./iterations/neb0_image05_iter39_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 08:35:29
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.089 0.609- 55 1.62 45 1.63 35 1.63 78 1.64
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 0.347 0.537- 39 1.63 43 1.64 35 1.64 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 0.331 0.591 0.617- 39 1.61 99 1.63 51 1.64 94 1.66
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 51 1.62 57 1.62 55 1.62 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.657 0.652- 92 1.61 97 1.64 82 1.66 62 1.68
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.855 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.964 0.387 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.540 0.222 0.650- 95 1.60 78 1.62 96 1.65 76 1.67
31 0.567 0.516 0.706- 95 1.66 100 1.68 92 1.68 94 1.72 101 2.14
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.188 0.553- 3 1.63 7 1.64
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.358 0.436 0.595- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.381 0.689 0.565- 14 1.62 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 14 1.62 3 1.62
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.863 0.519- 12 1.63 14 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.538 0.679- 29 1.66 24 1.68
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.201 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.58 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.105 0.652- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.62 3 1.64
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 0.718 0.586- 28 1.64 24 1.66
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.594- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.667 0.585 0.655- 24 1.61 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.425 0.592 0.676- 10 1.66 31 1.72
95 0.549 0.350 0.693- 30 1.60 31 1.66
96 0.541 0.270 0.583- 110 0.98 30 1.65
97 0.830 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.176 0.647 0.630- 114 0.97 10 1.63
100 0.666 0.505 0.765- 115 0.97 31 1.68
101 0.445 0.600 0.773- 116 0.97 117 1.11 31 2.14
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.614 0.227 0.560- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.149 0.269 0.674- 98 0.98
114 0.119 0.614 0.661- 99 0.97
115 0.762 0.530 0.763- 100 0.97
116 0.501 0.626 0.806- 101 0.97
117 0.409 0.650 0.734- 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
0.303373110 0.088786740 0.608873180
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343251420 0.346824580 0.536713020
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.331332350 0.590739970 0.617386570
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343731750 0.839022860 0.539302450
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811644180 0.122821090 0.617195720
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835940020 0.353263920 0.536100000
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815263640 0.656753050 0.651604660
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838914170 0.855499110 0.545158210
0.964400780 0.387400720 0.650881450
0.540377560 0.221616520 0.650398590
0.567262590 0.515638240 0.706238220
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302273400 0.187702400 0.552639230
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.358012440 0.436396540 0.595252940
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.196171730 0.406720460 0.513701340
0.264636230 0.071637870 0.356300840
0.151163460 0.071690130 0.636931600
0.011309780 0.146078830 0.336132900
0.895869750 0.231248250 0.658435140
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.380821600 0.689059330 0.564534850
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374531300 0.944251860 0.591376250
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184882670 0.863482980 0.519486300
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.921515260 0.537917700 0.678958810
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783993470 0.200680070 0.556085800
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920505770 0.429212250 0.585907660
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703791510 0.436338880 0.514429010
0.756106810 0.098888730 0.359836870
0.665995900 0.104723900 0.651980660
0.505562790 0.187344010 0.337930610
0.393424780 0.148350010 0.662361600
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834157320 0.718175470 0.585817560
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.884973250 0.979044410 0.593929750
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691154590 0.907032440 0.519239930
0.773522520 0.623413830 0.359786520
0.666603980 0.584913980 0.654989110
0.517488120 0.682834440 0.334225970
0.425014850 0.591623190 0.676482830
0.549254770 0.349605750 0.692988490
0.541153200 0.269929800 0.582949550
0.829515000 0.779345040 0.699077740
0.121152360 0.366192280 0.673026030
0.176299530 0.646715390 0.629730630
0.666054870 0.505367890 0.764723270
0.444855370 0.600263020 0.773491440
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
0.614196820 0.227140760 0.560350880
0.080745610 0.014609060 0.618995470
0.768870660 0.857675700 0.694916200
0.148519050 0.269364310 0.674451290
0.119012970 0.613648200 0.660812560
0.762120260 0.529902920 0.762920420
0.500799970 0.626021930 0.806092620
0.408837730 0.650195460 0.733559820
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
0.30337311 0.08878674 0.60887318
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34325142 0.34682458 0.53671302
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33133235 0.59073997 0.61738657
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34373175 0.83902286 0.53930245
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81164418 0.12282109 0.61719572
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83594002 0.35326392 0.53610000
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81526364 0.65675305 0.65160466
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83891417 0.85549911 0.54515821
0.96440078 0.38740072 0.65088145
0.54037756 0.22161652 0.65039859
0.56726259 0.51563824 0.70623822
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30227340 0.18770240 0.55263923
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35801244 0.43639654 0.59525294
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19617173 0.40672046 0.51370134
0.26463623 0.07163787 0.35630084
0.15116346 0.07169013 0.63693160
0.01130978 0.14607883 0.33613290
0.89586975 0.23124825 0.65843514
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38082160 0.68905933 0.56453485
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37453130 0.94425186 0.59137625
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18488267 0.86348298 0.51948630
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92151526 0.53791770 0.67895881
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78399347 0.20068007 0.55608580
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92050577 0.42921225 0.58590766
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70379151 0.43633888 0.51442901
0.75610681 0.09888873 0.35983687
0.66599590 0.10472390 0.65198066
0.50556279 0.18734401 0.33793061
0.39342478 0.14835001 0.66236160
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83415732 0.71817547 0.58581756
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88497325 0.97904441 0.59392975
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69115459 0.90703244 0.51923993
0.77352252 0.62341383 0.35978652
0.66660398 0.58491398 0.65498911
0.51748812 0.68283444 0.33422597
0.42501485 0.59162319 0.67648283
0.54925477 0.34960575 0.69298849
0.54115320 0.26992980 0.58294955
0.82951500 0.77934504 0.69907774
0.12115236 0.36619228 0.67302603
0.17629953 0.64671539 0.62973063
0.66605487 0.50536789 0.76472327
0.44485537 0.60026302 0.77349144
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
0.61419682 0.22714076 0.56035088
0.08074561 0.01460906 0.61899547
0.76887066 0.85767570 0.69491620
0.14851905 0.26936431 0.67445129
0.11901297 0.61364820 0.66081256
0.76212026 0.52990292 0.76292042
0.50079997 0.62602193 0.80609262
0.40883773 0.65019546 0.73355982
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95616466 0.86516641 14.26448602
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34475168 3.37956969 12.57394088
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.22860844 5.75635930 14.46393500
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34943217 8.17570724 12.63460522
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.90892062 1.19680800 14.45946383
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14566706 3.44231668 12.55957925
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94418979 6.39961188 15.26558546
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17464813 8.33625709 12.77179209
9.39742981 3.77495658 15.24864233
5.26561187 2.15950229 15.23733004
5.52758820 5.02454401 16.54552302
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94544874 1.82903225 12.94705504
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48858778 4.25238753 13.94539540
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.91156011 3.96321431 12.03483061
2.57870011 0.69806233 8.34730206
1.47298513 0.69857157 14.92182971
0.11020612 1.42343886 7.87481402
8.72964152 2.25335695 15.42560776
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.71084753 6.71441461 13.22574181
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64955284 9.20109228 13.85457354
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80155590 8.41405447 12.17035880
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.97953958 5.24164220 15.90642973
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63948325 1.95549082 13.02780017
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96970278 4.18238151 13.72645717
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85796969 4.25182568 12.05187823
7.36774671 0.96360343 8.43014304
6.48967717 1.02046319 15.27439427
4.92636561 1.82553998 7.91693019
3.83365695 1.44556997 15.51759561
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12829586 6.99813160 13.72434633
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.62346254 9.54012203 13.91439613
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73483149 8.83841435 12.16458692
7.53745096 6.07474385 8.42896346
6.49560249 5.69958899 15.34487527
5.04256984 6.65375729 7.83013907
4.14148070 5.76496568 15.84842327
5.35211424 3.40667030 16.23511259
5.27316995 2.63028235 13.65715551
8.08305960 7.59418746 16.37776959
1.18054736 3.56829476 15.76743846
1.71791904 6.30180171 14.75312769
6.49025179 4.92446644 17.91569206
4.33481308 5.84915495 18.12110994
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
5.98493036 2.21333225 13.12772110
0.78681106 0.14235536 14.50162779
7.49212175 8.35746648 16.28027436
1.44721715 2.62477203 15.80082900
1.15970046 5.97958443 15.48130520
7.42634369 5.16354362 17.87345547
4.87995516 6.10015801 18.88487995
3.98384567 6.33571262 17.18560472
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1362 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4240708E+04 (-0.2386205E+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 = 46154.57275109
-Hartree energ DENC = -76261.59412774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.33277262
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00421583
eigenvalues EBANDS = -1925.66742194
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.70810626 eV
energy without entropy = 4240.70389043 energy(sigma->0) = 4240.70670099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4665616E+04 (-0.4570075E+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 = 46154.57275109
-Hartree energ DENC = -76261.59412774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.33277262
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01371765
eigenvalues EBANDS = -6591.29306794
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.90803792 eV
energy without entropy = -424.92175557 energy(sigma->0) = -424.91261047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5167678E+03 (-0.5144767E+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 = 46154.57275109
-Hartree energ DENC = -76261.59412774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.33277262
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160535
eigenvalues EBANDS = -7108.05875005
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.67583232 eV
energy without entropy = -941.68743767 energy(sigma->0) = -941.67970077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1241200E+02 (-0.1236507E+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 = 46154.57275109
-Hartree energ DENC = -76261.59412774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.33277262
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160194
eigenvalues EBANDS = -7120.47074633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.08783201 eV
energy without entropy = -954.09943395 energy(sigma->0) = -954.09169932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4088414E+00 (-0.4082849E+00)
number of electron 560.0000103 magnetization
augmentation part 51.9108869 magnetization
Broyden mixing:
rms(total) = 0.81193E+01 rms(broyden)= 0.81137E+01
rms(prec ) = 0.84313E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -76261.59412774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.33277262
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160174
eigenvalues EBANDS = -7120.87958753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.49667341 eV
energy without entropy = -954.50827515 energy(sigma->0) = -954.50054066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1081157E+03 (-0.4701579E+02)
number of electron 560.0000091 magnetization
augmentation part 42.2732797 magnetization
Broyden mixing:
rms(total) = 0.37521E+01 rms(broyden)= 0.37498E+01
rms(prec ) = 0.37851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -77575.93501636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.12560304
PAW double counting = 45871.06285227 -45474.45410765
entropy T*S EENTRO = 0.01159743
eigenvalues EBANDS = -5758.48186109
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38101027 eV
energy without entropy = -846.39260770 energy(sigma->0) = -846.38487608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4709997E+00 (-0.1453760E+01)
number of electron 560.0000090 magnetization
augmentation part 41.5833042 magnetization
Broyden mixing:
rms(total) = 0.14563E+01 rms(broyden)= 0.14561E+01
rms(prec ) = 0.14848E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.2776 1.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -77793.38437564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.23890798
PAW double counting = 65461.14679139 -65064.24411346
entropy T*S EENTRO = 0.01160048
eigenvalues EBANDS = -5551.96874344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91001060 eV
energy without entropy = -845.92161109 energy(sigma->0) = -845.91387743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3554611E+00 (-0.9740438E-01)
number of electron 560.0000090 magnetization
augmentation part 41.7983981 magnetization
Broyden mixing:
rms(total) = 0.59398E+00 rms(broyden)= 0.59396E+00
rms(prec ) = 0.61199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
1.0862 1.0862 2.5035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -77899.18087593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.15482915
PAW double counting = 75412.74159063 -75015.88978551
entropy T*S EENTRO = 0.01165359
eigenvalues EBANDS = -5449.68188351
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55454949 eV
energy without entropy = -845.56620308 energy(sigma->0) = -845.55843402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7213456E-01 (-0.4282549E-01)
number of electron 560.0000090 magnetization
augmentation part 41.7212424 magnetization
Broyden mixing:
rms(total) = 0.86233E-01 rms(broyden)= 0.86187E-01
rms(prec ) = 0.99115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4959
2.5190 1.0353 1.0353 1.3939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78035.17001351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07647160
PAW double counting = 83263.21690049 -82866.93727037
entropy T*S EENTRO = 0.01170704
eigenvalues EBANDS = -5318.97013226
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.48241493 eV
energy without entropy = -845.49412197 energy(sigma->0) = -845.48631728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.4259366E-02 (-0.6825271E-02)
number of electron 560.0000090 magnetization
augmentation part 41.6818362 magnetization
Broyden mixing:
rms(total) = 0.57578E-01 rms(broyden)= 0.57549E-01
rms(prec ) = 0.68415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
2.5581 1.6631 1.0238 1.0238 0.6937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78062.56711255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61137467
PAW double counting = 82816.67301733 -82420.35132644
entropy T*S EENTRO = 0.01174374
eigenvalues EBANDS = -5292.14577440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47815557 eV
energy without entropy = -845.48989931 energy(sigma->0) = -845.48207015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.6175560E-02 (-0.7116765E-03)
number of electron 560.0000090 magnetization
augmentation part 41.6941949 magnetization
Broyden mixing:
rms(total) = 0.31741E-01 rms(broyden)= 0.31737E-01
rms(prec ) = 0.43549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
2.4972 2.2719 1.0330 1.0330 1.0120 1.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78077.77457010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74873626
PAW double counting = 82605.25569685 -82208.84806157
entropy T*S EENTRO = 0.01185755
eigenvalues EBANDS = -5277.15556107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47198001 eV
energy without entropy = -845.48383756 energy(sigma->0) = -845.47593252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.5885007E-02 (-0.6970143E-03)
number of electron 560.0000090 magnetization
augmentation part 41.6944016 magnetization
Broyden mixing:
rms(total) = 0.12445E-01 rms(broyden)= 0.12432E-01
rms(prec ) = 0.23929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5108
2.9613 2.5102 1.1600 1.1600 0.9368 0.9235 0.9235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78100.22154405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90552168
PAW double counting = 82285.34248883 -81888.86562730
entropy T*S EENTRO = 0.01222994
eigenvalues EBANDS = -5254.92908618
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46609500 eV
energy without entropy = -845.47832494 energy(sigma->0) = -845.47017165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.3863468E-03 (-0.5265218E-03)
number of electron 560.0000090 magnetization
augmentation part 41.6998993 magnetization
Broyden mixing:
rms(total) = 0.14570E-01 rms(broyden)= 0.14562E-01
rms(prec ) = 0.19764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
3.1742 2.5416 1.1658 1.1658 1.1677 1.1677 0.8970 0.8970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78118.49617739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99702769
PAW double counting = 82197.62430027 -81801.09745313
entropy T*S EENTRO = 0.01288215
eigenvalues EBANDS = -5236.79621033
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46570865 eV
energy without entropy = -845.47859080 energy(sigma->0) = -845.47000270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3429710E-02 (-0.3903837E-03)
number of electron 560.0000090 magnetization
augmentation part 41.6975570 magnetization
Broyden mixing:
rms(total) = 0.99467E-02 rms(broyden)= 0.99333E-02
rms(prec ) = 0.13305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6104
3.5116 2.4397 2.2056 1.1739 1.1739 1.0529 0.9326 1.0017 1.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78130.23878187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03778177
PAW double counting = 82250.86221142 -81854.33919236
entropy T*S EENTRO = 0.01354646
eigenvalues EBANDS = -5225.09462586
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46913836 eV
energy without entropy = -845.48268482 energy(sigma->0) = -845.47365385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.4733864E-02 (-0.1431855E-03)
number of electron 560.0000090 magnetization
augmentation part 41.6964757 magnetization
Broyden mixing:
rms(total) = 0.44560E-02 rms(broyden)= 0.44392E-02
rms(prec ) = 0.64775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7306
4.9391 2.7575 2.4564 1.1010 1.1010 1.0934 1.0934 0.8988 0.9327 0.9327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78141.46748263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06993522
PAW double counting = 82345.14418733 -81948.62713766
entropy T*S EENTRO = 0.01472866
eigenvalues EBANDS = -5213.89802525
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47387223 eV
energy without entropy = -845.48860089 energy(sigma->0) = -845.47878178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2257927E-02 (-0.7269036E-04)
number of electron 560.0000090 magnetization
augmentation part 41.6946793 magnetization
Broyden mixing:
rms(total) = 0.47053E-02 rms(broyden)= 0.46875E-02
rms(prec ) = 0.57452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6605
5.1746 2.7384 2.4731 1.1001 1.1001 1.0713 1.0713 0.9009 0.9009 0.8672
0.8672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78147.29294256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08042623
PAW double counting = 82356.22486624 -81959.71216076
entropy T*S EENTRO = 0.01609950
eigenvalues EBANDS = -5208.08234089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47613015 eV
energy without entropy = -845.49222966 energy(sigma->0) = -845.48149666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.5732783E-03 (-0.3853950E-04)
number of electron 560.0000090 magnetization
augmentation part 41.6952894 magnetization
Broyden mixing:
rms(total) = 0.44263E-02 rms(broyden)= 0.44134E-02
rms(prec ) = 0.55872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5965
5.2709 2.7796 2.4771 1.0915 1.0915 1.0799 1.0799 0.8910 0.8910 0.9707
0.9707 0.5644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78148.24479796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07775583
PAW double counting = 82350.59731822 -81954.08379193
entropy T*S EENTRO = 0.01707586
eigenvalues EBANDS = -5207.13018553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47670343 eV
energy without entropy = -845.49377929 energy(sigma->0) = -845.48239539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) : 0.1355389E-03 (-0.4733888E-05)
number of electron 560.0000090 magnetization
augmentation part 41.6950834 magnetization
Broyden mixing:
rms(total) = 0.47684E-02 rms(broyden)= 0.47679E-02
rms(prec ) = 0.57420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5679
5.3008 1.3960 2.7837 2.4744 0.9634 0.9634 1.0886 1.0886 1.0971 1.0971
0.9008 0.9008 0.3284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78147.97823855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07769430
PAW double counting = 82353.35867408 -81956.84518400
entropy T*S EENTRO = 0.01652389
eigenvalues EBANDS = -5207.39595969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47656789 eV
energy without entropy = -845.49309178 energy(sigma->0) = -845.48207586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) : 0.9778053E-04 (-0.3797747E-05)
number of electron 560.0000090 magnetization
augmentation part 41.6949360 magnetization
Broyden mixing:
rms(total) = 0.47733E-02 rms(broyden)= 0.47702E-02
rms(prec ) = 0.56352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5998
5.4037 2.3699 2.7626 2.4796 0.9809 0.9809 1.0995 1.0995 1.0892 1.0892
0.9075 0.9075 0.6135 0.6135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78147.67381635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07780911
PAW double counting = 82353.56542326 -81957.05150514
entropy T*S EENTRO = 0.01585471
eigenvalues EBANDS = -5207.70015778
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47647011 eV
energy without entropy = -845.49232482 energy(sigma->0) = -845.48175501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) :-0.1116635E-03 (-0.1044759E-04)
number of electron 560.0000090 magnetization
augmentation part 41.6950674 magnetization
Broyden mixing:
rms(total) = 0.42828E-02 rms(broyden)= 0.42744E-02
rms(prec ) = 0.50476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6605
5.5473 3.3285 2.7829 2.4911 1.0546 1.0546 0.9148 0.9148 1.1341 1.1341
1.0898 1.0898 0.8986 0.8986 0.5736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78147.24804691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07607145
PAW double counting = 82351.67860503 -81955.16370409
entropy T*S EENTRO = 0.01483046
eigenvalues EBANDS = -5208.12425981
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47658178 eV
energy without entropy = -845.49141224 energy(sigma->0) = -845.48152526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4038
total energy-change (2. order) :-0.8249058E-03 (-0.3397220E-04)
number of electron 560.0000090 magnetization
augmentation part 41.6949336 magnetization
Broyden mixing:
rms(total) = 0.36208E-02 rms(broyden)= 0.36019E-02
rms(prec ) = 0.43038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8544
5.6505 5.8079 2.7844 2.5185 1.7154 1.7154 1.1233 1.1233 0.8771 0.8771
1.0578 1.0578 0.9225 0.9225 0.7588 0.7588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78146.52788073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07216042
PAW double counting = 82349.65734526 -81953.14295946
entropy T*S EENTRO = 0.01328458
eigenvalues EBANDS = -5208.83927884
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47740668 eV
energy without entropy = -845.49069126 energy(sigma->0) = -845.48183488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4902
total energy-change (2. order) :-0.1536331E-02 (-0.2416629E-03)
number of electron 560.0000090 magnetization
augmentation part 41.6948455 magnetization
Broyden mixing:
rms(total) = 0.10042E-01 rms(broyden)= 0.10035E-01
rms(prec ) = 0.11418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7406
6.5034 3.8279 2.9882 2.4310 2.2670 0.8794 0.8794 1.1963 1.1963 1.1333
1.0013 1.0013 0.9816 0.8959 0.8959 0.8006 0.7118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78143.42736575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06420138
PAW double counting = 82345.52842933 -81949.01215181
entropy T*S EENTRO = 0.01178898
eigenvalues EBANDS = -5211.93376722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47894301 eV
energy without entropy = -845.49073199 energy(sigma->0) = -845.48287267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) : 0.2766439E-04 (-0.1853758E-03)
number of electron 560.0000090 magnetization
augmentation part 41.6954204 magnetization
Broyden mixing:
rms(total) = 0.72423E-02 rms(broyden)= 0.72392E-02
rms(prec ) = 0.78783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6459
6.6301 2.7915 2.9573 1.3747 2.4575 2.1861 0.8847 0.8847 1.2031 1.2031
1.1876 1.0052 1.0052 0.9355 0.9355 0.9247 0.7334 0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78147.03627363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06561041
PAW double counting = 82336.15379643 -81939.64129860
entropy T*S EENTRO = 0.01281166
eigenvalues EBANDS = -5208.32348370
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47891535 eV
energy without entropy = -845.49172701 energy(sigma->0) = -845.48318590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.5531837E-04 (-0.7645702E-04)
number of electron 560.0000090 magnetization
augmentation part 41.6954487 magnetization
Broyden mixing:
rms(total) = 0.51264E-02 rms(broyden)= 0.51226E-02
rms(prec ) = 0.55581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5939
6.6317 2.5476 2.9766 1.7552 2.4840 2.1209 0.8875 0.8875 1.2293 1.2293
0.9970 0.9970 1.1213 0.9492 0.9243 0.9243 0.7152 0.4534 0.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78147.96227310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06717841
PAW double counting = 82335.29778656 -81938.78590626
entropy T*S EENTRO = 0.01360915
eigenvalues EBANDS = -5207.39917687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47886003 eV
energy without entropy = -845.49246918 energy(sigma->0) = -845.48339641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4260207E-04 (-0.2073925E-04)
number of electron 560.0000090 magnetization
augmentation part 41.6953918 magnetization
Broyden mixing:
rms(total) = 0.37703E-02 rms(broyden)= 0.37692E-02
rms(prec ) = 0.42453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5948
7.0205 3.0771 2.1837 2.1837 2.5276 2.1995 1.1863 1.1863 1.1915 1.0228
1.0228 0.9938 0.9099 0.9099 0.7935 0.8190 0.8190 0.7121 0.7121 0.4250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78148.04895198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06741676
PAW double counting = 82335.09643613 -81938.58454235
entropy T*S EENTRO = 0.01369514
eigenvalues EBANDS = -5207.31287842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47890263 eV
energy without entropy = -845.49259778 energy(sigma->0) = -845.48346768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4362
total energy-change (2. order) : 0.7592449E-04 (-0.5096251E-04)
number of electron 560.0000090 magnetization
augmentation part 41.6956068 magnetization
Broyden mixing:
rms(total) = 0.51902E-02 rms(broyden)= 0.51447E-02
rms(prec ) = 0.59395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5620
7.1404 2.2366 2.2366 3.0924 2.5173 2.2294 0.9286 0.9286 0.9893 0.9893
1.1942 1.1942 0.8152 0.8152 1.0996 1.0090 0.9178 0.9178 0.7932 0.3785
0.3785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78150.05980910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07131003
PAW double counting = 82334.24498954 -81937.73435063
entropy T*S EENTRO = 0.01666964
eigenvalues EBANDS = -5205.30755828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47882671 eV
energy without entropy = -845.49549635 energy(sigma->0) = -845.48438326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1064629E-03 (-0.4619001E-04)
number of electron 560.0000091 magnetization
augmentation part 41.6953484 magnetization
Broyden mixing:
rms(total) = 0.63912E-02 rms(broyden)= 0.63690E-02
rms(prec ) = 0.74172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
7.1875 2.2449 2.2449 3.0986 2.5068 2.3362 1.1467 1.1467 0.8404 0.8404
1.0081 1.0081 1.1580 1.1580 1.0348 1.0348 0.8896 0.8896 0.7586 0.4121
0.4121 0.3858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78150.72761823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07185571
PAW double counting = 82333.59502444 -81937.08449146
entropy T*S EENTRO = 0.01820703
eigenvalues EBANDS = -5204.64161981
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47872024 eV
energy without entropy = -845.49692728 energy(sigma->0) = -845.48478926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) : 0.2483819E-03 (-0.1272948E-04)
number of electron 560.0000091 magnetization
augmentation part 41.6955890 magnetization
Broyden mixing:
rms(total) = 0.94832E-02 rms(broyden)= 0.94596E-02
rms(prec ) = 0.11012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
7.5906 3.3064 2.0002 2.0002 2.5292 2.5292 0.7408 1.2735 1.2735 0.9180
0.9180 1.1027 1.1027 1.1076 1.1076 0.8593 0.8593 0.8435 0.8435 0.8295
0.5583 0.4155 0.4155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78151.42955363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07185130
PAW double counting = 82332.07686752 -81935.56624077
entropy T*S EENTRO = 0.02024434
eigenvalues EBANDS = -5203.94156271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47847186 eV
energy without entropy = -845.49871621 energy(sigma->0) = -845.48521998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3966
total energy-change (2. order) :-0.4767874E-03 (-0.4267495E-04)
number of electron 560.0000090 magnetization
augmentation part 41.6952063 magnetization
Broyden mixing:
rms(total) = 0.31977E-02 rms(broyden)= 0.30314E-02
rms(prec ) = 0.35492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
7.7568 3.4968 2.6155 2.6347 2.4835 1.3256 1.3256 1.3941 1.3941 1.1230
1.1230 1.0812 1.0812 0.8832 0.8832 0.9107 0.9107 0.8038 0.8038 0.7570
0.7570 0.4546 0.3954 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78149.74874455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07033054
PAW double counting = 82332.73401394 -81936.22206370
entropy T*S EENTRO = 0.01582467
eigenvalues EBANDS = -5205.61823163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47894865 eV
energy without entropy = -845.49477332 energy(sigma->0) = -845.48422354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3894
total energy-change (2. order) :-0.2968166E-03 (-0.6993353E-04)
number of electron 560.0000090 magnetization
augmentation part 41.6950744 magnetization
Broyden mixing:
rms(total) = 0.25955E-02 rms(broyden)= 0.25107E-02
rms(prec ) = 0.29499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
7.8157 3.6285 3.6424 2.7013 2.4702 1.2287 1.2287 1.4755 1.4755 1.0692
1.0692 1.0979 1.0979 0.7610 0.7610 0.8532 0.8532 0.8679 0.8679 0.8388
0.8388 0.5253 0.5253 0.4380 0.4380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78148.41426332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06980457
PAW double counting = 82334.87689163 -81938.36429797
entropy T*S EENTRO = 0.01378953
eigenvalues EBANDS = -5206.95109199
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47924547 eV
energy without entropy = -845.49303499 energy(sigma->0) = -845.48384198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4128
total energy-change (2. order) :-0.2434787E-03 (-0.5581367E-04)
number of electron 560.0000090 magnetization
augmentation part 41.6951340 magnetization
Broyden mixing:
rms(total) = 0.39501E-02 rms(broyden)= 0.39354E-02
rms(prec ) = 0.45763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5407
7.8484 4.1886 3.7388 2.7127 2.4748 1.1956 1.1956 1.6202 1.6202 0.7573
0.7573 1.0564 1.0564 1.0870 1.0870 0.8408 0.8408 0.8595 0.8595 0.8569
0.8569 0.6220 0.6220 0.4390 0.4390 0.4257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78147.20760089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06873924
PAW double counting = 82336.35871948 -81939.84557570
entropy T*S EENTRO = 0.01277574
eigenvalues EBANDS = -5208.15646890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47948895 eV
energy without entropy = -845.49226468 energy(sigma->0) = -845.48374753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) :-0.2253049E-03 (-0.3521796E-04)
number of electron 560.0000090 magnetization
augmentation part 41.6952067 magnetization
Broyden mixing:
rms(total) = 0.60424E-02 rms(broyden)= 0.60399E-02
rms(prec ) = 0.68489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
7.9456 4.6173 3.9876 2.7465 2.5065 1.7725 1.7725 1.1791 1.1791 1.0536
1.0536 1.0873 1.0873 0.8474 0.8474 0.8663 0.8663 0.8623 0.8623 0.7161
0.7161 0.6745 0.5766 0.5766 0.4740 0.4164 0.4164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78146.38071907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06806203
PAW double counting = 82337.80009970 -81941.28635286
entropy T*S EENTRO = 0.01234412
eigenvalues EBANDS = -5208.98307026
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47971425 eV
energy without entropy = -845.49205837 energy(sigma->0) = -845.48382896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1190648E-03 (-0.1247359E-04)
number of electron 560.0000090 magnetization
augmentation part 41.6950064 magnetization
Broyden mixing:
rms(total) = 0.70324E-02 rms(broyden)= 0.70321E-02
rms(prec ) = 0.78991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5114
8.0013 4.7286 4.0449 2.7686 2.5106 1.7835 1.7835 1.1754 1.1754 1.0940
1.0940 1.0611 1.0611 0.9042 0.9042 0.8536 0.8536 0.8317 0.8317 0.6211
0.6211 0.6655 0.6655 0.6739 0.4102 0.4102 0.4136 0.3784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78146.04378500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06839908
PAW double counting = 82338.33719710 -81941.82299496
entropy T*S EENTRO = 0.01221710
eigenvalues EBANDS = -5209.32078871
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47983332 eV
energy without entropy = -845.49205041 energy(sigma->0) = -845.48390568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.2864334E-04 (-0.2588868E-05)
number of electron 560.0000090 magnetization
augmentation part 41.6950676 magnetization
Broyden mixing:
rms(total) = 0.74205E-02 rms(broyden)= 0.74204E-02
rms(prec ) = 0.83040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
8.0266 4.7724 4.0908 2.7564 2.5182 1.1724 1.1724 1.7885 1.7885 0.7415
0.7415 1.0703 1.0703 1.1000 1.1000 0.8392 0.8392 0.9134 0.9134 0.8794
0.8418 0.6287 0.6287 0.6622 0.4919 0.4919 0.4526 0.4166 0.4166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78145.95448796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06835618
PAW double counting = 82338.35832473 -81941.84390763
entropy T*S EENTRO = 0.01218991
eigenvalues EBANDS = -5209.41025928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47986196 eV
energy without entropy = -845.49205187 energy(sigma->0) = -845.48392526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.1978259E-04 (-0.1551329E-06)
number of electron 560.0000090 magnetization
augmentation part 41.6950660 magnetization
Broyden mixing:
rms(total) = 0.72396E-02 rms(broyden)= 0.72396E-02
rms(prec ) = 0.81121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5220
8.0371 5.0489 4.2549 2.8223 2.5161 1.1541 1.1541 1.8095 1.8095 1.1802
1.1802 1.0813 1.0813 1.1101 1.1101 0.8427 0.8427 0.9412 0.9412 0.8845
0.8068 0.6488 0.6488 0.6930 0.6337 0.6337 0.4722 0.4722 0.4248 0.4248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78146.01466340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06867119
PAW double counting = 82338.11759364 -81941.60309980
entropy T*S EENTRO = 0.01221873
eigenvalues EBANDS = -5209.35048461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47984218 eV
energy without entropy = -845.49206090 energy(sigma->0) = -845.48391509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2211
total energy-change (2. order) :-0.4084363E-04 (-0.1809826E-05)
number of electron 560.0000090 magnetization
augmentation part 41.6949637 magnetization
Broyden mixing:
rms(total) = 0.65471E-02 rms(broyden)= 0.65471E-02
rms(prec ) = 0.75056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
8.0415 5.0189 4.2469 2.8228 2.5156 1.1550 1.1550 1.8039 1.8039 1.1695
1.1695 1.0817 1.0817 1.1100 1.1100 0.8436 0.8436 0.9398 0.9398 0.8853
0.8128 0.6469 0.6469 0.6915 0.6370 0.6370 0.0610 0.4739 0.4739 0.4250
0.4250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78145.76493118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06982323
PAW double counting = 82337.25849621 -81940.74358262
entropy T*S EENTRO = 0.01217091
eigenvalues EBANDS = -5209.60178164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47988302 eV
energy without entropy = -845.49205393 energy(sigma->0) = -845.48393999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1672415E-04 (-0.3746917E-06)
number of electron 560.0000090 magnetization
augmentation part 41.6949007 magnetization
Broyden mixing:
rms(total) = 0.66077E-02 rms(broyden)= 0.66077E-02
rms(prec ) = 0.75861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4567
8.0492 5.1286 4.2720 2.8484 2.5009 1.1516 1.1516 1.8609 1.8609 1.2504
1.2504 1.0897 1.0897 1.1091 1.1091 0.8451 0.8451 0.9486 0.9486 0.8855
0.6499 0.6499 0.8123 0.6636 0.6636 0.7052 0.1632 0.4252 0.4252 0.4381
0.4381 0.3848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78145.70348967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06979841
PAW double counting = 82337.28451469 -81940.76957498
entropy T*S EENTRO = 0.01215251
eigenvalues EBANDS = -5209.66322278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47989974 eV
energy without entropy = -845.49205225 energy(sigma->0) = -845.48395058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.2494051E-04 (-0.3620769E-06)
number of electron 560.0000090 magnetization
augmentation part 41.6948425 magnetization
Broyden mixing:
rms(total) = 0.64626E-02 rms(broyden)= 0.64626E-02
rms(prec ) = 0.74867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4336
8.0283 5.1738 4.2787 2.8383 2.5077 1.8599 1.8599 1.1509 1.1509 1.2483
1.2483 1.0853 1.0853 1.1114 1.1114 0.9478 0.9478 0.8435 0.8435 0.8891
0.2622 0.8020 0.7073 0.6460 0.6460 0.5872 0.5872 0.5218 0.5218 0.4829
0.4829 0.4258 0.4258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78145.58183457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07044938
PAW double counting = 82337.34007633 -81940.82501258
entropy T*S EENTRO = 0.01212830
eigenvalues EBANDS = -5209.78565363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47992468 eV
energy without entropy = -845.49205298 energy(sigma->0) = -845.48396745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.3442395E-04 (-0.3755443E-06)
number of electron 560.0000090 magnetization
augmentation part 41.6947999 magnetization
Broyden mixing:
rms(total) = 0.67061E-02 rms(broyden)= 0.67061E-02
rms(prec ) = 0.77640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
8.0293 5.1823 4.2816 2.8385 2.5071 1.8601 1.8601 1.1507 1.1507 1.2465
1.2465 1.0856 1.0856 1.1115 1.1115 0.9486 0.9486 0.8890 0.8441 0.8441
0.2840 0.8021 0.7071 0.6471 0.6471 0.6014 0.6014 0.5067 0.5067 0.4807
0.4807 0.4256 0.4256 0.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78145.46748493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07039534
PAW double counting = 82337.66383202 -81941.14877718
entropy T*S EENTRO = 0.01209281
eigenvalues EBANDS = -5209.89993924
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47995911 eV
energy without entropy = -845.49205192 energy(sigma->0) = -845.48399004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) :-0.1316328E-04 (-0.3967931E-06)
number of electron 560.0000090 magnetization
augmentation part 41.6947769 magnetization
Broyden mixing:
rms(total) = 0.68931E-02 rms(broyden)= 0.68931E-02
rms(prec ) = 0.79614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3933
8.0228 5.1882 4.2980 2.8433 2.5119 1.1516 1.1516 1.8695 1.8695 1.2317
1.2317 0.4888 0.4888 1.0870 1.0870 1.1158 1.1158 0.9451 0.9451 0.8489
0.8489 0.7147 0.7147 0.8922 0.8059 0.6911 0.6449 0.6449 0.6005 0.6005
0.5010 0.5010 0.4275 0.4275 0.2598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78145.42579048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07042167
PAW double counting = 82337.82431955 -81941.30925599
entropy T*S EENTRO = 0.01208050
eigenvalues EBANDS = -5209.94166960
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47997227 eV
energy without entropy = -845.49205277 energy(sigma->0) = -845.48399910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) :-0.4286303E-05 (-0.9448297E-07)
number of electron 560.0000090 magnetization
augmentation part 41.6947769 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.57275109
-Hartree energ DENC = -78145.41376456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07014068
PAW double counting = 82337.62491799 -81941.10980909
entropy T*S EENTRO = 0.01207650
eigenvalues EBANDS = -5209.95346017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.47997656 eV
energy without entropy = -845.49205306 energy(sigma->0) = -845.48400206
--------------------------------------------------------------------------------------------------------
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 -90.1901 2 -90.2303 3 -89.9832 4 -89.9862 5 -89.9248
6 -90.2035 7 -90.1907 8 -90.0792 9 -90.1762 10 -89.9729
11 -89.9658 12 -90.2655 13 -90.1934 14 -90.1144 15 -90.3260
16 -90.2096 17 -90.9735 18 -90.0005 19 -90.2138 20 -90.1734
21 -90.2428 22 -90.1181 23 -90.1073 24 -90.3023 25 -89.9856
26 -90.3972 27 -90.1715 28 -91.0195 29 -90.5743 30 -90.2708
31 -90.4531 32 -75.5025 33 -76.1667 34 -76.1075 35 -75.8768
36 -76.5132 37 -75.9852 38 -76.1017 39 -75.6799 40 -76.0697
41 -76.0567 42 -76.0761 43 -75.5853 44 -76.0984 45 -76.0916
46 -76.1048 47 -76.5017 48 -75.5264 49 -75.8676 50 -76.0619
51 -75.9573 52 -76.4963 53 -76.0755 54 -76.1167 55 -76.0001
56 -76.0615 57 -76.1290 58 -76.0600 59 -76.1780 60 -76.0303
61 -75.9936 62 -76.3266 63 -75.5338 64 -76.3458 65 -76.0916
66 -76.6964 67 -76.5620 68 -76.2739 69 -76.0699 70 -76.3667
71 -76.0794 72 -76.1702 73 -76.0614 74 -76.3293 75 -76.1670
76 -76.5147 77 -76.1932 78 -76.0573 79 -75.5559 80 -75.9578
81 -76.0527 82 -76.3339 83 -76.5589 84 -76.0896 85 -76.1125
86 -76.7146 87 -76.0612 88 -76.3343 89 -76.0482 90 -76.2531
91 -76.0801 92 -75.6287 93 -76.0978 94 -76.1224 95 -75.9706
96 -76.2112 97 -76.0681 98 -76.1426 99 -75.8614 100 -75.3768
101 -76.1517 102 -38.9892 103 -40.7361 104 -39.0269 105 -40.7123
106 -39.0027 107 -40.7757 108 -39.0335 109 -40.7759 110 -40.2257
111 -40.0964 112 -40.4024 113 -39.9987 114 -39.9724 115 -39.7651
116 -40.2406 117 -38.9293
E-fermi : -1.8006 XC(G=0): -6.1312 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7575 2.00000
3 -21.6145 2.00000
4 -21.5638 2.00000
5 -21.4889 2.00000
6 -21.4133 2.00000
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206 -4.1772 2.00000
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208 -4.1224 2.00000
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213 -3.9940 2.00000
214 -3.9544 2.00000
215 -3.9303 2.00000
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246 -3.2500 2.00000
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250 -3.1837 2.00000
251 -3.1583 2.00000
252 -3.1297 2.00000
253 -3.1192 2.00000
254 -3.0671 2.00000
255 -3.0593 2.00000
256 -3.0395 2.00000
257 -3.0274 2.00000
258 -3.0177 2.00000
259 -3.0132 2.00000
260 -2.9895 2.00000
261 -2.9631 2.00000
262 -2.9511 2.00000
263 -2.9352 2.00000
264 -2.9000 2.00000
265 -2.8512 2.00000
266 -2.8123 2.00000
267 -2.7883 2.00000
268 -2.7553 2.00000
269 -2.7460 2.00000
270 -2.6956 2.00000
271 -2.6553 2.00000
272 -2.6274 2.00000
273 -2.6132 2.00000
274 -2.5875 2.00000
275 -2.5356 2.00000
276 -2.5160 2.00001
277 -2.4600 2.00003
278 -2.4346 2.00007
279 -2.3168 2.00160
280 -1.9693 2.00062
281 2.7078 -0.00000
282 3.0807 -0.00000
283 3.6526 0.00000
284 4.0278 0.00000
285 4.3518 0.00000
286 4.3784 0.00000
287 4.4939 0.00000
288 4.6497 0.00000
289 4.7315 0.00000
290 4.8754 0.00000
291 5.0003 0.00000
292 5.0750 0.00000
293 5.1147 0.00000
294 5.2291 0.00000
295 5.2702 0.00000
296 5.3305 0.00000
297 5.3777 0.00000
298 5.3999 0.00000
299 5.5348 0.00000
300 5.5607 0.00000
301 5.6139 0.00000
302 5.7167 0.00000
303 5.7829 0.00000
304 5.8807 0.00000
305 5.9195 0.00000
306 5.9283 0.00000
307 5.9916 0.00000
308 6.0453 0.00000
309 6.0940 0.00000
310 6.1747 0.00000
311 6.2080 0.00000
312 6.2380 0.00000
313 6.3022 0.00000
314 6.3554 0.00000
315 6.3865 0.00000
316 6.4115 0.00000
317 6.4494 0.00000
318 6.4919 0.00000
319 6.5021 0.00000
320 6.5318 0.00000
321 6.6022 0.00000
322 6.6206 0.00000
323 6.6288 0.00000
324 6.6690 0.00000
325 6.6795 0.00000
326 6.7162 0.00000
327 6.7596 0.00000
328 6.7696 0.00000
329 6.8402 0.00000
330 6.8443 0.00000
331 6.8672 0.00000
332 6.9145 0.00000
333 6.9276 0.00000
334 6.9475 0.00000
335 6.9913 0.00000
336 7.0146 0.00000
337 7.0598 0.00000
338 7.0630 0.00000
339 7.1057 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1739 2.00000
2 -21.7123 2.00000
3 -21.6659 2.00000
4 -21.5955 2.00000
5 -21.5138 2.00000
6 -21.4441 2.00000
7 -21.4147 2.00000
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14 -21.2171 2.00000
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335 7.0026 0.00000
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337 7.0405 0.00000
338 7.0943 0.00000
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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
19.196 26.787 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.787 37.385 -0.003 -0.001 -0.002 -0.005 -0.003 -0.003
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-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.984 -0.000
-0.001 -0.002 0.000 -0.000 4.281 0.000 -0.000 7.984
-0.004 -0.005 7.984 -0.000 0.000 14.900 -0.001 0.000
-0.002 -0.003 -0.000 7.984 -0.000 -0.001 14.900 -0.001
-0.002 -0.003 0.000 -0.000 7.984 0.000 -0.001 14.900
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.199 0.008 0.076 -0.081 -0.005 -0.033
-7.077 3.881 -0.117 -0.004 -0.042 0.047 0.003 0.019
0.199 -0.117 5.979 0.059 -0.119 -1.968 -0.016 0.046
0.008 -0.004 0.059 6.440 0.021 -0.016 -2.147 -0.009
0.076 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.965
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-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ 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 57652.78734 57493.50818-68991.91130 -25.76462 363.46978 -98.84467
Hartree 67694.94629 67274.63843-56817.76904 26.02449 393.56414 -56.92108
E(xc) -2610.97060 -2609.56810 -2610.58182 0.74588 -0.13195 -0.36730
Local ************************117909.66971 20.40093 -772.15776 125.69438
n-local -802.57882 -794.94887 -782.63894 -10.66957 -4.20624 0.99686
augment 336.31943 331.79494 329.83348 -0.06545 1.39173 1.84132
Kinetic 10544.17759 10472.41449 10434.96274 -2.00107 20.97605 27.11422
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.7152060 -23.2160138 -44.8379796 8.6705993 2.9057524 -0.4862638
in kB -11.3187457 -16.7211397 -32.2941798 6.2449266 2.0928438 -0.3502274
external PRESSURE = -20.1113551 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
-----------------------------------------------------------------------------------------------
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0.178E+02 0.108E+03 -.934E+03 -.195E+02 -.111E+03 0.950E+03 0.175E+01 0.315E+01 -.162E+02 0.570E-01 0.693E-01 0.138E+00
-.202E+01 0.407E+01 -.484E+03 -.193E+02 0.195E+02 0.476E+03 0.212E+02 -.236E+02 0.763E+01 0.507E-01 0.224E-01 0.889E-01
-.892E+02 -.169E+03 -.947E+03 0.116E+03 0.161E+03 0.974E+03 -.267E+02 0.740E+01 -.273E+02 -.343E-01 -.446E-01 0.670E-01
-.885E+02 0.776E+01 -.924E+03 0.110E+03 0.232E+02 0.934E+03 -.218E+02 -.310E+02 -.104E+02 -.122E-01 0.215E-01 0.878E-01
0.960E+02 -.156E+03 -.717E+03 -.105E+03 0.181E+03 0.693E+03 0.921E+01 -.243E+02 0.243E+02 -.920E-03 0.286E-02 0.825E-01
-.954E+02 0.415E+02 -.922E+03 0.742E+02 -.541E+02 0.950E+03 0.217E+02 0.127E+02 -.271E+02 -.348E-01 0.477E-01 0.207E-01
0.155E+03 -.880E+02 -.846E+03 -.175E+03 0.649E+02 0.842E+03 0.183E+02 0.225E+02 0.187E+01 0.939E-01 -.373E-01 0.154E-01
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.393E-03 0.118E-02 -.509E-02
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.785E-04 -.894E-04 -.503E-02
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.447E-03 0.794E-03 -.528E-02
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.153E-04 -.177E-03 -.510E-02
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.354E-03 0.903E-03 -.509E-02
-.410E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.715E-04 -.214E-05 -.528E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.373E-03 0.762E-03 -.523E-02
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.736E-04 -.189E-03 -.532E-02
-.328E+02 0.409E+02 -.278E+02 0.385E+02 -.443E+02 0.233E+02 -.566E+01 0.327E+01 0.446E+01 0.787E-02 -.525E-03 0.775E-02
0.461E+02 0.546E+02 -.962E+02 -.519E+02 -.592E+02 0.929E+02 0.581E+01 0.461E+01 0.329E+01 -.682E-02 -.510E-02 0.938E-02
0.467E+02 -.776E+02 -.145E+03 -.517E+02 0.843E+02 0.144E+03 0.498E+01 -.665E+01 0.592E+00 -.345E-02 -.498E-02 0.100E-01
-.236E+02 0.752E+02 -.161E+03 0.260E+02 -.829E+02 0.162E+03 -.238E+01 0.773E+01 -.391E+00 -.140E-02 0.380E-02 0.148E-01
0.363E+02 -.375E+01 -.194E+03 -.410E+02 0.106E+01 0.201E+03 0.492E+01 0.259E+01 -.615E+01 -.754E-03 0.183E-03 0.126E-01
-.935E+02 -.185E+02 -.148E+03 0.102E+03 0.205E+02 0.148E+03 -.815E+01 -.205E+01 0.889E-01 -.488E-01 -.106E-01 0.526E-02
-.302E+02 -.386E+02 -.181E+03 0.350E+02 0.411E+02 0.187E+03 -.468E+01 -.177E+01 -.669E+01 0.556E-02 -.141E-01 -.204E-01
0.458E+02 -.678E+02 -.118E+03 -.471E+02 0.695E+02 0.117E+03 0.169E+01 -.190E+01 0.334E+01 0.144E-01 -.124E-01 0.225E-01
-----------------------------------------------------------------------------------------------
-.119E+03 -.832E+02 0.746E+02 0.192E-12 0.639E-12 -.215E-11 0.119E+03 0.832E+02 -.758E+02 0.150E+00 0.346E-01 0.122E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.001074 0.084699 0.162878
3.61639 1.20186 7.19583 -0.061446 -0.050032 0.017223
2.95616 0.86517 14.26449 -0.130646 -0.205557 0.055803
0.95336 3.86737 3.50655 -0.010736 -0.029947 0.063020
0.88511 3.71588 10.83686 -0.094776 0.453665 -0.462833
3.39957 3.60760 5.35624 -0.008542 0.011047 0.005529
3.34475 3.37957 12.57394 0.107117 0.126647 -0.106544
1.23036 6.14443 8.94875 -0.104091 -0.193672 0.298178
3.67381 6.07690 7.18436 -0.019690 0.002561 0.131519
3.22861 5.75636 14.46393 0.138367 -0.043133 0.118056
1.08088 8.72505 3.43409 -0.001262 -0.005473 0.050617
0.83505 8.52989 10.86021 0.303680 -0.191172 0.030138
3.47900 8.48857 5.35309 -0.010573 -0.035273 0.016059
3.34943 8.17571 12.63461 0.046530 0.012489 -0.057488
6.06295 1.68164 9.06016 0.029408 -0.034330 -0.113170
8.44711 0.95776 7.22042 0.072559 -0.017642 -0.015147
7.90892 1.19681 14.45946 0.113634 0.038804 -0.033243
5.78885 3.58967 3.47989 0.043884 -0.031780 0.074603
5.82152 4.13223 10.79981 -0.255497 0.815883 -0.101534
8.22723 3.38064 5.37634 0.024783 0.042159 0.003790
8.14567 3.44232 12.55958 0.019380 0.046752 -0.017543
6.13485 6.60862 9.02305 -0.060341 -0.057994 0.205919
8.50944 5.88563 7.14719 0.062243 0.034648 0.111097
7.94419 6.39961 15.26559 -0.125545 -0.008343 0.027353
5.86005 8.46696 3.45793 0.044949 0.001709 0.094566
5.72428 9.00627 10.85230 0.395090 -0.681555 0.702849
8.32562 8.27961 5.30484 0.004265 0.005181 -0.015673
8.17465 8.33626 12.77179 -0.019650 0.179808 -0.136537
9.39743 3.77496 15.24864 0.047976 -0.056464 -0.042039
5.26561 2.15950 15.23733 -0.169908 0.027706 0.021170
5.52759 5.02454 16.54552 0.401762 -0.230874 0.165043
0.67119 0.16173 2.42132 -0.009047 -0.011363 -0.015045
0.76780 0.29346 10.27278 -0.102286 0.017896 -0.085138
2.91128 2.35946 6.28834 0.001426 0.029083 -0.008972
2.94545 1.82903 12.94706 -0.083814 -0.167667 -0.153330
1.47831 2.63152 2.52086 0.011144 0.027828 -0.021446
1.49556 2.70844 9.72226 -0.022202 -0.177055 -0.121359
4.04844 4.78404 6.27610 0.020830 -0.095915 -0.052038
3.48859 4.25239 13.94540 -0.149102 -0.005384 -0.150949
4.50654 3.02370 4.31286 0.047928 -0.020429 -0.033182
4.34341 3.66693 11.26079 -0.478714 -0.670193 1.222302
2.14386 4.25717 4.55451 -0.059938 0.023841 -0.025029
1.91156 3.96321 12.03483 -0.021584 0.016198 -0.032838
2.57870 0.69806 8.34730 0.042433 -0.004114 -0.058630
1.47299 0.69857 14.92183 -0.089938 -0.013578 0.009952
0.11021 1.42344 7.87481 -0.052434 0.020823 -0.066822
8.72964 2.25336 15.42561 0.020515 -0.006290 0.030383
0.46855 5.08377 2.57039 -0.003657 -0.000095 -0.008232
0.66453 5.14960 10.10374 -0.251184 0.167868 -0.468654
2.97805 7.24526 6.28421 -0.017531 0.071240 -0.052714
3.71085 6.71441 13.22574 0.050740 -0.084246 -0.012632
1.58928 7.44464 2.49881 0.009563 -0.014038 -0.018117
1.37728 7.59736 9.65529 -0.031728 0.095763 -0.028664
4.08337 9.68223 6.28579 0.019374 -0.051681 -0.023467
3.64955 9.20109 13.85457 0.030537 0.068073 0.029227
4.61780 7.90053 4.34818 0.034357 0.003629 -0.018734
4.25961 8.49336 11.33067 0.215730 0.025682 -0.165792
2.24916 9.12422 4.50229 -0.043400 0.026034 -0.018464
1.80156 8.41405 12.17036 0.026599 -0.063900 0.022268
2.67365 5.63953 8.39714 0.073802 0.020804 -0.106250
0.25361 6.27231 7.66067 -0.029779 0.057886 -0.115051
8.97954 5.24164 15.90643 0.197026 0.028659 0.143200
5.41072 9.63904 2.44869 0.005427 -0.010648 -0.025132
5.58200 0.79556 10.34351 0.081093 -0.035842 0.202077
7.93904 1.91280 6.00913 -0.029609 0.045435 -0.005725
7.63948 1.95549 13.02780 -0.039033 0.002127 0.015279
6.31234 2.32119 2.53686 -0.015801 0.012983 -0.019468
6.39338 3.17739 9.61049 0.080723 -0.081314 0.136828
8.53974 4.34863 6.64330 -0.014280 -0.109374 -0.079089
8.96970 4.18238 13.72646 0.041803 -0.030092 -0.020591
9.47558 3.22251 4.35528 0.074318 -0.024809 -0.043532
9.19630 3.19497 11.41241 1.142822 -0.314731 -1.787145
6.95325 3.96298 4.55802 -0.066172 0.016825 -0.030004
6.85797 4.25183 12.05188 -0.020635 0.008571 -0.043265
7.36775 0.96360 8.43014 -0.066949 0.019139 0.031187
6.48968 1.02046 15.27439 0.079024 -0.111968 0.045202
4.92637 1.82554 7.91693 0.044551 0.008794 0.036566
3.83366 1.44557 15.51760 -0.063243 -0.032589 -0.001040
5.37401 4.77851 2.47698 -0.008455 0.011658 -0.046166
5.70209 5.65574 10.26315 -0.190837 0.082337 -0.377467
8.02405 6.79255 5.89061 -0.034712 0.059910 -0.041841
8.12830 6.99813 13.72435 0.121980 -0.009564 0.012459
6.35244 7.18407 2.51896 0.010642 0.006249 -0.023223
6.29235 8.10836 9.62738 -0.005416 0.095301 -0.106488
8.64195 9.21814 6.59683 0.008117 -0.049364 -0.027169
8.62346 9.54012 13.91440 -0.123853 0.025705 0.093577
9.57290 8.14634 4.28435 0.084503 -0.022630 -0.031523
9.10077 8.08767 11.38626 -0.759081 0.355476 1.790607
7.05564 8.87635 4.48975 -0.082160 0.044351 -0.049486
6.73483 8.83841 12.16459 -0.032396 -0.007575 -0.036097
7.53745 6.07474 8.42896 0.000272 -0.015935 -0.053824
6.49560 5.69959 15.34488 -0.257717 -0.302082 0.160447
5.04257 6.65376 7.83014 -0.021915 0.016830 -0.093785
4.14148 5.76497 15.84842 -0.690117 0.612147 0.131763
5.35211 3.40667 16.23511 0.177003 0.201998 0.184699
5.27317 2.63028 13.65716 -0.047470 0.047019 -0.127638
8.08306 7.59419 16.37777 0.214214 0.134873 0.106434
1.18055 3.56829 15.76744 -0.071228 0.007392 -0.025102
1.71792 6.30180 14.75313 0.161754 0.103515 0.054518
6.49025 4.92447 17.91569 0.393977 0.141695 0.021519
4.33481 5.84915 18.12111 -1.228771 -0.569055 -2.102014
0.97890 1.10553 2.51757 0.002264 -0.015948 -0.005073
1.91994 2.91559 1.70414 0.006381 -0.015634 0.007896
0.90863 5.97807 2.57133 0.006381 0.001978 0.000457
2.02044 7.69333 1.66475 -0.002065 -0.012007 0.025507
5.74587 0.83143 2.53578 0.004709 -0.011973 -0.019804
6.68857 2.58671 1.68167 0.002766 -0.010941 0.011346
5.74850 5.70069 2.54215 0.013587 0.011463 0.000245
6.74205 7.43679 1.66582 0.009072 -0.018106 0.020773
5.98493 2.21333 13.12772 0.054088 -0.061126 -0.080731
0.78681 0.14236 14.50163 0.036540 0.036786 0.005888
7.49212 8.35747 16.28027 -0.001979 0.063633 -0.004712
1.44722 2.62477 15.80083 -0.013581 0.047619 -0.013536
1.15970 5.97958 15.48131 0.126364 -0.100704 0.137356
7.42634 5.16354 17.87346 0.265378 -0.018838 -0.267336
4.87996 6.10016 18.88488 0.080586 0.708448 -0.476026
3.98385 6.33571 17.18560 0.417467 -0.263286 1.981961
-----------------------------------------------------------------------------------
total drift: 0.066052 0.065724 0.028092
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.4799765581 eV
energy without entropy= -845.4920530571 energy(sigma->0) = -845.48400206
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.992 0.509 2.133
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.607 0.933 0.478 2.017
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.970 0.495 2.087
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.624 0.988 0.519 2.131
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.952 0.476 2.049
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.600 0.894 0.434 1.928
29 0.623 0.958 0.476 2.057
30 0.626 0.981 0.502 2.109
31 0.593 0.876 0.430 1.899
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.988 0.006 4.229
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 4.233
39 1.237 3.005 0.006 4.248
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 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.238 2.972 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.991 0.006 4.232
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 2.991 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.954 0.006 4.200
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 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.997 0.007 4.245
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 4.241
75 1.232 3.004 0.005 4.241
76 1.240 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.975 0.008 4.226
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.971 0.005 4.205
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.945 0.005 4.184
87 1.229 3.009 0.004 4.242
88 1.238 2.957 0.006 4.201
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.212
91 1.231 3.007 0.005 4.244
92 1.240 2.978 0.006 4.224
93 1.231 3.007 0.005 4.242
94 1.234 2.977 0.005 4.216
95 1.229 2.998 0.005 4.232
96 1.245 2.986 0.011 4.242
97 1.243 2.958 0.011 4.212
98 1.245 2.955 0.011 4.212
99 1.240 2.966 0.010 4.217
100 1.246 2.949 0.010 4.206
101 1.239 2.933 0.010 4.182
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.160
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.155 0.006 0.000 0.161
116 0.151 0.006 0.000 0.157
117 0.111 0.004 0.000 0.116
--------------------------------------------------
tot 108.05 239.28 16.09 363.41
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1107.364
User time (sec): 849.494
System time (sec): 257.870
Elapsed time (sec): 1107.947
Maximum memory used (kb): 957120.
Average memory used (kb): N/A
Minor page faults: 383376
Major page faults: 0
Voluntary context switches: 30576