
3.82635086 1.44570941 15.51858309
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12293492 7.00180861 13.71480635
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63608358 9.53174688 13.90546854
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73069016 8.83925733 12.16331058
7.53745096 6.07474385 8.42896346
6.49623246 5.63356187 15.29545224
5.04256984 6.65375729 7.83013907
3.99694330 5.91705581 15.96376570
5.47083085 3.34752550 16.26570281
5.28115133 2.62966261 13.66545969
8.08413431 7.59800899 16.37405864
1.18252410 3.56588645 15.76917422
1.63385878 6.29424479 14.67052754
6.64919490 4.75420052 17.92018104
4.27013818 6.18117034 18.15263587
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
5.99246125 2.22303282 13.12234211
0.79563786 0.14427694 14.50251945
7.48353116 8.35795740 16.28058009
1.44644745 2.62243271 15.80509166
1.15201064 5.97894121 15.45822284
7.56747691 5.11618798 18.00964151
4.84893344 5.92616382 18.85937986
3.82089404 6.42494604 17.17286381
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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) : 0.4227768E+04 (-0.2384931E+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 = 45951.57958174
-Hartree energ DENC = -76078.85409329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.23412990
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02290132
eigenvalues EBANDS = -1917.27469306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.76774303 eV
energy without entropy = 4227.74484170 energy(sigma->0) = 4227.76010925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4653008E+04 (-0.4557284E+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 = 45951.57958174
-Hartree energ DENC = -76078.85409329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.23412990
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02505253
eigenvalues EBANDS = -6570.28479426
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.24020696 eV
energy without entropy = -425.26525949 energy(sigma->0) = -425.24855780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5149042E+03 (-0.5125795E+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 = 45951.57958174
-Hartree energ DENC = -76078.85409329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.23412990
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02419798
eigenvalues EBANDS = -7085.18814904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.14441630 eV
energy without entropy = -940.16861428 energy(sigma->0) = -940.15248229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1239826E+02 (-0.1235274E+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 = 45951.57958174
-Hartree energ DENC = -76078.85409329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.23412990
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02406579
eigenvalues EBANDS = -7097.58627797
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.54267742 eV
energy without entropy = -952.56674321 energy(sigma->0) = -952.55069935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.3971815E+00 (-0.3966505E+00)
number of electron 560.0000287 magnetization
augmentation part 51.8696652 magnetization
Broyden mixing:
rms(total) = 0.80785E+01 rms(broyden)= 0.80729E+01
rms(prec ) = 0.83921E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -76078.85409329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.23412990
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02412284
eigenvalues EBANDS = -7097.98351649
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.93985888 eV
energy without entropy = -952.96398172 energy(sigma->0) = -952.94789983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079056E+03 (-0.4711565E+02)
number of electron 560.0000237 magnetization
augmentation part 42.1761602 magnetization
Broyden mixing:
rms(total) = 0.37380E+01 rms(broyden)= 0.37357E+01
rms(prec ) = 0.37705E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1270
1.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77387.64674983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.94658333
PAW double counting = 45636.11969057 -45239.38513298
entropy T*S EENTRO = 0.02482387
eigenvalues EBANDS = -5741.39021272
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.03424503 eV
energy without entropy = -845.05906890 energy(sigma->0) = -845.04251965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.3898870E+00 (-0.1432015E+01)
number of electron 560.0000237 magnetization
augmentation part 41.5261856 magnetization
Broyden mixing:
rms(total) = 0.14549E+01 rms(broyden)= 0.14547E+01
rms(prec ) = 0.14831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2696
1.2696 1.2696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77595.02342731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.60593421
PAW double counting = 64827.89851558 -64430.73346630
entropy T*S EENTRO = 0.01968296
eigenvalues EBANDS = -5544.70834990
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.64435802 eV
energy without entropy = -844.66404098 energy(sigma->0) = -844.65091900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3269255E+00 (-0.9385950E-01)
number of electron 560.0000238 magnetization
augmentation part 41.7257362 magnetization
Broyden mixing:
rms(total) = 0.60167E+00 rms(broyden)= 0.60165E+00
rms(prec ) = 0.61920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5521
1.0817 1.0817 2.4929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77697.46880636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.52718090
PAW double counting = 74581.51867398 -74184.41769806
entropy T*S EENTRO = 0.02504246
eigenvalues EBANDS = -5445.79857815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.31743249 eV
energy without entropy = -844.34247495 energy(sigma->0) = -844.32577998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.5017535E-01 (-0.4166840E-01)
number of electron 560.0000238 magnetization
augmentation part 41.6592707 magnetization
Broyden mixing:
rms(total) = 0.87005E-01 rms(broyden)= 0.86947E-01
rms(prec ) = 0.98909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.5235 1.2936 1.0241 1.0241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77827.80514284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.30721798
PAW double counting = 82333.47314167 -81936.91738237
entropy T*S EENTRO = 0.02427143
eigenvalues EBANDS = -5320.64611575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26725714 eV
energy without entropy = -844.29152857 energy(sigma->0) = -844.27534762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1798205E-02 (-0.6506853E-02)
number of electron 560.0000237 magnetization
augmentation part 41.6182873 magnetization
Broyden mixing:
rms(total) = 0.60010E-01 rms(broyden)= 0.59972E-01
rms(prec ) = 0.69876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3891
2.5581 1.6453 1.0186 1.0186 0.7047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77853.03295213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.87965691
PAW double counting = 82003.61620094 -81607.04005394
entropy T*S EENTRO = 0.02586253
eigenvalues EBANDS = -5296.01092598
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26545894 eV
energy without entropy = -844.29132147 energy(sigma->0) = -844.27407978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.4947539E-02 (-0.6862975E-03)
number of electron 560.0000237 magnetization
augmentation part 41.6272626 magnetization
Broyden mixing:
rms(total) = 0.31802E-01 rms(broyden)= 0.31796E-01
rms(prec ) = 0.42646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
2.5631 2.2365 1.0717 1.0717 1.0434 0.8591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77868.79028943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.04269408
PAW double counting = 81739.83297042 -81343.16680166
entropy T*S EENTRO = 0.02651706
eigenvalues EBANDS = -5280.50235460
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26051140 eV
energy without entropy = -844.28702845 energy(sigma->0) = -844.26935042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.4850042E-02 (-0.6934574E-03)
number of electron 560.0000237 magnetization
augmentation part 41.6301377 magnetization
Broyden mixing:
rms(total) = 0.12945E-01 rms(broyden)= 0.12917E-01
rms(prec ) = 0.23439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4589
2.7248 2.5539 1.1010 1.1010 0.9870 0.9870 0.7577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77890.08630075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.19429826
PAW double counting = 81420.98063363 -81024.23632644
entropy T*S EENTRO = 0.02859873
eigenvalues EBANDS = -5259.43331752
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.25566135 eV
energy without entropy = -844.28426009 energy(sigma->0) = -844.26519427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.2880947E-03 (-0.4196891E-03)
number of electron 560.0000237 magnetization
augmentation part 41.6320267 magnetization
Broyden mixing:
rms(total) = 0.13614E-01 rms(broyden)= 0.13587E-01
rms(prec ) = 0.20173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4221
3.0143 2.5329 1.1425 1.1425 1.0031 1.0031 0.8773 0.6610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77903.11010481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.26441673
PAW double counting = 81332.48482366 -80935.71096229
entropy T*S EENTRO = 0.03138175
eigenvalues EBANDS = -5246.51168104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.25537326 eV
energy without entropy = -844.28675501 energy(sigma->0) = -844.26583384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) :-0.9032243E-03 (-0.2073375E-03)
number of electron 560.0000237 magnetization
augmentation part 41.6331143 magnetization
Broyden mixing:
rms(total) = 0.15019E-01 rms(broyden)= 0.14958E-01
rms(prec ) = 0.20076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
3.0095 2.5341 1.1428 1.1428 1.0047 1.0047 0.8749 0.6653 0.0457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77913.48907795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.30963356
PAW double counting = 81342.53948988 -80945.75461566
entropy T*S EENTRO = 0.03681352
eigenvalues EBANDS = -5236.19527256
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.25627648 eV
energy without entropy = -844.29309000 energy(sigma->0) = -844.26854766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1323846E-03 (-0.1215684E-03)
number of electron 560.0000237 magnetization
augmentation part 41.6322774 magnetization
Broyden mixing:
rms(total) = 0.16728E-01 rms(broyden)= 0.16704E-01
rms(prec ) = 0.22279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
2.9895 2.5349 1.0874 1.0874 1.1386 1.1386 0.9304 0.7337 0.5511 0.4272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77915.48841628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.31318340
PAW double counting = 81358.85165808 -80962.06973046
entropy T*S EENTRO = 0.04009588
eigenvalues EBANDS = -5234.19995221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.25640887 eV
energy without entropy = -844.29650475 energy(sigma->0) = -844.26977416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) :-0.8521480E-03 (-0.2014398E-04)
number of electron 560.0000237 magnetization
augmentation part 41.6316225 magnetization
Broyden mixing:
rms(total) = 0.14742E-01 rms(broyden)= 0.14737E-01
rms(prec ) = 0.19544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
2.9952 2.5820 1.0377 1.4051 1.1415 1.1415 1.1522 0.9545 0.9545 0.7300
0.4855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77915.90472588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.31546224
PAW double counting = 81369.80759412 -80973.02995879
entropy T*S EENTRO = 0.03728606
eigenvalues EBANDS = -5233.77967150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.25726102 eV
energy without entropy = -844.29454708 energy(sigma->0) = -844.26968970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3813
total energy-change (2. order) :-0.2754827E-02 (-0.1066915E-03)
number of electron 560.0000237 magnetization
augmentation part 41.6291030 magnetization
Broyden mixing:
rms(total) = 0.12586E-01 rms(broyden)= 0.12543E-01
rms(prec ) = 0.15533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4335
3.6692 2.6569 2.4185 1.2005 1.0844 1.0844 1.0438 1.0438 0.8923 0.8923
0.6955 0.5209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77920.64926318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.33629314
PAW double counting = 81399.83413669 -81003.06487663
entropy T*S EENTRO = 0.03258960
eigenvalues EBANDS = -5229.04564821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26001584 eV
energy without entropy = -844.29260545 energy(sigma->0) = -844.27087905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3858
total energy-change (2. order) :-0.3774280E-02 (-0.1642208E-03)
number of electron 560.0000237 magnetization
augmentation part 41.6295580 magnetization
Broyden mixing:
rms(total) = 0.11154E-01 rms(broyden)= 0.11124E-01
rms(prec ) = 0.12620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3979
3.7514 1.2606 2.6699 2.3829 1.0472 1.0472 1.0661 1.0661 0.9111 0.9279
0.9279 0.6095 0.5047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77927.00921655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35020704
PAW double counting = 81435.73551295 -81038.96753499
entropy T*S EENTRO = 0.02925250
eigenvalues EBANDS = -5222.69876381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26379012 eV
energy without entropy = -844.29304263 energy(sigma->0) = -844.27354096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3813
total energy-change (2. order) :-0.1750269E-02 (-0.7209055E-04)
number of electron 560.0000237 magnetization
augmentation part 41.6284528 magnetization
Broyden mixing:
rms(total) = 0.11902E-01 rms(broyden)= 0.11888E-01
rms(prec ) = 0.13224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
3.6621 1.3138 2.6365 2.2957 1.2178 1.2178 1.0166 1.0166 1.0228 1.0228
0.9220 0.7969 0.6686 0.5250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77926.80095207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35234718
PAW double counting = 81428.79901373 -81032.03365487
entropy T*S EENTRO = 0.02704829
eigenvalues EBANDS = -5222.90609537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26554039 eV
energy without entropy = -844.29258868 energy(sigma->0) = -844.27455649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3876
total energy-change (2. order) :-0.1310171E-02 (-0.7630782E-04)
number of electron 560.0000237 magnetization
augmentation part 41.6289271 magnetization
Broyden mixing:
rms(total) = 0.13750E-01 rms(broyden)= 0.13745E-01
rms(prec ) = 0.15393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
3.7357 2.6473 1.2678 2.3048 1.1771 1.1771 1.0318 1.0318 1.0196 1.0196
0.9433 0.8055 0.6641 0.5238 0.4824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77925.61623544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.34759471
PAW double counting = 81422.79641574 -81026.02955641
entropy T*S EENTRO = 0.02581900
eigenvalues EBANDS = -5224.08764090
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26685056 eV
energy without entropy = -844.29266956 energy(sigma->0) = -844.27545690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1607812E-03 (-0.6410637E-04)
number of electron 560.0000237 magnetization
augmentation part 41.6289557 magnetization
Broyden mixing:
rms(total) = 0.13111E-01 rms(broyden)= 0.13111E-01
rms(prec ) = 0.14736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2421
3.7412 2.6462 2.3056 1.2668 1.1793 1.1793 1.0348 1.0348 1.0186 1.0186
0.9411 0.8056 0.6687 0.5236 0.4674 0.0415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77926.08466495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.34824262
PAW double counting = 81423.52069852 -81026.75367011
entropy T*S EENTRO = 0.02607678
eigenvalues EBANDS = -5223.62012538
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26668978 eV
energy without entropy = -844.29276657 energy(sigma->0) = -844.27538204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.4417812E-04 (-0.2936528E-05)
number of electron 560.0000237 magnetization
augmentation part 41.6288456 magnetization
Broyden mixing:
rms(total) = 0.13058E-01 rms(broyden)= 0.13058E-01
rms(prec ) = 0.14633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
3.9669 2.6145 2.3928 1.3065 0.8732 0.8732 1.2314 1.2314 1.0410 1.0410
1.0387 1.0387 0.8210 0.8210 0.6529 0.6529 0.5183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77926.35303862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.34923773
PAW double counting = 81425.90400516 -81029.13717925
entropy T*S EENTRO = 0.02612009
eigenvalues EBANDS = -5223.35263180
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26673396 eV
energy without entropy = -844.29285405 energy(sigma->0) = -844.27544066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) :-0.5139296E-04 (-0.3022234E-05)
number of electron 560.0000237 magnetization
augmentation part 41.6290706 magnetization
Broyden mixing:
rms(total) = 0.13787E-01 rms(broyden)= 0.13787E-01
rms(prec ) = 0.15320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4504
4.4352 2.6396 1.4447 2.7170 2.4749 1.0670 1.0670 1.1933 1.1933 1.0322
1.0322 1.0644 1.0644 0.9193 0.7604 0.7411 0.7411 0.5199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77926.87725079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35047922
PAW double counting = 81435.28804977 -81038.52041628
entropy T*S EENTRO = 0.02620118
eigenvalues EBANDS = -5222.83060119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26678535 eV
energy without entropy = -844.29298654 energy(sigma->0) = -844.27551908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4191
total energy-change (2. order) : 0.8756869E-03 (-0.2317419E-03)
number of electron 560.0000237 magnetization
augmentation part 41.6285461 magnetization
Broyden mixing:
rms(total) = 0.16322E-01 rms(broyden)= 0.16315E-01
rms(prec ) = 0.17234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5096
3.7958 4.9507 1.4288 2.7498 2.4692 1.0278 1.0278 1.2570 1.2570 1.1210
1.1210 0.8956 0.8956 0.9624 0.9624 0.8541 0.6935 0.6935 0.5203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77928.69032030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35756102
PAW double counting = 81406.12445492 -81009.35863590
entropy T*S EENTRO = 0.02833041
eigenvalues EBANDS = -5221.02405255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26590967 eV
energy without entropy = -844.29424008 energy(sigma->0) = -844.27535314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4281
total energy-change (2. order) : 0.9618028E-03 (-0.2158710E-03)
number of electron 560.0000237 magnetization
augmentation part 41.6291922 magnetization
Broyden mixing:
rms(total) = 0.22800E-01 rms(broyden)= 0.22739E-01
rms(prec ) = 0.24590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5231
4.9216 5.0604 1.4233 2.7693 2.4649 1.0208 1.0208 1.1786 1.1786 1.2743
1.0040 1.0040 1.0389 0.9780 0.7682 0.7682 0.7541 0.6570 0.6570 0.5200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77932.34904748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.36073576
PAW double counting = 81393.23640950 -80996.46900887
entropy T*S EENTRO = 0.03652198
eigenvalues EBANDS = -5217.37731149
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26494786 eV
energy without entropy = -844.30146985 energy(sigma->0) = -844.27712186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.9053025E-03 (-0.2767842E-03)
number of electron 560.0000237 magnetization
augmentation part 41.6291861 magnetization
Broyden mixing:
rms(total) = 0.30448E-01 rms(broyden)= 0.30415E-01
rms(prec ) = 0.33393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4559
4.8953 5.0665 1.4235 2.7759 2.4640 1.0231 1.0231 1.1722 1.1722 1.2742
1.0019 1.0019 1.0149 1.0149 0.7918 0.7918 0.7598 0.6692 0.6692 0.5201
0.0493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77933.56755222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.36217792
PAW double counting = 81385.38220378 -80988.61530657
entropy T*S EENTRO = 0.04181733
eigenvalues EBANDS = -5216.16413553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26404256 eV
energy without entropy = -844.30585989 energy(sigma->0) = -844.27798167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.4124518E-04 (-0.4020444E-04)
number of electron 560.0000237 magnetization
augmentation part 41.6289966 magnetization
Broyden mixing:
rms(total) = 0.32952E-01 rms(broyden)= 0.32950E-01
rms(prec ) = 0.35866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4266
5.0796 5.0780 2.7826 1.4223 2.4633 1.0131 1.0131 1.1825 1.1825 1.2824
0.9958 0.9958 1.0232 1.0232 0.8255 0.8255 0.7580 0.6729 0.6729 0.5201
0.2862 0.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77933.62800659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.36317300
PAW double counting = 81384.72166032 -80987.95458838
entropy T*S EENTRO = 0.04204158
eigenvalues EBANDS = -5216.10503399
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26400132 eV
energy without entropy = -844.30604290 energy(sigma->0) = -844.27801518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.5707552E-04 (-0.3540634E-06)
number of electron 560.0000237 magnetization
augmentation part 41.6289268 magnetization
Broyden mixing:
rms(total) = 0.31875E-01 rms(broyden)= 0.31874E-01
rms(prec ) = 0.34589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
5.6090 2.7747 2.4787 1.5958 1.5958 1.3740 1.2249 1.2249 1.6392 1.2108
1.2108 1.0407 1.0407 1.0433 0.9105 0.9105 0.7148 0.7148 0.8250 0.7081
0.7081 0.6662 0.5201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77933.48333530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.36307706
PAW double counting = 81387.10954989 -80990.34230222
entropy T*S EENTRO = 0.04123704
eigenvalues EBANDS = -5216.24903760
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26405839 eV
energy without entropy = -844.30529543 energy(sigma->0) = -844.27780407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) :-0.4673408E-02 (-0.2357142E-02)
number of electron 560.0000237 magnetization
augmentation part 41.6296253 magnetization
Broyden mixing:
rms(total) = 0.25606E-01 rms(broyden)= 0.25422E-01
rms(prec ) = 0.26761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
6.1348 2.7536 2.5690 1.3924 1.5281 1.5281 1.2468 1.2468 1.5110 1.5110
0.8001 0.8001 1.1230 1.1230 1.0630 1.0630 0.9770 0.9770 0.7638 0.7360
0.7360 0.5201 0.5618 0.5618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77929.48902088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.34662374
PAW double counting = 81503.75722397 -81106.98225103
entropy T*S EENTRO = 0.02552783
eigenvalues EBANDS = -5220.22358816
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26873180 eV
energy without entropy = -844.29425963 energy(sigma->0) = -844.27724108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2043999E-02 (-0.8395249E-03)
number of electron 560.0000237 magnetization
augmentation part 41.6294307 magnetization
Broyden mixing:
rms(total) = 0.26621E-01 rms(broyden)= 0.26610E-01
rms(prec ) = 0.28423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3615
6.3136 2.8998 1.3962 2.5276 1.4203 1.4203 1.1920 1.1920 1.6027 1.6027
1.1638 1.1638 1.1067 1.1067 0.8280 0.8280 0.9210 0.9210 0.7882 0.7882
0.6694 0.6694 0.5202 0.4976 0.4976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77928.51654197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.34974640
PAW double counting = 81498.20559478 -81101.42881281
entropy T*S EENTRO = 0.02524335
eigenvalues EBANDS = -5221.20275829
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.27077580 eV
energy without entropy = -844.29601915 energy(sigma->0) = -844.27919025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.6734120E-03 (-0.1631667E-04)
number of electron 560.0000237 magnetization
augmentation part 41.6291274 magnetization
Broyden mixing:
rms(total) = 0.25262E-01 rms(broyden)= 0.25261E-01
rms(prec ) = 0.27381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3574
6.4487 2.8702 1.3989 2.5136 1.3201 1.3201 1.9670 1.9670 1.0089 1.0089
1.1979 1.1979 1.1008 1.1008 0.8509 0.8509 0.8870 0.8870 0.6667 0.6667
0.8281 0.8281 0.6930 0.5201 0.5970 0.5970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77927.54383282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35017191
PAW double counting = 81492.64038575 -81095.86308313
entropy T*S EENTRO = 0.02501455
eigenvalues EBANDS = -5222.17685820
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.27144921 eV
energy without entropy = -844.29646377 energy(sigma->0) = -844.27978740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4506
total energy-change (2. order) :-0.1167923E-02 (-0.3175906E-04)
number of electron 560.0000237 magnetization
augmentation part 41.6288162 magnetization
Broyden mixing:
rms(total) = 0.26532E-01 rms(broyden)= 0.26532E-01
rms(prec ) = 0.29156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3273
6.4432 2.8672 1.3996 2.4903 2.1262 2.1262 1.2852 1.2852 0.9494 0.9494
0.9879 0.9879 1.1577 1.1577 1.1105 1.1105 0.8895 0.8895 0.6455 0.6455
0.8233 0.8233 0.6877 0.5200 0.5444 0.5444 0.3898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77925.95403239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35012637
PAW double counting = 81491.63685699 -81094.85808514
entropy T*S EENTRO = 0.02471837
eigenvalues EBANDS = -5223.76895407
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.27261713 eV
energy without entropy = -844.29733551 energy(sigma->0) = -844.28085659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.4500610E-03 (-0.3715833E-04)
number of electron 560.0000237 magnetization
augmentation part 41.6287700 magnetization
Broyden mixing:
rms(total) = 0.28894E-01 rms(broyden)= 0.28893E-01
rms(prec ) = 0.31693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2937
6.4146 2.8628 1.4001 2.3083 2.3083 2.4659 1.2603 1.2603 0.9188 0.9188
0.9843 0.9843 1.1445 1.1445 1.1131 1.1131 0.8796 0.8796 0.6588 0.6588
0.8284 0.8284 0.6755 0.5146 0.5146 0.5195 0.5195 0.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77925.53667086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.34973250
PAW double counting = 81493.52157099 -81096.74254461
entropy T*S EENTRO = 0.02463735
eigenvalues EBANDS = -5224.18654531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.27306719 eV
energy without entropy = -844.29770455 energy(sigma->0) = -844.28127965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) :-0.7236656E-03 (-0.1375288E-04)
number of electron 560.0000237 magnetization
augmentation part 41.6287585 magnetization
Broyden mixing:
rms(total) = 0.31965E-01 rms(broyden)= 0.31965E-01
rms(prec ) = 0.34933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
6.7324 3.0229 1.3957 2.5157 1.3195 1.3195 1.8420 0.8137 1.5891 1.5891
1.0108 1.0108 1.1591 1.0701 1.0701 0.8575 0.8575 0.9418 0.9418 0.7685
0.7685 0.8693 0.7976 0.6407 0.6407 0.5201 0.5824 0.5824 0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77924.95818328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.34914068
PAW double counting = 81499.38114308 -81102.60157530
entropy T*S EENTRO = 0.02452049
eigenvalues EBANDS = -5224.76558927
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.27379086 eV
energy without entropy = -844.29831135 energy(sigma->0) = -844.28196436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4110
total energy-change (2. order) : 0.1933708E-02 (-0.5343880E-04)
number of electron 560.0000237 magnetization
augmentation part 41.6292871 magnetization
Broyden mixing:
rms(total) = 0.29798E-01 rms(broyden)= 0.29797E-01
rms(prec ) = 0.32043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
7.0189 3.0179 1.8401 1.4157 2.4348 1.2606 1.2606 2.1129 2.1129 1.0400
1.0400 0.8393 0.8393 1.2149 1.2149 1.0360 1.0360 1.0444 1.0444 0.8824
0.7542 0.7542 0.7239 0.7239 0.6085 0.6085 0.5204 0.5047 0.5047 0.2951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77927.38992841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.34890619
PAW double counting = 81496.29424622 -81099.51644333
entropy T*S EENTRO = 0.02494663
eigenvalues EBANDS = -5222.33033718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.27185715 eV
energy without entropy = -844.29680379 energy(sigma->0) = -844.28017270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4281
total energy-change (2. order) : 0.1551718E-02 (-0.1623790E-03)
number of electron 560.0000237 magnetization
augmentation part 41.6291600 magnetization
Broyden mixing:
rms(total) = 0.20915E-01 rms(broyden)= 0.20912E-01
rms(prec ) = 0.22558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3492
7.3037 2.8032 3.3052 1.4078 2.5085 2.5085 1.2164 1.2164 1.7766 1.0493
1.0493 0.8586 0.8586 1.0445 1.0445 1.1337 1.1337 1.0360 1.0360 0.8664
0.8172 0.7365 0.7365 0.5943 0.5943 0.6763 0.5805 0.5805 0.5204 0.5483
0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77929.09636515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35178323
PAW double counting = 81482.31491203 -81085.53788587
entropy T*S EENTRO = 0.02552613
eigenvalues EBANDS = -5220.62502855
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.27030543 eV
energy without entropy = -844.29583157 energy(sigma->0) = -844.27881415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) : 0.7371727E-03 (-0.1054681E-03)
number of electron 560.0000237 magnetization
augmentation part 41.6291001 magnetization
Broyden mixing:
rms(total) = 0.15941E-01 rms(broyden)= 0.15938E-01
rms(prec ) = 0.17159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3371
7.3869 3.3245 3.3452 1.4069 2.5249 2.5249 1.2038 1.2038 1.0535 1.0535
1.6428 0.8683 0.8683 1.1548 1.1548 1.0370 1.0370 1.0447 1.0447 0.6456
0.6456 0.8532 0.7073 0.7073 0.7270 0.7448 0.5777 0.5777 0.5201 0.4575
0.4575 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77930.53331607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35294863
PAW double counting = 81475.13662083 -81078.36040172
entropy T*S EENTRO = 0.02625282
eigenvalues EBANDS = -5219.18842549
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26956826 eV
energy without entropy = -844.29582108 energy(sigma->0) = -844.27831920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) : 0.4686349E-03 (-0.4364060E-04)
number of electron 560.0000237 magnetization
augmentation part 41.6292377 magnetization
Broyden mixing:
rms(total) = 0.12963E-01 rms(broyden)= 0.12961E-01
rms(prec ) = 0.14021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3261
7.4217 3.5821 3.3533 2.5179 2.5179 1.4065 1.1969 1.1969 1.7221 1.0568
1.0568 0.8641 0.8641 1.1432 1.1432 1.0256 1.0256 1.0501 1.0501 0.7346
0.7346 0.8650 0.6978 0.6978 0.7524 0.7137 0.5628 0.5628 0.5201 0.5000
0.4709 0.4709 0.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77931.61713605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35390588
PAW double counting = 81469.25031937 -81072.47459707
entropy T*S EENTRO = 0.02714452
eigenvalues EBANDS = -5218.10548901
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26909963 eV
energy without entropy = -844.29624414 energy(sigma->0) = -844.27814780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1438299E-03 (-0.3693264E-04)
number of electron 560.0000237 magnetization
augmentation part 41.6291854 magnetization
Broyden mixing:
rms(total) = 0.10548E-01 rms(broyden)= 0.10547E-01
rms(prec ) = 0.11630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3175
7.4094 3.9277 3.3691 1.4063 2.5535 2.5535 1.1906 1.1906 1.0645 1.0645
1.6323 0.9019 0.9019 1.1672 1.1672 1.0127 1.0127 1.0487 1.0487 0.8471
0.8471 0.8271 0.8271 0.6493 0.6493 0.6169 0.6169 0.5202 0.5779 0.5779
0.4952 0.4952 0.2865 0.3382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77932.01171100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35465909
PAW double counting = 81466.37601429 -81069.60049180
entropy T*S EENTRO = 0.02760085
eigenvalues EBANDS = -5217.71177997
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26895580 eV
energy without entropy = -844.29655665 energy(sigma->0) = -844.27815608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2383315E-03 (-0.5034575E-05)
number of electron 560.0000237 magnetization
augmentation part 41.6293570 magnetization
Broyden mixing:
rms(total) = 0.98088E-02 rms(broyden)= 0.98073E-02
rms(prec ) = 0.10923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
7.4937 4.6765 3.5413 2.6775 2.5115 1.4060 1.1849 1.1849 1.7192 1.0754
1.0754 1.1324 1.1324 0.8778 0.8778 1.1411 1.1411 1.0131 1.0131 1.0239
1.0239 0.8615 0.8615 0.6771 0.6878 0.6878 0.6023 0.6023 0.6164 0.6164
0.5202 0.4915 0.4411 0.4411 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77932.65293635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35529051
PAW double counting = 81462.76617967 -81065.99091342
entropy T*S EENTRO = 0.02844277
eigenvalues EBANDS = -5217.07153338
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26871747 eV
energy without entropy = -844.29716024 energy(sigma->0) = -844.27819839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 4542
total energy-change (2. order) : 0.6512783E-03 (-0.3752152E-04)
number of electron 560.0000237 magnetization
augmentation part 41.6295878 magnetization
Broyden mixing:
rms(total) = 0.10551E-01 rms(broyden)= 0.10531E-01
rms(prec ) = 0.12041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
7.6506 5.0469 3.5878 2.7063 1.4059 2.5054 1.1839 1.1839 1.9716 1.0754
1.0754 1.1967 1.1967 1.0827 1.0827 0.8407 0.8407 1.1116 1.1116 1.0406
1.0406 0.8333 0.8333 0.7716 0.7716 0.6112 0.6112 0.6162 0.6162 0.6476
0.6476 0.5201 0.4461 0.4461 0.3888 0.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77934.37514556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35763875
PAW double counting = 81456.78813038 -81060.01377505
entropy T*S EENTRO = 0.03178821
eigenvalues EBANDS = -5215.35345564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26806619 eV
energy without entropy = -844.29985439 energy(sigma->0) = -844.27866226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3732
total energy-change (2. order) : 0.5615748E-03 (-0.4055883E-04)
number of electron 560.0000237 magnetization
augmentation part 41.6296447 magnetization
Broyden mixing:
rms(total) = 0.14110E-01 rms(broyden)= 0.14089E-01
rms(prec ) = 0.16108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
7.6591 4.9999 3.6025 2.7094 2.4940 1.4059 1.9645 1.1840 1.1840 1.0754
1.0754 1.1887 1.1887 1.0821 1.0821 0.8443 0.8443 1.1098 1.1098 1.0418
1.0418 0.8303 0.8303 0.7777 0.7777 0.6125 0.6125 0.6513 0.6513 0.6201
0.6201 0.0789 0.5201 0.4458 0.4458 0.3932 0.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77935.60066261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35852346
PAW double counting = 81456.54828776 -81059.77485036
entropy T*S EENTRO = 0.03510959
eigenvalues EBANDS = -5214.13066518
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26750461 eV
energy without entropy = -844.30261420 energy(sigma->0) = -844.27920781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4116700E-04 (-0.2502762E-04)
number of electron 560.0000237 magnetization
augmentation part 41.6295732 magnetization
Broyden mixing:
rms(total) = 0.12469E-01 rms(broyden)= 0.12469E-01
rms(prec ) = 0.14442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3025
7.6697 5.0763 3.6132 2.6905 2.5171 1.4059 1.9707 1.1840 1.1840 1.0749
1.0749 1.2194 1.2194 1.0902 1.0902 0.8483 0.8483 1.1073 1.1073 1.0312
1.0312 0.1945 0.8441 0.8441 0.7644 0.7644 0.6077 0.6077 0.6272 0.6272
0.6467 0.6467 0.5201 0.4361 0.4361 0.2060 0.3841 0.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77935.46298967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35851423
PAW double counting = 81456.65930160 -81059.88576004
entropy T*S EENTRO = 0.03468507
eigenvalues EBANDS = -5214.26804971
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26754578 eV
energy without entropy = -844.30223085 energy(sigma->0) = -844.27910747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) : 0.8182915E-04 (-0.3354506E-06)
number of electron 560.0000237 magnetization
augmentation part 41.6295984 magnetization
Broyden mixing:
rms(total) = 0.13251E-01 rms(broyden)= 0.13251E-01
rms(prec ) = 0.15311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
7.6815 5.0998 3.6263 2.7178 2.4998 1.4059 1.9367 1.1840 1.1840 1.0749
1.0749 1.2137 1.2137 1.0921 1.0921 0.8468 0.8468 1.1052 1.1052 1.0273
1.0273 0.3204 0.3204 0.8438 0.8438 0.7805 0.7805 0.6009 0.6009 0.6208
0.6208 0.6485 0.6485 0.5201 0.4515 0.4515 0.3928 0.3928 0.2846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77935.61817326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35853943
PAW double counting = 81456.88743309 -81060.11405934
entropy T*S EENTRO = 0.03513936
eigenvalues EBANDS = -5214.11309596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26746395 eV
energy without entropy = -844.30260331 energy(sigma->0) = -844.27917707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.9488181E-04 (-0.4794277E-06)
number of electron 560.0000237 magnetization
augmentation part 41.6296248 magnetization
Broyden mixing:
rms(total) = 0.13739E-01 rms(broyden)= 0.13738E-01
rms(prec ) = 0.15913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
7.6653 5.0405 3.6235 2.7498 2.4841 1.4059 1.1843 1.1843 1.9115 1.0740
1.0740 1.2376 1.2376 0.5885 1.0946 1.0946 0.8503 0.8503 1.1010 1.1010
1.0273 1.0273 0.8239 0.8239 0.8307 0.8307 0.5344 0.5344 0.6132 0.6132
0.6582 0.6582 0.6140 0.6140 0.5202 0.4642 0.4642 0.4818 0.4115 0.2846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77935.74129004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35873768
PAW double counting = 81455.96771991 -81059.19437964
entropy T*S EENTRO = 0.03563303
eigenvalues EBANDS = -5213.99054274
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26736907 eV
energy without entropy = -844.30300210 energy(sigma->0) = -844.27924674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.1286604E-03 (-0.3905959E-06)
number of electron 560.0000237 magnetization
augmentation part 41.6295324 magnetization
Broyden mixing:
rms(total) = 0.12645E-01 rms(broyden)= 0.12644E-01
rms(prec ) = 0.14614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
7.6584 4.7731 3.5795 2.6835 2.5707 1.4060 1.1854 1.1854 0.8739 1.0696
1.0696 1.5576 1.2680 1.2680 1.1091 1.1091 0.8412 0.8412 1.1567 1.1567
0.9952 0.9952 1.0303 1.0303 0.8414 0.8414 0.8374 0.8374 0.5989 0.5989
0.6428 0.6428 0.6362 0.6362 0.5201 0.5675 0.5675 0.4755 0.4755 0.4014
0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77935.52149876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35837561
PAW double counting = 81456.33626978 -81059.56296491
entropy T*S EENTRO = 0.03477385
eigenvalues EBANDS = -5214.20920603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26749773 eV
energy without entropy = -844.30227158 energy(sigma->0) = -844.27908901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.3519399E-03 (-0.7192661E-05)
number of electron 560.0000237 magnetization
augmentation part 41.6294182 magnetization
Broyden mixing:
rms(total) = 0.10602E-01 rms(broyden)= 0.10593E-01
rms(prec ) = 0.12130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
7.6334 4.7305 3.5563 2.6209 2.6209 1.4061 1.1856 1.1856 0.9033 1.0689
1.0689 1.5990 1.3227 1.3227 0.9750 0.9750 0.9396 0.9396 1.1530 1.1530
0.9961 0.9961 1.0267 1.0267 0.8396 0.8396 0.8307 0.8307 0.5848 0.5848
0.6479 0.6479 0.6345 0.6345 0.5201 0.5666 0.5666 0.4735 0.4735 0.3989
0.2273 0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77934.88828677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35698778
PAW double counting = 81456.03341087 -81059.26021444
entropy T*S EENTRO = 0.03264854
eigenvalues EBANDS = -5214.83914838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26784967 eV
energy without entropy = -844.30049820 energy(sigma->0) = -844.27873251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.1177340E-03 (-0.6882393E-05)
number of electron 560.0000237 magnetization
augmentation part 41.6295458 magnetization
Broyden mixing:
rms(total) = 0.10537E-01 rms(broyden)= 0.10536E-01
rms(prec ) = 0.12036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2464
7.6612 4.8024 3.5829 2.6094 2.6094 1.4060 1.1855 1.1855 0.8758 1.0692
1.0692 1.4320 1.4320 1.5254 1.0287 1.0287 0.8890 0.8890 1.1541 1.1541
1.0164 1.0164 1.0146 1.0146 0.2575 0.7907 0.7907 0.8678 0.8312 0.5873
0.5873 0.6498 0.6498 0.6435 0.6435 0.5770 0.5770 0.5201 0.4725 0.4725
0.2847 0.3949 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77934.72726570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35691560
PAW double counting = 81455.35973579 -81058.58651995
entropy T*S EENTRO = 0.03226178
eigenvalues EBANDS = -5214.99984764
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26796740 eV
energy without entropy = -844.30022918 energy(sigma->0) = -844.27872133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.5653583E-04 (-0.5154766E-06)
number of electron 560.0000237 magnetization
augmentation part 41.6295852 magnetization
Broyden mixing:
rms(total) = 0.11161E-01 rms(broyden)= 0.11161E-01
rms(prec ) = 0.12735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2358
7.6733 4.7579 3.6072 2.6671 2.5810 1.4061 1.1859 1.1859 0.9367 1.0688
1.0688 1.5501 1.2477 1.2477 1.0242 1.0242 1.1756 1.1756 0.6787 0.6787
0.9988 0.9988 1.0301 1.0301 0.7508 0.7508 0.8426 0.8426 0.8290 0.8290
0.5969 0.5969 0.6472 0.6472 0.6484 0.6484 0.5700 0.5700 0.5201 0.4756
0.4756 0.2847 0.4412 0.4102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77934.90009165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35693940
PAW double counting = 81454.83359562 -81058.06045865
entropy T*S EENTRO = 0.03271167
eigenvalues EBANDS = -5214.82735999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26791087 eV
energy without entropy = -844.30062254 energy(sigma->0) = -844.27881476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2380854E-04 (-0.2536045E-06)
number of electron 560.0000237 magnetization
augmentation part 41.6295403 magnetization
Broyden mixing:
rms(total) = 0.10832E-01 rms(broyden)= 0.10832E-01
rms(prec ) = 0.12381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
7.7038 3.6594 3.6233 2.0649 2.0649 2.3658 2.1520 1.4680 1.4680 1.8458
0.7208 0.7208 1.4058 1.4058 1.4536 1.4536 1.2987 1.2987 1.0291 1.0291
0.7312 0.7312 0.5843 0.5843 0.8274 0.8274 0.5942 0.5942 0.2754 0.6400
0.6400 0.4434 0.4434 0.6943 0.4009 0.6187 0.6187 0.5562 0.5562 0.5228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77934.82211102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35718285
PAW double counting = 81455.05244975 -81058.27937808
entropy T*S EENTRO = 0.03255540
eigenvalues EBANDS = -5214.90538631
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26793468 eV
energy without entropy = -844.30049007 energy(sigma->0) = -844.27878648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) :-0.7940258E-03 (-0.3862811E-04)
number of electron 560.0000237 magnetization
augmentation part 41.6290168 magnetization
Broyden mixing:
rms(total) = 0.75791E-02 rms(broyden)= 0.75305E-02
rms(prec ) = 0.86511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
7.7140 3.7219 3.8470 1.8732 1.8732 2.3801 1.5009 1.5009 2.0073 2.0073
0.9646 1.7118 1.7118 1.4256 1.4256 0.6631 1.0958 1.0958 1.0829 1.0829
0.7311 0.7311 0.8331 0.8331 0.5776 0.5776 0.6389 0.6389 0.3608 0.3608
0.2838 0.6194 0.6194 0.7052 0.6284 0.6284 0.5399 0.5399 0.4044 0.4468
0.5231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77932.39332378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35618634
PAW double counting = 81457.68890909 -81060.91509877
entropy T*S EENTRO = 0.02803349
eigenvalues EBANDS = -5217.33018781
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26872870 eV
energy without entropy = -844.29676219 energy(sigma->0) = -844.27807320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3188563E-03 (-0.4577462E-04)
number of electron 560.0000237 magnetization
augmentation part 41.6291224 magnetization
Broyden mixing:
rms(total) = 0.85726E-02 rms(broyden)= 0.85679E-02
rms(prec ) = 0.98265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
7.7452 3.6212 3.9069 1.9824 1.9824 2.4858 1.0374 1.4591 1.4591 2.0338
1.9268 1.6939 1.6939 1.4206 1.4206 0.5638 1.1263 1.1263 0.9995 0.9995
0.7508 0.7508 0.6531 0.6531 0.5859 0.5859 0.8017 0.8017 0.2783 0.2783
0.6422 0.6422 0.7057 0.6314 0.6314 0.5482 0.5482 0.2836 0.4276 0.4276
0.4001 0.5231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77931.80881562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35563020
PAW double counting = 81457.84470493 -81061.07078803
entropy T*S EENTRO = 0.02734068
eigenvalues EBANDS = -5217.91387246
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26904756 eV
energy without entropy = -844.29638824 energy(sigma->0) = -844.27816112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1625366E-04 (-0.9244919E-05)
number of electron 560.0000237 magnetization
augmentation part 41.6291542 magnetization
Broyden mixing:
rms(total) = 0.93080E-02 rms(broyden)= 0.93078E-02
rms(prec ) = 0.10521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2301
7.7424 2.9445 3.9082 2.2904 2.2904 2.4996 1.4198 1.4198 1.9797 1.9797
1.6815 1.6815 1.4047 1.4047 0.7554 0.7554 1.1541 1.1541 0.9667 0.9667
0.0094 0.7601 0.7601 0.5854 0.5854 0.6474 0.6474 0.8056 0.8056 0.2333
0.2333 0.6498 0.6498 0.7030 0.6361 0.6361 0.5476 0.5476 0.2802 0.4257
0.4257 0.5225 0.3991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77931.86463079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35544942
PAW double counting = 81457.78620986 -81061.01237741
entropy T*S EENTRO = 0.02738390
eigenvalues EBANDS = -5217.85785152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26906381 eV
energy without entropy = -844.29644771 energy(sigma->0) = -844.27819178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1797
total energy-change (2. order) : 0.8768948E-05 (-0.9301391E-07)
number of electron 560.0000237 magnetization
augmentation part 41.6291542 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.57958174
-Hartree energ DENC = -77931.89870710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35548434
PAW double counting = 81457.76147315 -81060.98764479
entropy T*S EENTRO = 0.02742074
eigenvalues EBANDS = -5217.82383412
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26905504 eV
energy without entropy = -844.29647579 energy(sigma->0) = -844.27819529
--------------------------------------------------------------------------------------------------------
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 -90.2226 2 -90.2544 3 -90.0716 4 -89.9888 5 -89.9763
6 -90.2171 7 -90.3146 8 -90.1183 9 -90.2015 10 -90.0569
11 -89.9661 12 -90.3078 13 -90.2062 14 -90.1482 15 -90.3615
16 -90.2343 17 -91.0058 18 -90.0019 19 -90.2619 20 -90.1875
21 -90.3062 22 -90.1541 23 -90.1332 24 -90.5222 25 -89.9845
26 -90.4380 27 -90.1846 28 -91.0399 29 -90.6493 30 -90.4318
31 -91.1555 32 -75.4978 33 -76.1972 34 -76.1266 35 -75.9163
36 -76.5095 37 -76.0260 38 -76.1212 39 -75.7205 40 -76.0772
41 -76.1213 42 -76.0848 43 -75.6515 44 -76.1278 45 -76.1983
46 -76.1325 47 -76.5655 48 -75.5237 49 -75.9095 50 -76.0814
51 -75.9535 52 -76.4876 53 -76.1265 54 -76.1353 55 -76.0783
56 -76.0677 57 -76.1849 58 -76.0674 59 -76.2282 60 -76.0625
61 -76.0245 62 -76.3788 63 -75.5258 64 -76.3828 65 -76.1100
66 -76.7617 67 -76.5569 68 -76.3189 69 -76.0909 70 -76.4377
71 -76.0876 72 -76.2273 73 -76.0698 74 -76.3988 75 -76.1984
76 -76.5862 77 -76.2223 78 -76.1623 79 -75.5508 80 -75.9983
81 -76.0713 82 -76.3544 83 -76.5493 84 -76.1306 85 -76.1325
86 -76.7700 87 -76.0682 88 -76.3922 89 -76.0552 90 -76.3195
91 -76.1123 92 -75.8531 93 -76.1276 94 -76.1385 95 -75.9805
96 -76.2557 97 -76.1568 98 -76.1947 99 -75.8827 100 -75.6474
101 -75.4232 102 -38.9845 103 -40.7293 104 -39.0225 105 -40.6979
106 -38.9954 107 -40.7679 108 -39.0273 109 -40.7615 110 -40.2336
111 -40.2131 112 -40.4012 113 -40.0563 114 -39.9414 115 -39.7605
116 -40.2386 117 -38.6730
E-fermi : -1.9181 XC(G=0): -6.1480 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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250 -3.1787 2.00000
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254 -3.1001 2.00000
255 -3.0740 2.00000
256 -3.0502 2.00000
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258 -3.0276 2.00000
259 -3.0043 2.00000
260 -2.9798 2.00000
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262 -2.9480 2.00000
263 -2.9271 2.00000
264 -2.8979 2.00000
265 -2.8415 2.00000
266 -2.8127 2.00000
267 -2.8010 2.00000
268 -2.7799 2.00000
269 -2.7661 2.00000
270 -2.7341 2.00000
271 -2.6980 2.00000
272 -2.6394 2.00000
273 -2.6051 2.00001
274 -2.6006 2.00002
275 -2.5542 2.00007
276 -2.5291 2.00014
277 -2.4618 2.00082
278 -2.3676 2.00663
279 -2.1878 2.06696
280 -2.0623 1.93394
281 2.4292 -0.00000
282 3.0587 -0.00000
283 3.2222 -0.00000
284 3.7455 0.00000
285 4.3488 0.00000
286 4.3820 0.00000
287 4.4013 0.00000
288 4.4576 0.00000
289 4.6494 0.00000
290 4.7013 0.00000
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293 5.0968 0.00000
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295 5.2450 0.00000
296 5.3049 0.00000
297 5.3269 0.00000
298 5.3780 0.00000
299 5.4706 0.00000
300 5.4738 0.00000
301 5.5172 0.00000
302 5.5838 0.00000
303 5.7019 0.00000
304 5.7621 0.00000
305 5.8072 0.00000
306 5.8806 0.00000
307 5.9704 0.00000
308 6.0096 0.00000
309 6.0893 0.00000
310 6.1104 0.00000
311 6.1934 0.00000
312 6.2246 0.00000
313 6.2347 0.00000
314 6.2433 0.00000
315 6.3357 0.00000
316 6.3661 0.00000
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320 6.4749 0.00000
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323 6.5961 0.00000
324 6.6244 0.00000
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333 6.8859 0.00000
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335 6.9434 0.00000
336 6.9709 0.00000
337 6.9861 0.00000
338 7.0169 0.00000
339 7.0561 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7389 2.00000
3 -21.6904 2.00000
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5 -21.5280 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
19.200 26.792 -0.002 -0.001 -0.001 -0.003 -0.002 -0.002
26.792 37.392 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.200 0.010 0.076 -0.081 -0.006 -0.033
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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 57493.65471 57484.07574-69026.33946 -52.76022 337.46484 -97.25803
Hartree 67540.22146 67249.03170-56849.59386 9.98537 379.95030 -63.46128
E(xc) -2609.10702 -2607.56127 -2608.52631 0.68485 -0.16645 -0.12874
Local ************************117980.56184 57.09333 -738.03728 134.68336
n-local -802.03785 -795.90406 -783.08524 -11.18878 -4.03069 -0.83729
augment 335.79633 331.69511 329.44924 0.56756 1.64406 1.75133
Kinetic 10531.27891 10465.85818 10427.53107 6.75199 23.92698 24.09965
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.5896705 -32.0066027 -46.4055195 11.1340915 0.7517617 -1.1509886
in kB -19.1509878 -23.0524879 -33.4231873 8.0192363 0.5414501 -0.8289899
external PRESSURE = -25.2088877 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.454E+01 0.107E+02 0.738E+02 -.409E+01 -.992E+01 -.735E+02 -.443E+00 -.722E+00 -.862E-01 -.396E-02 -.961E-02 -.143E-01
0.229E+01 0.772E+01 0.231E+03 -.244E+01 -.750E+01 -.231E+03 0.836E-01 -.265E+00 -.364E+00 0.288E-02 -.195E-02 -.143E-01
0.424E+02 0.544E+02 -.454E+03 -.422E+02 -.554E+02 0.454E+03 -.239E+00 0.964E+00 -.499E+00 0.870E-02 -.284E-01 0.888E-01
0.229E+01 -.917E+01 0.508E+03 -.263E+01 0.118E+02 -.509E+03 0.320E+00 -.269E+01 0.142E+01 0.142E-02 -.120E-02 -.244E-01
0.170E+02 -.750E+00 -.763E+02 -.143E+02 0.186E+01 0.769E+02 -.277E+01 -.644E+00 -.115E+01 -.317E-01 -.872E-02 -.167E-01
0.816E+01 0.271E+00 0.375E+03 -.797E+01 -.984E-01 -.376E+03 -.194E+00 -.162E+00 0.240E+00 0.145E-02 -.251E-03 -.186E-01
-.968E+01 0.321E+01 -.220E+03 0.330E+01 -.993E+00 0.220E+03 0.644E+01 -.216E+01 -.441E+00 0.458E-01 0.367E-01 0.406E-01
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0.120E+02 -.618E+02 -.465E+03 -.147E+02 0.608E+02 0.463E+03 0.301E+01 0.915E+00 0.276E+01 0.209E-01 0.106E-01 0.884E-01
0.309E+01 -.145E+02 0.509E+03 -.333E+01 0.171E+02 -.511E+03 0.238E+00 -.262E+01 0.156E+01 0.263E-02 -.276E-02 -.237E-01
0.105E+02 0.355E+01 -.102E+03 -.990E+01 -.386E+01 0.101E+03 -.299E+00 0.179E+00 0.633E+00 -.813E-02 -.119E-02 0.117E-01
0.663E+01 -.218E+01 0.374E+03 -.656E+01 0.217E+01 -.374E+03 -.754E-01 -.270E-01 0.334E+00 0.118E-02 0.191E-03 -.157E-01
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0.793E+02 0.874E+02 -.863E+03 -.824E+02 -.711E+02 0.894E+03 0.306E+01 -.163E+02 -.310E+02 -.219E-01 -.202E-01 0.102E+00
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0.896E+02 -.469E+02 0.892E+03 -.116E+03 0.424E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 -.318E-03 -.510E-03 -.448E-01
0.726E+02 -.448E+02 -.686E+02 -.881E+02 0.540E+02 0.780E+02 0.152E+02 -.900E+01 -.981E+01 -.284E-01 0.243E-01 -.143E-01
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0.687E+02 -.478E+02 0.909E+03 -.900E+02 0.411E+02 -.934E+03 0.214E+02 0.664E+01 0.247E+02 -.517E-03 0.881E-03 -.451E-01
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0.903E-02 0.701E+02 0.696E+03 0.416E+00 -.869E+02 -.700E+03 -.354E+00 0.168E+02 0.355E+01 -.171E-02 -.143E-02 -.332E-01
0.751E+01 0.617E+02 -.127E+03 -.117E+02 -.776E+02 0.113E+03 0.532E+01 0.156E+02 0.122E+02 -.512E-01 -.101E-01 0.254E-01
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-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.144E-03 -.461E-03 -.793E-02
-.312E+02 0.389E+02 -.279E+02 0.367E+02 -.421E+02 0.234E+02 -.558E+01 0.314E+01 0.450E+01 0.983E-02 -.141E-02 0.791E-02
0.457E+02 0.544E+02 -.954E+02 -.515E+02 -.591E+02 0.920E+02 0.579E+01 0.466E+01 0.341E+01 -.705E-02 -.638E-02 0.115E-01
0.477E+02 -.750E+02 -.145E+03 -.526E+02 0.816E+02 0.145E+03 0.501E+01 -.655E+01 0.544E+00 -.414E-02 -.617E-02 0.112E-01
-.248E+02 0.748E+02 -.162E+03 0.272E+02 -.825E+02 0.162E+03 -.236E+01 0.776E+01 -.415E+00 -.745E-03 0.484E-02 0.169E-01
0.294E+02 -.394E+01 -.198E+03 -.336E+02 0.144E+01 0.204E+03 0.422E+01 0.252E+01 -.656E+01 0.233E-02 0.592E-03 0.154E-01
-.853E+02 -.269E+02 -.153E+03 0.915E+02 0.296E+02 0.154E+03 -.719E+01 -.263E+01 -.923E+00 -.420E-01 -.116E-01 -.119E-02
-.371E+02 0.840E+01 -.180E+03 0.431E+02 -.107E+02 0.187E+03 -.540E+01 0.250E+01 -.660E+01 -.207E-01 0.765E-02 -.433E-01
0.494E+02 -.540E+02 -.123E+03 -.506E+02 0.547E+02 0.121E+03 0.191E+01 -.138E+01 0.233E+01 0.253E-01 -.154E-01 0.450E-01
-----------------------------------------------------------------------------------------------
-.104E+03 -.748E+02 0.565E+02 0.270E-12 0.185E-12 0.526E-12 0.104E+03 0.747E+02 -.582E+02 0.379E-01 0.112E+00 0.174E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.001725 0.073021 0.151002
3.61639 1.20186 7.19583 -0.062764 -0.051188 -0.002637
2.94963 0.85968 14.26371 0.027630 -0.034949 -0.049677
0.95336 3.86737 3.50655 -0.009777 -0.028556 0.042247
0.88511 3.71588 10.83686 -0.112584 0.455835 -0.499208
3.39957 3.60760 5.35624 -0.008629 0.011123 -0.015735
3.34361 3.38895 12.57498 0.100614 0.100503 0.235577
1.23036 6.14443 8.94875 -0.101448 -0.209278 0.276944
3.67381 6.07690 7.18436 -0.019784 0.002491 0.109674
3.18077 5.78973 14.46800 0.308719 -0.006474 0.331125
1.08088 8.72505 3.43409 0.000705 -0.006444 0.025614
0.83505 8.52989 10.86021 0.266958 -0.134910 -0.012031
3.47900 8.48857 5.35309 -0.009841 -0.034098 -0.007508
3.34398 8.18128 12.62760 0.046582 -0.100961 0.052559
6.06295 1.68164 9.06016 0.024541 -0.045920 -0.131556
8.44711 0.95776 7.22042 0.074194 -0.019058 -0.035999
7.93103 1.18579 14.44832 -0.089238 -0.008402 0.027712
5.78885 3.58967 3.47989 0.044043 -0.030584 0.052323
5.82152 4.13223 10.79981 -0.294036 0.835307 -0.169216
8.22723 3.38064 5.37634 0.024338 0.043769 -0.018087
8.14197 3.44009 12.55615 0.029232 0.009127 0.014673
6.13485 6.60862 9.02305 -0.061215 -0.061679 0.186364
8.50944 5.88563 7.14719 0.059256 0.032634 0.088833
7.96182 6.39473 15.25960 -0.662225 -0.183606 0.025577
5.86005 8.46696 3.45793 0.044643 0.001896 0.067443
5.72428 9.00627 10.85230 0.339455 -0.652983 0.626036
8.32562 8.27961 5.30484 0.003781 0.008402 -0.039417
8.17394 8.34150 12.76146 -0.010968 0.026282 0.026821
9.40243 3.77297 15.24406 0.030826 -0.005576 0.050795
5.29016 2.09858 15.23385 -0.061501 0.734169 0.371595
5.56750 5.01617 16.57906 0.577059 -0.283619 -0.266339
0.67119 0.16173 2.42132 -0.008123 -0.011848 -0.004842
0.76780 0.29346 10.27278 -0.115078 0.028699 -0.107923
2.91128 2.35946 6.28834 0.002458 0.024990 0.000747
2.94958 1.82302 12.93884 -0.037426 0.050761 -0.012019
1.47831 2.63152 2.52086 0.010448 0.031495 -0.014233
1.49556 2.70844 9.72226 -0.021873 -0.161179 -0.103787
4.04844 4.78404 6.27610 0.021432 -0.090107 -0.041561
3.48036 4.28234 13.95252 0.038175 -0.061644 0.030027
4.50654 3.02370 4.31286 0.043225 -0.019960 -0.022314
4.34341 3.66693 11.26079 -0.514090 -0.661936 1.276649
2.14386 4.25717 4.55451 -0.054568 0.023275 -0.014687
1.90757 3.96363 12.03723 0.031266 0.005868 0.004632
2.57870 0.69806 8.34730 0.039475 -0.003128 -0.050692
1.47300 0.70009 14.93256 -0.064677 -0.004422 -0.017454
0.11021 1.42344 7.87481 -0.048542 0.023804 -0.059761
8.73433 2.24698 15.42031 0.014184 0.023922 0.019176
0.46855 5.08377 2.57039 -0.003182 -0.003718 -0.000020
0.66453 5.14960 10.10374 -0.248783 0.161663 -0.462260
2.97805 7.24526 6.28421 -0.016840 0.065878 -0.041375
3.67218 6.69615 13.18640 0.094680 0.137386 0.189358
1.58928 7.44464 2.49881 0.007498 -0.010326 -0.008093
1.37728 7.59736 9.65529 -0.024140 0.106806 0.011035
4.08337 9.68223 6.28579 0.019909 -0.046103 -0.013171
3.65328 9.19816 13.85796 -0.031030 -0.027205 -0.041060
4.61780 7.90053 4.34818 0.028792 0.003890 -0.005898
4.25961 8.49336 11.33067 0.244446 0.072512 -0.240535
2.24916 9.12422 4.50229 -0.037727 0.025693 -0.006704
1.79593 8.43027 12.17382 0.027107 -0.032353 -0.006673
2.67365 5.63953 8.39714 0.067971 0.022337 -0.096011
0.25361 6.27231 7.66067 -0.022912 0.060803 -0.102174
9.01979 5.25373 15.90738 -0.149755 0.069104 -0.024473
5.41072 9.63904 2.44869 0.007211 -0.011495 -0.013388
5.58200 0.79556 10.34351 0.082194 -0.033037 0.199976
7.93904 1.91280 6.00913 -0.028569 0.041428 0.004375
7.63673 1.95154 13.02499 0.031462 0.017657 -0.012065
6.31234 2.32119 2.53686 -0.015751 0.016925 -0.011902
6.39338 3.17739 9.61049 0.078609 -0.073130 0.149758
8.53974 4.34863 6.64330 -0.012773 -0.103352 -0.068624
8.96496 4.17633 13.72533 0.032776 0.030453 0.032770
9.47558 3.22251 4.35528 0.069433 -0.025500 -0.033084
9.19630 3.19497 11.41241 1.123111 -0.316416 -1.789716
6.95325 3.96298 4.55802 -0.059761 0.016233 -0.018633
6.85368 4.24945 12.05276 0.021029 0.005940 -0.015562
7.36775 0.96360 8.43014 -0.070760 0.021633 0.041483
6.51036 0.94437 15.25131 -0.169977 0.208025 0.027515
4.92637 1.82554 7.91693 0.050912 0.011611 0.046314
3.82635 1.44571 15.51858 0.211371 0.014543 -0.012519
5.37401 4.77851 2.47698 -0.007485 0.007553 -0.037246
5.70209 5.65574 10.26315 -0.184888 0.074495 -0.370959
8.02405 6.79255 5.89061 -0.032926 0.054941 -0.030533
8.12293 7.00181 13.71481 0.091003 -0.110013 0.172535
6.35244 7.18407 2.51896 0.010797 0.009194 -0.012699
6.29235 8.10836 9.62738 -0.006641 0.097853 -0.096995
8.64195 9.21814 6.59683 0.008902 -0.044306 -0.016868
8.63608 9.53175 13.90547 0.021272 0.033241 -0.008359
9.57290 8.14634 4.28435 0.078692 -0.023370 -0.019582
9.10077 8.08767 11.38626 -0.720013 0.347571 1.648836
7.05564 8.87635 4.48975 -0.074941 0.043693 -0.037017
6.73069 8.83926 12.16331 0.023152 0.012090 -0.008352
7.53745 6.07474 8.42896 -0.002901 -0.014058 -0.043853
6.49623 5.63356 15.29545 -0.253050 0.194660 0.875856
5.04257 6.65376 7.83014 -0.016453 0.018026 -0.083476
3.99694 5.91706 15.96377 0.504316 -0.905871 -1.351004
5.47083 3.34753 16.26570 -0.532315 0.793878 -0.096435
5.28115 2.62966 13.66546 -0.031932 -0.132577 0.059995
8.08413 7.59801 16.37406 0.006549 -0.087461 -0.066105
1.18252 3.56589 15.76917 -0.042677 -0.025270 -0.038979
1.63386 6.29424 14.67053 0.308890 -0.033040 0.279814
6.64919 4.75420 17.92018 -0.639949 0.847920 -0.429409
4.27014 6.18117 18.15264 0.083918 -0.664084 -0.903522
0.97890 1.10553 2.51757 0.002403 -0.017166 -0.007622
1.91994 2.91559 1.70414 0.006896 -0.015936 0.005219
0.90863 5.97807 2.57133 0.007732 0.004638 -0.002504
2.02044 7.69333 1.66475 -0.000698 -0.012144 0.019615
5.74587 0.83143 2.53578 0.004437 -0.013502 -0.022599
6.68857 2.58671 1.68167 0.002625 -0.011528 0.008575
5.74850 5.70069 2.54215 0.014094 0.014279 -0.002916
6.74205 7.43679 1.66582 0.007735 -0.017560 0.015250
5.99246 2.22303 13.12234 -0.026383 -0.019609 -0.027147
0.79564 0.14428 14.50252 -0.079231 -0.037397 -0.016220
7.48353 8.35796 16.28058 0.038923 -0.035775 -0.008182
1.44645 2.62243 15.80509 0.010135 0.021677 -0.007610
1.15201 5.97894 15.45822 -0.007579 0.026613 0.048738
7.56748 5.11619 18.00964 -0.983989 0.046114 -0.496996
4.84893 5.92616 18.85938 0.546143 0.195387 0.829725
3.82089 6.42495 17.17286 0.725761 -0.685906 0.202924
-----------------------------------------------------------------------------------
total drift: 0.024515 0.029568 0.048799
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.2690550425 eV
energy without entropy= -844.2964757857 energy(sigma->0) = -844.27819529
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.989 0.505 2.126
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.919 0.466 1.989
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.947 0.465 2.034
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.625 0.989 0.518 2.131
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.476 2.047
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.616 0.925 0.449 1.990
25 0.629 0.983 0.500 2.112
26 0.616 0.966 0.503 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.938
29 0.623 0.954 0.472 2.049
30 0.623 0.958 0.479 2.060
31 0.588 0.775 0.328 1.691
32 1.239 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.980 0.006 4.222
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 2.995 0.006 4.235
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.240 2.972 0.010 4.222
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.237 2.984 0.006 4.227
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.947 0.006 4.195
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.241 2.948 0.007 4.196
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.969 0.004 4.203
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.242 2.944 0.006 4.192
93 1.231 3.007 0.005 4.242
94 1.245 2.902 0.005 4.152
95 1.230 2.964 0.004 4.198
96 1.246 2.980 0.010 4.236
97 1.244 2.951 0.011 4.206
98 1.246 2.955 0.011 4.212
99 1.246 2.954 0.011 4.210
100 1.242 2.908 0.008 4.159
101 1.224 2.961 0.007 4.193
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.146 0.005 0.000 0.151
116 0.152 0.007 0.000 0.159
117 0.106 0.005 0.000 0.112
--------------------------------------------------
tot 108.03 238.88 15.89 362.80
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1122.598
User time (sec): 830.704
System time (sec): 291.895
Elapsed time (sec): 1123.694
Maximum memory used (kb): 958008.
Average memory used (kb): N/A
Minor page faults: 413959
Major page faults: 0
Voluntary context switches: 34605