./iterations/neb0_image07_iter51_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 13:13:29
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 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.349 0.537- 39 1.63 43 1.64 35 1.65 41 1.66
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.595 0.614- 39 1.61 99 1.63 51 1.63 94 1.63
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 0.618- 66 1.65 47 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.659 0.654- 92 1.63 97 1.64 82 1.67 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.963 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.539 0.226 0.652- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.594 0.505 0.719- 95 1.65 92 1.66 100 1.68 101 1.69
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 0.189 0.553- 3 1.64 7 1.65
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.354 0.441 0.595- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.66
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.407 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.231 0.658- 17 1.65 29 1.67
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.375 0.689 0.561- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.945 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.866 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.921 0.539 0.679- 29 1.67 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.201 0.556- 21 1.64 17 1.65
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.109 0.653- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.663- 30 1.63 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.825 0.718 0.587- 28 1.66 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.881 0.978 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.69
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.907 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.663 0.587 0.664- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.610 0.673- 117 0.96 10 1.63
95 0.548 0.351 0.697- 30 1.61 31 1.65
96 0.541 0.276 0.585- 110 0.98 30 1.66
97 0.834 0.784 0.700- 112 0.97 24 1.64
98 0.120 0.368 0.673- 113 0.98 29 1.62
99 0.161 0.649 0.625- 114 0.98 10 1.63
100 0.719 0.465 0.765- 115 0.97 31 1.68
101 0.488 0.586 0.765- 116 0.97 31 1.69
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.612 0.229 0.562- 96 0.98
111 0.081 0.016 0.619- 45 0.98
112 0.769 0.860 0.696- 97 0.97
113 0.147 0.271 0.674- 98 0.98
114 0.112 0.616 0.659- 99 0.98
115 0.796 0.528 0.767- 100 0.97
116 0.525 0.585 0.804- 101 0.97
117 0.374 0.654 0.708- 94 0.96
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)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.303292540 0.089694910 0.609417090
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342281830 0.349137950 0.536709910
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.317726590 0.595345130 0.614258490
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341538170 0.841532080 0.538791990
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.810657640 0.123892680 0.617525980
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833741150 0.353752460 0.536056390
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.811897800 0.658576460 0.653830880
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835801730 0.856060930 0.545364830
0.963177290 0.387968550 0.650736570
0.539335630 0.225843410 0.652316530
0.593850410 0.504586210 0.719027430
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303338980 0.188815990 0.552873160
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.354119020 0.440641070 0.594708410
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193774480 0.406941800 0.514007670
0.262802610 0.072679470 0.356440280
0.150576570 0.073154860 0.637462240
0.009476160 0.147120430 0.336272340
0.896650310 0.231118500 0.658431270
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.374604280 0.689089650 0.561488760
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.374210330 0.945257370 0.591501090
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182181260 0.865939840 0.519843920
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.921440460 0.539270030 0.678968220
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.781541410 0.201091110 0.556230650
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918204970 0.429191100 0.585903840
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701780480 0.437141680 0.514524450
0.754273190 0.099930330 0.359976310
0.665663070 0.108573470 0.653272940
0.503729170 0.188385610 0.338070050
0.392599670 0.150391630 0.663179360
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825335380 0.718038500 0.587002770
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.881090380 0.978376010 0.594665090
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688374720 0.907473090 0.519269650
0.771688900 0.624455430 0.359925960
0.663119970 0.586617490 0.663928590
0.515654500 0.683876040 0.334365410
0.405152030 0.609613910 0.673493890
0.548142390 0.350581410 0.697289120
0.541402760 0.276443070 0.584845850
0.833715690 0.783753030 0.699868990
0.119881680 0.367577730 0.672716570
0.161303000 0.649135260 0.625161970
0.718796310 0.465323490 0.765416270
0.488223110 0.586251200 0.765198430
0.098625120 0.114495670 0.107600670
0.195198160 0.300251150 0.072880080
0.091413320 0.614534830 0.109895630
0.205512110 0.790561300 0.071198730
0.587829850 0.086366450 0.108377980
0.684573310 0.266499460 0.071920950
0.588100160 0.586068750 0.108649990
0.690062020 0.764233520 0.071244260
0.612135180 0.229211810 0.562163580
0.081433400 0.015898310 0.618812910
0.769486030 0.859534810 0.695802910
0.147261470 0.270815860 0.673916070
0.111599760 0.615622060 0.658524790
0.796408290 0.527519050 0.767086850
0.525486720 0.585027370 0.803599560
0.373855870 0.654430740 0.707506310
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)
0.12362502 0.13048221 0.38615456
0.36929417 0.12438076 0.30729030
0.30329254 0.08969491 0.60941709
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34228183 0.34913795 0.53670991
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31772659 0.59534513 0.61425849
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34153817 0.84153208 0.53879199
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81065764 0.12389268 0.61752598
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83374115 0.35375246 0.53605639
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81189780 0.65857646 0.65383088
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83580173 0.85606093 0.54536483
0.96317729 0.38796855 0.65073657
0.53933563 0.22584341 0.65231653
0.59385041 0.50458621 0.71902743
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30333898 0.18881599 0.55287316
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35411902 0.44064107 0.59470841
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19377448 0.40694180 0.51400767
0.26280261 0.07267947 0.35644028
0.15057657 0.07315486 0.63746224
0.00947616 0.14712043 0.33627234
0.89665031 0.23111850 0.65843127
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37460428 0.68908965 0.56148876
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37421033 0.94525737 0.59150109
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18218126 0.86593984 0.51984392
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92144046 0.53927003 0.67896822
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78154141 0.20109111 0.55623065
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91820497 0.42919110 0.58590384
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70178048 0.43714168 0.51452445
0.75427319 0.09993033 0.35997631
0.66566307 0.10857347 0.65327294
0.50372917 0.18838561 0.33807005
0.39259967 0.15039163 0.66317936
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82533538 0.71803850 0.58700277
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88109038 0.97837601 0.59466509
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68837472 0.90747309 0.51926965
0.77168890 0.62445543 0.35992596
0.66311997 0.58661749 0.66392859
0.51565450 0.68387604 0.33436541
0.40515203 0.60961391 0.67349389
0.54814239 0.35058141 0.69728912
0.54140276 0.27644307 0.58484585
0.83371569 0.78375303 0.69986899
0.11988168 0.36757773 0.67271657
0.16130300 0.64913526 0.62516197
0.71879631 0.46532349 0.76541627
0.48822311 0.58625120 0.76519843
0.09862512 0.11449567 0.10760067
0.19519816 0.30025115 0.07288008
0.09141332 0.61453483 0.10989563
0.20551211 0.79056130 0.07119873
0.58782985 0.08636645 0.10837798
0.68457331 0.26649946 0.07192095
0.58810016 0.58606875 0.10864999
0.69006202 0.76423352 0.07124426
0.61213518 0.22921181 0.56216358
0.08143340 0.01589831 0.61881291
0.76948603 0.85953481 0.69580291
0.14726147 0.27081586 0.67391607
0.11159976 0.61562206 0.65852479
0.79640829 0.52751905 0.76708685
0.52548672 0.58502737 0.80359956
0.37385587 0.65443074 0.70750631
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95537956 0.87401591 14.27722857
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33530368 3.40211191 12.57386802
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.09602957 5.80123346 14.39065134
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32805722 8.20015788 12.62264633
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.89930745 1.20724992 14.46720105
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12424056 3.44707717 12.55855757
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.91139197 6.41737977 15.31774063
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14431951 8.34173164 12.77663272
9.38550773 3.78048970 15.24524813
5.25545897 2.20069046 15.28226292
5.78666843 4.91684950 16.84514454
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95583209 1.83988343 12.95253547
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.45064905 4.29374759 13.93263832
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88820054 3.96537112 12.04200721
2.56083273 0.70821201 8.35056882
1.46726628 0.71284437 14.93426137
0.09233874 1.43358855 7.87808077
8.73724755 2.25209262 15.42551710
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.65026398 6.71471006 13.15437899
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64642520 9.21089030 13.85749826
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77523250 8.43799490 12.17873701
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.97881070 5.25481974 15.90665019
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.61558959 1.95949612 13.03119367
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94728305 4.18217542 13.72636767
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83837357 4.25964842 12.05411417
7.34987933 0.97375311 8.43340980
6.48643397 1.05797464 15.30466939
4.90849823 1.83568967 7.92019695
3.82561682 1.46546417 15.53675383
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04233205 6.99679692 13.75211305
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.58562661 9.53360892 13.93162344
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70774355 8.84270818 12.16528319
7.51958358 6.08489354 8.43223021
6.46165319 5.71618854 15.55430655
5.02470246 6.66390697 7.83340583
3.94793103 5.94027302 15.77839934
5.34127485 3.41617745 16.33586637
5.27560174 2.69374974 13.70158142
8.12399247 7.63714033 16.39630674
1.16816545 3.58179503 15.76018853
1.57178805 6.32538170 14.64609458
7.00418126 4.53426099 17.93192744
4.75740222 5.71261929 17.92682395
0.96103473 1.11568245 2.52083406
1.90207333 2.92574329 1.70741119
0.89076064 5.98822403 2.57459965
2.00257576 7.70348229 1.66802106
5.72800216 0.84158233 2.53904463
6.67070140 2.59685602 1.68494100
5.73063615 5.71084144 2.54541720
6.72418514 7.44693597 1.66908773
5.96484108 2.23351322 13.17018846
0.79351311 0.15491822 14.49735084
7.49811811 8.37558224 16.30104792
1.43496289 2.63891640 15.78829003
1.08746377 5.99881835 15.42770805
7.76045723 5.14031443 17.97106525
5.12051076 5.70069390 18.82647334
3.64297123 6.37698255 16.57523143
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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 1360 (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) : 0.4237818E+04 (-0.2386356E+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 = 46032.05626339
-Hartree energ DENC = -76138.06159335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08626274
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02280958
eigenvalues EBANDS = -1929.30005383
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.81798577 eV
energy without entropy = 4237.84079535 energy(sigma->0) = 4237.82558897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4664863E+04 (-0.4567191E+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 = 46032.05626339
-Hartree energ DENC = -76138.06159335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08626274
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01419913
eigenvalues EBANDS = -6594.19960279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.04455448 eV
energy without entropy = -427.05875361 energy(sigma->0) = -427.04928752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5156229E+03 (-0.5133724E+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 = 46032.05626339
-Hartree energ DENC = -76138.06159335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08626274
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07871065
eigenvalues EBANDS = -7109.88706091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.66750108 eV
energy without entropy = -942.74621173 energy(sigma->0) = -942.69373796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1233882E+02 (-0.1229186E+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 = 46032.05626339
-Hartree energ DENC = -76138.06159335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08626274
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08600438
eigenvalues EBANDS = -7122.23317271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.00631914 eV
energy without entropy = -955.09232352 energy(sigma->0) = -955.03498727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4051683E+00 (-0.4046139E+00)
number of electron 560.0000361 magnetization
augmentation part 51.8982461 magnetization
Broyden mixing:
rms(total) = 0.81205E+01 rms(broyden)= 0.81149E+01
rms(prec ) = 0.84327E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -76138.06159335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08626274
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08376269
eigenvalues EBANDS = -7122.63609936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.41148748 eV
energy without entropy = -955.49525017 energy(sigma->0) = -955.43940838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080765E+03 (-0.4707113E+02)
number of electron 560.0000313 magnetization
augmentation part 42.2607153 magnetization
Broyden mixing:
rms(total) = 0.37603E+01 rms(broyden)= 0.37579E+01
rms(prec ) = 0.37940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
1.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -77460.22948134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.92780862
PAW double counting = 45871.97719765 -45475.34748732
entropy T*S EENTRO = 0.11558832
eigenvalues EBANDS = -5752.55205591
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.33499559 eV
energy without entropy = -847.45058391 energy(sigma->0) = -847.37352503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5024349E+00 (-0.1482009E+01)
number of electron 560.0000309 magnetization
augmentation part 41.5744394 magnetization
Broyden mixing:
rms(total) = 0.14712E+01 rms(broyden)= 0.14709E+01
rms(prec ) = 0.14995E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
1.2828 1.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -77679.28969022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.07154044
PAW double counting = 65451.10809293 -65054.17217394
entropy T*S EENTRO = 0.01673171
eigenvalues EBANDS = -5544.34049598
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83256068 eV
energy without entropy = -846.84929239 energy(sigma->0) = -846.83813792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3505195E+00 (-0.1138333E+00)
number of electron 560.0000311 magnetization
augmentation part 41.7752000 magnetization
Broyden mixing:
rms(total) = 0.58834E+00 rms(broyden)= 0.58832E+00
rms(prec ) = 0.60645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5544
1.0939 1.0939 2.4756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -77784.92077129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.15298815
PAW double counting = 75755.51746917 -75358.59831191
entropy T*S EENTRO = 0.01352280
eigenvalues EBANDS = -5442.42037249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48204119 eV
energy without entropy = -846.49556399 energy(sigma->0) = -846.48654879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7401500E-01 (-0.5025169E-01)
number of electron 560.0000311 magnetization
augmentation part 41.7158713 magnetization
Broyden mixing:
rms(total) = 0.98526E-01 rms(broyden)= 0.98432E-01
rms(prec ) = 0.11254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4565
2.5108 1.2713 0.9716 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -77914.39177643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84481007
PAW double counting = 83286.48096548 -82890.11300555
entropy T*S EENTRO = 0.03097241
eigenvalues EBANDS = -5318.03342655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40802618 eV
energy without entropy = -846.43899859 energy(sigma->0) = -846.41835032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.1897832E-01 (-0.6794504E-02)
number of electron 560.0000309 magnetization
augmentation part 41.6761098 magnetization
Broyden mixing:
rms(total) = 0.81031E-01 rms(broyden)= 0.80815E-01
rms(prec ) = 0.96905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2965
2.5290 1.4064 0.9973 0.9973 0.5526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -77942.18532233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42466500
PAW double counting = 82957.11294979 -82560.74053392
entropy T*S EENTRO = 0.07200354
eigenvalues EBANDS = -5290.84624433
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38904786 eV
energy without entropy = -846.46105141 energy(sigma->0) = -846.41304904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) : 0.2190617E-01 (-0.1742399E-02)
number of electron 560.0000309 magnetization
augmentation part 41.6789698 magnetization
Broyden mixing:
rms(total) = 0.66952E-01 rms(broyden)= 0.66885E-01
rms(prec ) = 0.83398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2408
2.5290 1.4473 0.9986 0.9986 0.7355 0.7355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -77950.72100340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53613143
PAW double counting = 82820.89379379 -82424.47750395
entropy T*S EENTRO = 0.10488666
eigenvalues EBANDS = -5282.47688061
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36714170 eV
energy without entropy = -846.47202836 energy(sigma->0) = -846.40210392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3957
total energy-change (2. order) : 0.4702921E-02 (-0.7884648E-02)
number of electron 560.0000310 magnetization
augmentation part 41.6821398 magnetization
Broyden mixing:
rms(total) = 0.94708E-01 rms(broyden)= 0.94207E-01
rms(prec ) = 0.11048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
2.5365 1.4678 1.0095 0.7975 0.7860 0.7860 0.3007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -77958.86174355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60020773
PAW double counting = 82701.13201742 -82304.68577403
entropy T*S EENTRO = 0.11512722
eigenvalues EBANDS = -5274.43570795
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36243877 eV
energy without entropy = -846.47756600 energy(sigma->0) = -846.40081451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.7923171E-02 (-0.3648845E-02)
number of electron 560.0000310 magnetization
augmentation part 41.6841408 magnetization
Broyden mixing:
rms(total) = 0.55354E-01 rms(broyden)= 0.54904E-01
rms(prec ) = 0.69457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1225
2.6035 1.8784 1.1138 1.1138 1.0273 0.4840 0.4840 0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -77965.49398199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64308605
PAW double counting = 82616.06247431 -82219.58661617
entropy T*S EENTRO = 0.11568614
eigenvalues EBANDS = -5267.86859833
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35451560 eV
energy without entropy = -846.47020175 energy(sigma->0) = -846.39307765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) :-0.1985142E-02 (-0.4615292E-02)
number of electron 560.0000310 magnetization
augmentation part 41.6879515 magnetization
Broyden mixing:
rms(total) = 0.89644E-01 rms(broyden)= 0.89176E-01
rms(prec ) = 0.10536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1094
2.5978 1.9995 1.1695 1.1695 1.0732 0.6792 0.5607 0.5607 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -77983.16825986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76879838
PAW double counting = 82441.60918378 -82045.07683652
entropy T*S EENTRO = 0.13159141
eigenvalues EBANDS = -5250.39441232
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35650075 eV
energy without entropy = -846.48809215 energy(sigma->0) = -846.40036455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.1015091E-01 (-0.1376031E-02)
number of electron 560.0000309 magnetization
augmentation part 41.6828803 magnetization
Broyden mixing:
rms(total) = 0.60044E-01 rms(broyden)= 0.59875E-01
rms(prec ) = 0.69380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0604
2.5876 2.0057 1.2086 1.2086 1.0709 0.7815 0.5301 0.5301 0.4914 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -77993.00342974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82840084
PAW double counting = 82367.96807800 -81971.41862423
entropy T*S EENTRO = 0.13540087
eigenvalues EBANDS = -5240.62960996
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34634983 eV
energy without entropy = -846.48175071 energy(sigma->0) = -846.39148346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.1262009E-02 (-0.6607087E-03)
number of electron 560.0000310 magnetization
augmentation part 41.6826240 magnetization
Broyden mixing:
rms(total) = 0.38166E-01 rms(broyden)= 0.38019E-01
rms(prec ) = 0.49062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1097
2.5792 2.3021 1.4122 1.4122 1.0631 1.0631 0.7262 0.5129 0.5129 0.4361
0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -77996.77685359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84507492
PAW double counting = 82351.56984777 -81955.01380870
entropy T*S EENTRO = 0.13490188
eigenvalues EBANDS = -5236.87768449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34508783 eV
energy without entropy = -846.47998971 energy(sigma->0) = -846.39005512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) : 0.2435810E-03 (-0.9855743E-03)
number of electron 560.0000309 magnetization
augmentation part 41.6833973 magnetization
Broyden mixing:
rms(total) = 0.21856E-01 rms(broyden)= 0.21344E-01
rms(prec ) = 0.27982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1386
2.6266 2.6266 1.5023 1.5023 1.0921 1.0921 0.7797 0.7797 0.5203 0.5203
0.4346 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -78006.69785019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88439414
PAW double counting = 82324.58821969 -81928.01792689
entropy T*S EENTRO = 0.13617709
eigenvalues EBANDS = -5227.01129246
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34484424 eV
energy without entropy = -846.48102133 energy(sigma->0) = -846.39023661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.2296642E-02 (-0.3936080E-03)
number of electron 560.0000309 magnetization
augmentation part 41.6810809 magnetization
Broyden mixing:
rms(total) = 0.13291E-01 rms(broyden)= 0.13216E-01
rms(prec ) = 0.17924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
2.7005 2.7005 1.5816 1.5816 1.0982 1.0982 0.9052 0.9052 0.5119 0.5119
0.5677 0.4407 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -78018.02646987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93293223
PAW double counting = 82312.29331753 -81915.71658262
entropy T*S EENTRO = 0.14138427
eigenvalues EBANDS = -5215.74515681
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34714089 eV
energy without entropy = -846.48852516 energy(sigma->0) = -846.39426898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1856447E-02 (-0.2440733E-03)
number of electron 560.0000309 magnetization
augmentation part 41.6812697 magnetization
Broyden mixing:
rms(total) = 0.10760E-01 rms(broyden)= 0.10651E-01
rms(prec ) = 0.14173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1385
3.1802 2.6316 1.5702 1.5702 1.1393 1.1393 0.8553 0.8553 0.6735 0.6735
0.5109 0.5109 0.4419 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -78022.64362788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94363429
PAW double counting = 82324.02253772 -81927.44545349
entropy T*S EENTRO = 0.14198993
eigenvalues EBANDS = -5211.14151228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34899733 eV
energy without entropy = -846.49098726 energy(sigma->0) = -846.39632731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1737594E-02 (-0.8111947E-04)
number of electron 560.0000309 magnetization
augmentation part 41.6814182 magnetization
Broyden mixing:
rms(total) = 0.76237E-02 rms(broyden)= 0.76056E-02
rms(prec ) = 0.99353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
3.4207 2.6165 1.8793 1.3343 1.3343 1.0797 0.9977 0.9977 0.8486 0.8486
0.5108 0.5108 0.5166 0.4433 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -78027.11527106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95581488
PAW double counting = 82323.80810052 -81927.22762020
entropy T*S EENTRO = 0.14297524
eigenvalues EBANDS = -5206.68816869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35073493 eV
energy without entropy = -846.49371016 energy(sigma->0) = -846.39839334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2304912E-02 (-0.6356907E-04)
number of electron 560.0000309 magnetization
augmentation part 41.6822372 magnetization
Broyden mixing:
rms(total) = 0.72780E-02 rms(broyden)= 0.72477E-02
rms(prec ) = 0.88293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
4.1853 2.5864 2.2041 1.5427 1.5427 1.0712 1.0357 1.0357 0.8518 0.8518
0.5114 0.5114 0.6994 0.4821 0.4457 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -78030.94833499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95995040
PAW double counting = 82346.56990845 -81949.99018037
entropy T*S EENTRO = 0.14271372
eigenvalues EBANDS = -5202.86053143
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35303984 eV
energy without entropy = -846.49575356 energy(sigma->0) = -846.40061108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1827054E-02 (-0.2517058E-04)
number of electron 560.0000309 magnetization
augmentation part 41.6820054 magnetization
Broyden mixing:
rms(total) = 0.37330E-02 rms(broyden)= 0.37160E-02
rms(prec ) = 0.48159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
4.9461 2.5908 2.1676 1.4627 1.4627 0.9514 0.9514 1.2000 1.0889 1.0889
0.5115 0.5115 0.8199 0.6777 0.4854 0.4435 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -78034.22336583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96669244
PAW double counting = 82358.75109385 -81962.17353494
entropy T*S EENTRO = 0.14332681
eigenvalues EBANDS = -5199.59251360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35486689 eV
energy without entropy = -846.49819370 energy(sigma->0) = -846.40264250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.9806674E-03 (-0.1542462E-04)
number of electron 560.0000309 magnetization
augmentation part 41.6815149 magnetization
Broyden mixing:
rms(total) = 0.21527E-02 rms(broyden)= 0.21267E-02
rms(prec ) = 0.26576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
5.6244 2.6907 2.4090 1.6233 1.6233 1.1889 1.1889 1.0801 1.0801 0.8458
0.8458 0.5115 0.5115 0.7454 0.5817 0.4976 0.4425 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -78035.97924638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97148503
PAW double counting = 82361.10820121 -81964.53221928
entropy T*S EENTRO = 0.14360405
eigenvalues EBANDS = -5197.84110658
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35584756 eV
energy without entropy = -846.49945161 energy(sigma->0) = -846.40371558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.6793910E-03 (-0.5679927E-05)
number of electron 560.0000309 magnetization
augmentation part 41.6813123 magnetization
Broyden mixing:
rms(total) = 0.15622E-02 rms(broyden)= 0.15606E-02
rms(prec ) = 0.18681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
6.2025 2.8055 2.4473 1.7714 1.7714 1.1685 1.1685 1.0857 1.0857 0.9067
0.9067 0.7921 0.7921 0.5115 0.5115 0.6024 0.4990 0.4424 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -78037.12216744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97302491
PAW double counting = 82364.71380648 -81968.13915657
entropy T*S EENTRO = 0.14372590
eigenvalues EBANDS = -5196.69919462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35652695 eV
energy without entropy = -846.50025285 energy(sigma->0) = -846.40443558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.3223750E-03 (-0.1624191E-05)
number of electron 560.0000309 magnetization
augmentation part 41.6813179 magnetization
Broyden mixing:
rms(total) = 0.99341E-03 rms(broyden)= 0.98999E-03
rms(prec ) = 0.12097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4117
6.9463 3.0429 2.4979 1.8735 1.8735 1.2876 1.2876 1.1905 0.9195 0.9195
1.0556 1.0556 0.5115 0.5115 0.7716 0.7716 0.1863 0.5892 0.4423 0.5010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -78037.54994890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97219416
PAW double counting = 82365.22224501 -81968.64779182
entropy T*S EENTRO = 0.14359924
eigenvalues EBANDS = -5196.27058141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35684933 eV
energy without entropy = -846.50044857 energy(sigma->0) = -846.40471574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.1937751E-03 (-0.3675628E-05)
number of electron 560.0000309 magnetization
augmentation part 41.6815355 magnetization
Broyden mixing:
rms(total) = 0.82196E-03 rms(broyden)= 0.82020E-03
rms(prec ) = 0.91114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4242
7.2463 3.3275 2.5395 1.9248 1.9248 1.3467 1.1319 1.1319 0.9951 0.9951
1.0364 1.0364 0.8819 0.8819 0.5115 0.5115 0.7694 0.1863 0.5860 0.4423
0.5013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -78037.75961424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97139735
PAW double counting = 82365.35684545 -81968.78232066
entropy T*S EENTRO = 0.14344074
eigenvalues EBANDS = -5196.06022613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35704310 eV
energy without entropy = -846.50048385 energy(sigma->0) = -846.40485668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.6311147E-04 (-0.7500449E-06)
number of electron 560.0000309 magnetization
augmentation part 41.6814384 magnetization
Broyden mixing:
rms(total) = 0.61691E-03 rms(broyden)= 0.61477E-03
rms(prec ) = 0.71871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
7.5937 3.3325 2.6743 2.1948 1.6041 1.6041 1.3081 1.3081 1.0742 1.0742
0.8589 0.8589 0.9224 0.9224 0.9110 0.5115 0.5115 0.1863 0.6979 0.5946
0.4423 0.5010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -78037.79655904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97189410
PAW double counting = 82364.98602405 -81968.41173920
entropy T*S EENTRO = 0.14343603
eigenvalues EBANDS = -5196.02359653
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35710621 eV
energy without entropy = -846.50054224 energy(sigma->0) = -846.40491822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2452785E-04 (-0.3525953E-06)
number of electron 560.0000309 magnetization
augmentation part 41.6814473 magnetization
Broyden mixing:
rms(total) = 0.30496E-03 rms(broyden)= 0.30385E-03
rms(prec ) = 0.34483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
7.6321 3.5260 2.5571 2.5571 1.8558 1.8558 1.0688 1.0688 1.0600 1.0600
1.0849 1.0849 0.5115 0.5115 0.8175 0.8175 0.8268 0.8268 0.8266 0.1863
0.5875 0.4423 0.5012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -78037.81378887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97185388
PAW double counting = 82364.27708896 -81967.70256605
entropy T*S EENTRO = 0.14345765
eigenvalues EBANDS = -5196.00661069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35713074 eV
energy without entropy = -846.50058839 energy(sigma->0) = -846.40494996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1522672E-04 (-0.1467835E-06)
number of electron 560.0000309 magnetization
augmentation part 41.6814283 magnetization
Broyden mixing:
rms(total) = 0.26959E-03 rms(broyden)= 0.26826E-03
rms(prec ) = 0.31015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4907
7.8527 3.9502 2.5332 2.5332 2.0365 2.0365 1.3853 1.3853 1.0501 1.0501
1.0876 1.0876 0.5115 0.5115 0.8614 0.8614 0.9050 0.8554 0.8554 0.1863
0.7053 0.5912 0.4423 0.5011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -78037.79844245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97192990
PAW double counting = 82363.62789853 -81967.05335466
entropy T*S EENTRO = 0.14344652
eigenvalues EBANDS = -5196.02205819
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35714597 eV
energy without entropy = -846.50059249 energy(sigma->0) = -846.40496147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.1144104E-04 (-0.1176573E-06)
number of electron 560.0000309 magnetization
augmentation part 41.6814116 magnetization
Broyden mixing:
rms(total) = 0.27435E-03 rms(broyden)= 0.27240E-03
rms(prec ) = 0.32673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4920
8.0228 4.2940 2.8283 2.6103 1.7836 1.7836 1.4401 1.0926 1.0926 1.2040
1.2040 1.1456 1.0118 1.0118 0.5115 0.5115 0.8274 0.8274 0.1863 0.8151
0.8151 0.7472 0.5906 0.4423 0.5011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -78037.79572869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97209398
PAW double counting = 82363.78537457 -81967.21078198
entropy T*S EENTRO = 0.14339655
eigenvalues EBANDS = -5196.02494622
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35715741 eV
energy without entropy = -846.50055396 energy(sigma->0) = -846.40495626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1678585E-05 (-0.1097418E-06)
number of electron 560.0000309 magnetization
augmentation part 41.6814116 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.05626339
-Hartree energ DENC = -78037.81140398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97206697
PAW double counting = 82363.61022489 -81967.03552411
entropy T*S EENTRO = 0.14340189
eigenvalues EBANDS = -5196.00935913
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35715909 eV
energy without entropy = -846.50056098 energy(sigma->0) = -846.40495972
--------------------------------------------------------------------------------------------------------
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 -90.1050 2 -90.1177 3 -90.1373 4 -89.9146 5 -89.9463
6 -90.1051 7 -90.2398 8 -90.0380 9 -90.0647 10 -89.7435
11 -89.9143 12 -90.2392 13 -90.1026 14 -90.0646 15 -90.2329
16 -90.0767 17 -90.9907 18 -89.9179 19 -90.1957 20 -90.0718
21 -90.2554 22 -90.0167 23 -89.9947 24 -90.5029 25 -89.9191
26 -90.3478 27 -90.0828 28 -91.1091 29 -90.6036 30 -90.4587
31 -90.3560 32 -75.4679 33 -76.1121 34 -75.9897 35 -76.0304
36 -76.4606 37 -75.9470 38 -75.9805 39 -75.5988 40 -75.9842
41 -76.1288 42 -76.0047 43 -75.7001 44 -75.9820 45 -76.2319
46 -75.9548 47 -76.5262 48 -75.4496 49 -75.9186 50 -75.9409
51 -75.9078 52 -76.4475 53 -76.0573 54 -76.0009 55 -76.1233
56 -75.9908 57 -76.1302 58 -76.0005 59 -76.1629 60 -75.9350
61 -75.9023 62 -76.3388 63 -75.4564 64 -76.2840 65 -75.9495
66 -76.7135 67 -76.4920 68 -76.2131 69 -75.9445 70 -76.3914
71 -76.0027 72 -76.1998 73 -75.9962 74 -76.3366 75 -76.0247
76 -76.4917 77 -76.0738 78 -76.1695 79 -75.4532 80 -75.8839
81 -75.9266 82 -76.3323 83 -76.4975 84 -75.9981 85 -75.9781
86 -76.7461 87 -76.0119 88 -76.3479 89 -76.0082 90 -76.2682
91 -75.9480 92 -75.9323 93 -75.9639 94 -76.1108 95 -76.2459
96 -76.2746 97 -76.1557 98 -76.1793 99 -75.7536 100 -75.7535
101 -76.0797 102 -38.9469 103 -40.6898 104 -38.9600 105 -40.6700
106 -38.9288 107 -40.7146 108 -38.9464 109 -40.7225 110 -40.2314
111 -40.2200 112 -40.4420 113 -40.0537 114 -39.9086 115 -40.0635
116 -40.2681 117 -40.2948
E-fermi : -2.2997 XC(G=0): -6.1294 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2035 2.00000
2 -21.6901 2.00000
3 -21.6337 2.00000
4 -21.5240 2.00000
5 -21.5001 2.00000
6 -21.4053 2.00000
7 -21.3789 2.00000
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35 -20.1784 2.00000
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99 -8.7118 2.00000
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168 -5.0004 2.00000
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195 -4.3962 2.00000
196 -4.3832 2.00000
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198 -4.3436 2.00000
199 -4.3210 2.00000
200 -4.2758 2.00000
201 -4.2455 2.00000
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206 -4.1367 2.00000
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212 -4.0236 2.00000
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216 -3.8719 2.00000
217 -3.8649 2.00000
218 -3.8052 2.00000
219 -3.7965 2.00000
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221 -3.7633 2.00000
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224 -3.6924 2.00000
225 -3.6638 2.00000
226 -3.6438 2.00000
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228 -3.6071 2.00000
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230 -3.5783 2.00000
231 -3.5586 2.00000
232 -3.5508 2.00000
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235 -3.4757 2.00000
236 -3.4439 2.00000
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238 -3.4045 2.00000
239 -3.3884 2.00000
240 -3.3658 2.00000
241 -3.3593 2.00000
242 -3.3287 2.00000
243 -3.2944 2.00000
244 -3.2808 2.00000
245 -3.2459 2.00000
246 -3.2048 2.00000
247 -3.1800 2.00000
248 -3.1720 2.00000
249 -3.1578 2.00000
250 -3.1466 2.00000
251 -3.1228 2.00000
252 -3.1089 2.00000
253 -3.0779 2.00000
254 -3.0692 2.00000
255 -3.0388 2.00000
256 -3.0085 2.00001
257 -2.9920 2.00001
258 -2.9581 2.00003
259 -2.9557 2.00004
260 -2.9462 2.00005
261 -2.9344 2.00007
262 -2.8950 2.00021
263 -2.8806 2.00032
264 -2.8666 2.00046
265 -2.8506 2.00069
266 -2.8055 2.00203
267 -2.7692 2.00446
268 -2.7393 2.00801
269 -2.7074 2.01409
270 -2.6626 2.02776
271 -2.6611 2.02833
272 -2.6008 2.05484
273 -2.5471 2.07087
274 -2.5398 2.07073
275 -2.5100 2.05939
276 -2.4923 2.04174
277 -2.4531 1.96217
278 -2.4483 1.94809
279 -2.4046 1.76653
280 -2.3899 1.68416
281 2.6669 -0.00000
282 3.1207 0.00000
283 3.6608 0.00000
284 4.0509 0.00000
285 4.3800 0.00000
286 4.4039 0.00000
287 4.5096 0.00000
288 4.5850 0.00000
289 4.6603 0.00000
290 4.8480 0.00000
291 4.9509 0.00000
292 5.0443 0.00000
293 5.1129 0.00000
294 5.2982 0.00000
295 5.3043 0.00000
296 5.3884 0.00000
297 5.4163 0.00000
298 5.4376 0.00000
299 5.5518 0.00000
300 5.5588 0.00000
301 5.5888 0.00000
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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 57473.33319 57422.50076-68863.96630 1.71070 308.55397 -146.87919
Hartree 67576.04843 67199.19750-56737.54359 28.89352 301.88461 -38.98901
E(xc) -2611.14654 -2609.41747 -2610.81754 0.78383 -0.16283 -0.33094
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n-local -803.93471 -795.70872 -779.59519 -9.19115 -0.69545 -4.33871
augment 337.12962 331.41246 328.75790 -0.31337 0.33525 3.11611
Kinetic 10559.52417 10467.50588 10424.76559 -6.72599 4.40883 46.61312
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.8773220 -25.6552170 -41.4143604 8.2536214 0.7904410 2.6877906
in kB -11.4355084 -18.4779555 -29.8283467 5.9446018 0.5693085 1.9358587
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.946E+02 -.786E+02 0.539E+02 0.334E-12 -.412E-12 0.284E-13 0.947E+02 0.786E+02 -.539E+02 0.100E-02 -.154E-02 0.437E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.036425 0.050742 0.013438
3.59852 1.21201 7.19910 -0.067397 -0.054009 0.023936
2.95538 0.87402 14.27723 -0.044449 -0.033565 0.096893
0.93550 3.87752 3.50982 -0.017699 -0.009492 0.086571
0.86725 3.72603 10.84013 -0.190542 0.343116 -0.668172
3.38170 3.61775 5.35951 0.015365 0.014199 0.069672
3.33530 3.40211 12.57387 -0.014722 0.087141 0.082197
1.21249 6.15458 8.95201 -0.048411 -0.152560 0.107448
3.65594 6.08705 7.18763 0.015005 0.022589 0.117905
3.09603 5.80123 14.39065 -0.007892 -0.026290 -0.051002
1.06302 8.73520 3.43736 0.015807 -0.008878 0.090963
0.81718 8.54004 10.86348 0.279231 -0.091840 -0.030548
3.46113 8.49872 5.35635 -0.002128 -0.049438 0.093405
3.32806 8.20016 12.62265 -0.141332 -0.009543 -0.011329
6.04509 1.69179 9.06343 0.064663 -0.085775 -0.233044
8.42924 0.96791 7.22369 0.075110 -0.005924 -0.008004
7.89931 1.20725 14.46720 -0.088169 -0.005929 -0.042266
5.77098 3.59982 3.48316 0.012901 0.023234 0.072730
5.80366 4.14238 10.80307 -0.189411 0.885087 -0.292349
8.20936 3.39079 5.37960 0.034304 -0.000627 0.099342
8.12424 3.44708 12.55856 -0.062156 -0.014815 0.012264
6.11699 6.61877 9.02632 -0.050977 -0.066476 0.107158
8.49158 5.89577 7.15046 -0.003813 0.033552 0.090157
7.91139 6.41738 15.31774 0.093761 -0.005548 -0.148348
5.84218 8.47711 3.46119 0.000421 0.012669 0.081445
5.70641 9.01642 10.85556 0.342136 -0.670179 0.451539
8.30775 8.28976 5.30811 0.003542 -0.012231 0.120933
8.14432 8.34173 12.77663 -0.069578 -0.140716 0.055680
9.38551 3.78049 15.24525 -0.017473 0.103285 0.032750
5.25546 2.20069 15.28226 0.025788 -0.072086 -0.017566
5.78667 4.91685 16.84514 -0.072028 0.114391 0.053900
0.65333 0.17188 2.42458 -0.010041 -0.011686 -0.032310
0.74994 0.30361 10.27605 -0.112318 0.003157 -0.064933
2.89341 2.36961 6.29161 -0.002976 0.039328 -0.018579
2.95583 1.83988 12.95254 -0.024186 -0.100061 -0.072270
1.46045 2.64167 2.52413 0.008835 0.008029 -0.041965
1.47769 2.71859 9.72552 -0.026586 -0.106666 -0.040108
4.03057 4.79419 6.27937 0.009840 -0.110573 -0.060880
3.45065 4.29375 13.93264 -0.036578 0.074687 0.073245
4.48867 3.03385 4.31613 0.055593 -0.022416 -0.048757
4.32554 3.67707 11.26406 -0.453180 -0.671395 1.177121
2.12600 4.26732 4.55778 -0.073120 0.019136 -0.052384
1.88820 3.96537 12.04201 -0.004823 -0.049473 -0.004587
2.56083 0.70821 8.35057 0.039233 -0.001569 -0.024149
1.46727 0.71284 14.93426 0.036801 -0.023488 -0.086934
0.09234 1.43359 7.87808 -0.022631 0.024404 -0.033923
8.73725 2.25209 15.42552 0.039417 0.032104 0.001422
0.45069 5.09392 2.57366 0.006705 -0.002552 -0.018343
0.64666 5.15975 10.10701 -0.251813 0.130026 -0.361550
2.96019 7.25541 6.28748 -0.024004 0.084350 -0.069476
3.65026 6.71471 13.15438 -0.057836 -0.052700 -0.019043
1.57142 7.45479 2.50207 0.002872 -0.012316 -0.033409
1.35941 7.60751 9.65855 -0.033752 0.099770 0.053257
4.06550 9.69238 6.28906 0.017987 -0.061960 -0.040658
3.64643 9.21089 13.85750 -0.020571 0.031322 0.020755
4.59993 7.91068 4.35144 0.057756 0.007916 -0.044135
4.24174 8.50351 11.33393 0.363501 0.216370 -0.454483
2.23129 9.13437 4.50555 -0.069057 0.022224 -0.053646
1.77523 8.43799 12.17874 0.044363 0.057853 0.013333
2.65578 5.64968 8.40041 0.027458 0.020525 -0.056577
0.23574 6.28246 7.66394 0.004956 0.046162 -0.058152
8.97881 5.25482 15.90665 0.084054 0.082669 -0.040638
5.39286 9.64919 2.45196 0.025701 -0.018692 -0.027277
5.56414 0.80571 10.34677 0.074416 -0.045046 0.253581
7.92117 1.92295 6.01240 -0.025539 0.063078 -0.025893
7.61559 1.95950 13.03119 0.012924 -0.024284 0.067154
6.29447 2.33133 2.54012 -0.008665 -0.005744 -0.031770
6.37552 3.18754 9.61375 0.060885 -0.053240 0.200850
8.52188 4.35878 6.64657 -0.009623 -0.109355 -0.088999
8.94728 4.18218 13.72637 0.017445 0.028519 0.073258
9.45771 3.23266 4.35854 0.092048 -0.016826 -0.077977
9.17844 3.20512 11.41567 1.166060 -0.329423 -1.820441
6.93539 3.97313 4.56129 -0.069500 0.019835 -0.051011
6.83837 4.25965 12.05411 0.018533 0.010774 0.009920
7.34988 0.97375 8.43341 -0.102132 0.029574 0.070834
6.48643 1.05797 15.30467 -0.068290 -0.024023 -0.016320
4.90850 1.83569 7.92020 0.042751 0.016536 0.058570
3.82562 1.46546 15.53675 -0.024391 0.036410 -0.096749
5.35614 4.78866 2.48025 0.012666 0.009809 -0.045408
5.68422 5.66589 10.26642 -0.200504 0.028242 -0.318824
8.00619 6.80270 5.89388 -0.017793 0.076828 -0.068958
8.04233 6.99680 13.75211 0.012870 0.077579 0.079589
6.33458 7.19421 2.52223 0.011476 0.003217 -0.029681
6.27448 8.11851 9.63065 -0.021781 0.119235 -0.060004
8.62408 9.22829 6.60010 0.003152 -0.071176 -0.059412
8.58563 9.53361 13.93162 -0.031884 0.095104 0.033697
9.55504 8.15649 4.28762 0.093618 -0.006139 -0.073353
9.08290 8.09782 11.38952 -0.971116 0.281897 2.031992
7.03777 8.88650 4.49301 -0.086311 0.050229 -0.075767
6.70774 8.84271 12.16528 0.091164 0.007554 0.080095
7.51958 6.08489 8.43223 -0.005873 -0.013800 -0.025600
6.46165 5.71619 15.55431 -0.144918 -0.050062 0.110988
5.02470 6.66391 7.83341 -0.032350 0.016244 -0.080018
3.94793 5.94027 15.77840 0.238975 -0.385072 -0.697518
5.34127 3.41618 16.33587 0.095774 0.106141 0.097853
5.27560 2.69375 13.70158 -0.045965 -0.017056 0.085011
8.12399 7.63714 16.39631 0.081437 0.060859 0.019738
1.16817 3.58180 15.76019 0.030143 0.032792 -0.001370
1.57179 6.32538 14.64609 -0.087810 0.011855 -0.028667
7.00418 4.53426 17.93193 0.060984 -0.053906 -0.032741
4.75740 5.71262 17.92682 0.307295 -0.266277 -0.158013
0.96103 1.11568 2.52083 -0.000831 -0.003375 0.005054
1.90207 2.92574 1.70741 0.006609 -0.012060 0.018261
0.89076 5.98822 2.57460 -0.000861 -0.008132 0.010414
2.00258 7.70348 1.66802 0.000779 -0.009983 0.033978
5.72800 0.84158 2.53904 0.001305 -0.013062 -0.012697
6.67070 2.59686 1.68494 0.001083 -0.006011 0.022803
5.73064 5.71084 2.54542 0.005621 -0.006510 0.007645
6.72419 7.44694 1.66909 0.007601 -0.013388 0.030093
5.96484 2.23351 13.17019 -0.007864 0.032652 0.017638
0.79351 0.15492 14.49735 -0.012428 0.012394 0.024987
7.49812 8.37558 16.30105 0.052500 0.054454 0.072520
1.43496 2.63892 15.78829 0.011021 0.026948 0.003800
1.08746 5.99882 15.42771 0.022040 0.007220 -0.040264
7.76046 5.14031 17.97107 0.129824 0.011210 -0.042925
5.12051 5.70069 18.82647 0.109356 -0.093458 0.083350
3.64297 6.37698 16.57523 -0.350963 0.381654 0.519040
-----------------------------------------------------------------------------------
total drift: 0.038093 -0.007094 0.042225
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3571590879 eV
energy without entropy= -846.5005609801 energy(sigma->0) = -846.40495972
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volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.116
4 0.627 0.982 0.504 2.113
5 0.624 0.997 0.531 2.152
6 0.619 0.975 0.509 2.103
7 0.607 0.934 0.478 2.019
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.991 0.507 2.128
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.527 2.153
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.038
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.935 0.460 2.012
25 0.629 0.983 0.501 2.112
26 0.616 0.968 0.504 2.088
27 0.617 0.981 0.519 2.116
28 0.597 0.882 0.423 1.902
29 0.623 0.957 0.476 2.056
30 0.622 0.965 0.487 2.074
31 0.607 0.909 0.442 1.958
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.976 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 3.006 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.239 3.003 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.240 2.967 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.237 2.963 0.006 4.206
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.993 0.006 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.994 0.005 4.233
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.953 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.237
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.952 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.243 2.971 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.958 0.004 4.191
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.954 0.005 4.197
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.216
91 1.231 3.009 0.005 4.245
92 1.239 2.974 0.006 4.219
93 1.230 3.008 0.005 4.243
94 1.238 2.999 0.010 4.247
95 1.227 2.998 0.004 4.229
96 1.246 2.977 0.010 4.234
97 1.245 2.952 0.011 4.208
98 1.246 2.957 0.011 4.214
99 1.243 2.965 0.010 4.217
100 1.246 2.945 0.011 4.201
101 1.248 2.940 0.011 4.199
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 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.155 0.006 0.000 0.161
117 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 108.12 239.28 16.08 363.48
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1105.542
User time (sec): 896.467
System time (sec): 209.075
Elapsed time (sec): 1106.028
Maximum memory used (kb): 950324.
Average memory used (kb): N/A
Minor page faults: 338434
Major page faults: 0
Voluntary context switches: 26467