iterations/neb0_image07_iter58_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 15:39:14
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.124 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 0.610- 55 1.63 45 1.63 78 1.63 35 1.65
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 1.59 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 1.66 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 0.317 0.595 0.614- 39 1.61 94 1.63 51 1.63 99 1.64
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 0.341 0.842 0.539- 57 1.61 51 1.61 59 1.62 55 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 0.809 0.124 0.618- 66 1.64 76 1.65 47 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 1.58 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 0.813 0.660 0.654- 92 1.64 97 1.64 82 1.66 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 0.835 0.855 0.546- 90 1.64 82 1.65 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.539 0.226 0.652- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.594 0.505 0.719- 95 1.65 92 1.67 100 1.67 101 1.67
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 0.188 0.552- 3 1.65 7 1.66
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 0.353 0.440 0.594- 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 0.406 0.514- 5 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.150 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 1.68
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 0.373 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 0.591- 3 1.63 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 0.867 0.520- 14 1.62 12 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 0.922 0.541 0.679- 29 1.66 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 0.781 0.201 0.556- 21 1.64 17 1.64
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 1.58 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 0.665 0.109 0.653- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.392 0.151 0.663- 30 1.62 3 1.63
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 0.719 0.588- 28 1.65 24 1.66
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 0.880 0.979 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 1.70
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.664 0.587 0.664- 24 1.64 31 1.67
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.406 0.608 0.673- 117 0.99 10 1.63
95 0.550 0.350 0.698- 30 1.61 31 1.65
96 0.541 0.277 0.585- 110 0.98 30 1.65
97 0.835 0.785 0.700- 112 0.97 24 1.64
98 0.120 0.368 0.673- 113 0.98 29 1.62
99 0.160 0.650 0.625- 114 0.98 10 1.64
100 0.720 0.466 0.765- 115 0.97 31 1.67
101 0.489 0.584 0.765- 116 0.98 31 1.67
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 0.611 0.230 0.562- 96 0.98
111 0.081 0.016 0.619- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.147 0.272 0.674- 98 0.98
114 0.112 0.615 0.659- 99 0.98
115 0.798 0.527 0.767- 100 0.97
116 0.527 0.584 0.804- 101 0.98
117 0.372 0.655 0.708- 94 0.99
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
0.302811920 0.089654100 0.609673010
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341922530 0.348639280 0.536553860
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.317242890 0.594941160 0.613865810
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340628750 0.841818610 0.538680590
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.809324590 0.124224740 0.617668800
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833611740 0.353715860 0.536140420
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.813294730 0.659573370 0.653847880
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835092120 0.855194340 0.545731650
0.963040290 0.389164590 0.650881110
0.539029600 0.225515620 0.652363760
0.593641840 0.504926580 0.719126010
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.302962560 0.187655710 0.552458070
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.353025040 0.440409620 0.594470260
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193564160 0.406407880 0.513943670
0.262802610 0.072679470 0.356440280
0.150312100 0.073113290 0.637316620
0.009476160 0.147120430 0.336272340
0.897233410 0.231093210 0.658460160
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.373399620 0.688556890 0.560870490
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.374294470 0.945381760 0.591466740
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182092940 0.866813780 0.519873580
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.922178350 0.540669690 0.678925940
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.781273150 0.201265640 0.556424150
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918180830 0.429272430 0.585964950
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701830120 0.437404280 0.514508320
0.754273190 0.099930330 0.359976310
0.664542060 0.109442110 0.653385940
0.503729170 0.188385610 0.338070050
0.392094800 0.151362610 0.662760840
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.824913210 0.718923280 0.587523850
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.879899550 0.978758910 0.594928210
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688595630 0.907649580 0.519398830
0.771688900 0.624455430 0.359925960
0.663874260 0.587109650 0.664020140
0.515654500 0.683876040 0.334365410
0.405942890 0.607581380 0.672739370
0.549752620 0.349652180 0.697583660
0.541187640 0.276631760 0.585341700
0.835317150 0.784883130 0.699782120
0.119936910 0.368358110 0.672698600
0.160297350 0.649803370 0.624938790
0.719816620 0.465730480 0.764758360
0.489056480 0.584178320 0.765208330
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
0.611431180 0.229819470 0.562443380
0.081128500 0.015899990 0.618885470
0.770471310 0.860209020 0.696340410
0.147317840 0.271541630 0.673935350
0.111909540 0.615476870 0.658506920
0.797695590 0.527491680 0.766556090
0.527182180 0.584043010 0.803922720
0.372357440 0.654952100 0.707600770
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
0.30281192 0.08965410 0.60967301
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34192253 0.34863928 0.53655386
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31724289 0.59494116 0.61386581
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34062875 0.84181861 0.53868059
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80932459 0.12422474 0.61766880
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83361174 0.35371586 0.53614042
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81329473 0.65957337 0.65384788
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83509212 0.85519434 0.54573165
0.96304029 0.38916459 0.65088111
0.53902960 0.22551562 0.65236376
0.59364184 0.50492658 0.71912601
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30296256 0.18765571 0.55245807
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35302504 0.44040962 0.59447026
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19356416 0.40640788 0.51394367
0.26280261 0.07267947 0.35644028
0.15031210 0.07311329 0.63731662
0.00947616 0.14712043 0.33627234
0.89723341 0.23109321 0.65846016
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37339962 0.68855689 0.56087049
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37429447 0.94538176 0.59146674
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18209294 0.86681378 0.51987358
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92217835 0.54066969 0.67892594
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78127315 0.20126564 0.55642415
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91818083 0.42927243 0.58596495
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70183012 0.43740428 0.51450832
0.75427319 0.09993033 0.35997631
0.66454206 0.10944211 0.65338594
0.50372917 0.18838561 0.33807005
0.39209480 0.15136261 0.66276084
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82491321 0.71892328 0.58752385
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87989955 0.97875891 0.59492821
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68859563 0.90764958 0.51939883
0.77168890 0.62445543 0.35992596
0.66387426 0.58710965 0.66402014
0.51565450 0.68387604 0.33436541
0.40594289 0.60758138 0.67273937
0.54975262 0.34965218 0.69758366
0.54118764 0.27663176 0.58534170
0.83531715 0.78488313 0.69978212
0.11993691 0.36835811 0.67269860
0.16029735 0.64980337 0.62493879
0.71981662 0.46573048 0.76475836
0.48905648 0.58417832 0.76520833
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
0.61143118 0.22981947 0.56244338
0.08112850 0.01589999 0.61888547
0.77047131 0.86020902 0.69634041
0.14731784 0.27154163 0.67393535
0.11190954 0.61547687 0.65850692
0.79769559 0.52749168 0.76655609
0.52718218 0.58404301 0.80392272
0.37235744 0.65495210 0.70760077
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95069625 0.87361824 14.28322418
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33180255 3.39725271 12.57021213
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.09131624 5.79729704 14.38145176
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.31919554 8.20294992 12.62003648
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88631779 1.21048562 14.47054699
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12297955 3.44672053 12.56052619
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92500410 6.42709398 15.31813890
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.13740485 8.33328731 12.78522646
9.38417276 3.79214430 15.24863436
5.25247691 2.19749637 15.28336941
5.78463605 4.92016617 16.84745404
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95216413 1.82857729 12.94281088
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.43998896 4.29149227 13.92705902
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88615112 3.96016843 12.04050784
2.56083273 0.70821201 8.35056882
1.46468920 0.71243929 14.93084983
0.09233874 1.43358855 7.87808077
8.74292946 2.25184619 15.42619392
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.63852539 6.70951867 13.13989436
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64724509 9.21210239 13.85669352
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77437188 8.44651085 12.17943187
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.98600094 5.26845847 15.90565967
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.61297558 1.96119680 13.03572693
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94704783 4.18296793 13.72779934
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83885727 4.26220727 12.05373628
7.34987933 0.97375311 8.43340980
6.47551049 1.06643894 15.30731672
4.90849823 1.83568967 7.92019695
3.82069720 1.47492571 15.52694888
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.03821829 7.00541850 13.76432075
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.57402278 9.53734002 13.93778773
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70989617 8.84442796 12.16830958
7.51958358 6.08489354 8.43223021
6.46900323 5.72098430 15.55645135
5.02470246 6.66390697 7.83340583
3.95563742 5.92046739 15.76072268
5.35696545 3.40712273 16.34276676
5.27350554 2.69558839 13.71319804
8.13959761 7.64815238 16.39427158
1.16870363 3.58939930 15.75976754
1.56198867 6.33189197 14.64086599
7.01412349 4.53822683 17.91651414
4.76552284 5.69242049 17.92705589
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
5.95798108 2.23943446 13.17674352
0.79054207 0.15493459 14.49905075
7.50771900 8.38215196 16.31364030
1.43551217 2.64598854 15.78874172
1.09048237 5.99740357 15.42728940
7.77300109 5.14004773 17.95863078
5.13703186 5.69110198 18.83404423
3.62837005 6.38206285 16.57744441
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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) : 0.4237991E+04 (-0.2386326E+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 = 46056.70970289
-Hartree energ DENC = -76162.92816828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08212100
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01968104
eigenvalues EBANDS = -1928.91315260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.99073838 eV
energy without entropy = 4238.01041942 energy(sigma->0) = 4237.99729873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4666842E+04 (-0.4568997E+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 = 46056.70970289
-Hartree energ DENC = -76162.92816828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08212100
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01434895
eigenvalues EBANDS = -6595.78938075
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.85145979 eV
energy without entropy = -428.86580873 energy(sigma->0) = -428.85624277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139287E+03 (-0.5117073E+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 = 46056.70970289
-Hartree energ DENC = -76162.92816828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08212100
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08895386
eigenvalues EBANDS = -7109.79265686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.78013098 eV
energy without entropy = -942.86908484 energy(sigma->0) = -942.80978227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1224476E+02 (-0.1219909E+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 = 46056.70970289
-Hartree energ DENC = -76162.92816828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08212100
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.09799852
eigenvalues EBANDS = -7122.04646084
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.02489030 eV
energy without entropy = -955.12288882 energy(sigma->0) = -955.05755648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4014144E+00 (-0.4008854E+00)
number of electron 560.0000292 magnetization
augmentation part 51.8937827 magnetization
Broyden mixing:
rms(total) = 0.81237E+01 rms(broyden)= 0.81181E+01
rms(prec ) = 0.84358E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -76162.92816828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08212100
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.09548589
eigenvalues EBANDS = -7122.44536264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.42630473 eV
energy without entropy = -955.52179063 energy(sigma->0) = -955.45813336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1080493E+03 (-0.4706079E+02)
number of electron 560.0000253 magnetization
augmentation part 42.2596057 magnetization
Broyden mixing:
rms(total) = 0.37612E+01 rms(broyden)= 0.37589E+01
rms(prec ) = 0.37951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
1.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -77487.23049201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.90516631
PAW double counting = 45891.39250178 -45494.76802345
entropy T*S EENTRO = 0.11276680
eigenvalues EBANDS = -5750.21577495
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.37698163 eV
energy without entropy = -847.48974843 energy(sigma->0) = -847.41457056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.5360240E+00 (-0.1475999E+01)
number of electron 560.0000251 magnetization
augmentation part 41.5720412 magnetization
Broyden mixing:
rms(total) = 0.14737E+01 rms(broyden)= 0.14735E+01
rms(prec ) = 0.15021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
1.2588 1.3111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -77707.03640087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.05217220
PAW double counting = 65489.53227750 -65092.60643278
entropy T*S EENTRO = 0.02677271
eigenvalues EBANDS = -5541.23622028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84095763 eV
energy without entropy = -846.86773035 energy(sigma->0) = -846.84988187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3554725E+00 (-0.1156201E+00)
number of electron 560.0000253 magnetization
augmentation part 41.7746476 magnetization
Broyden mixing:
rms(total) = 0.58578E+00 rms(broyden)= 0.58576E+00
rms(prec ) = 0.60425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5560
1.0961 1.0961 2.4760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -77815.22537888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.14549056
PAW double counting = 75881.78021324 -75484.86336727
entropy T*S EENTRO = 0.02590863
eigenvalues EBANDS = -5436.77522530
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48548514 eV
energy without entropy = -846.51139377 energy(sigma->0) = -846.49412135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.7411695E-01 (-0.5464330E-01)
number of electron 560.0000248 magnetization
augmentation part 41.7138464 magnetization
Broyden mixing:
rms(total) = 0.16211E+00 rms(broyden)= 0.16151E+00
rms(prec ) = 0.18269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
2.4895 1.1166 1.1166 0.6577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -77948.97912248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83680676
PAW double counting = 83381.49611706 -82985.14223265
entropy T*S EENTRO = 0.07960494
eigenvalues EBANDS = -5308.12941571
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41136819 eV
energy without entropy = -846.49097313 energy(sigma->0) = -846.43790317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3777
total energy-change (2. order) : 0.3384362E-02 (-0.9174372E-02)
number of electron 560.0000253 magnetization
augmentation part 41.6930219 magnetization
Broyden mixing:
rms(total) = 0.10465E+00 rms(broyden)= 0.10389E+00
rms(prec ) = 0.12007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
2.5309 1.4038 1.0127 1.0127 0.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -77956.72962659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15999961
PAW double counting = 83176.45587945 -82780.10014763
entropy T*S EENTRO = 0.04845127
eigenvalues EBANDS = -5300.66941383
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40798383 eV
energy without entropy = -846.45643510 energy(sigma->0) = -846.42413425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.3388380E-01 (-0.3178012E-02)
number of electron 560.0000253 magnetization
augmentation part 41.6797366 magnetization
Broyden mixing:
rms(total) = 0.90884E-01 rms(broyden)= 0.90615E-01
rms(prec ) = 0.10586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1204
2.5299 1.4184 0.9956 0.9956 0.3914 0.3914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -77976.63332236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53053582
PAW double counting = 82931.56983132 -82535.17728127
entropy T*S EENTRO = 0.10152177
eigenvalues EBANDS = -5281.19225919
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37410003 eV
energy without entropy = -846.47562180 energy(sigma->0) = -846.40794062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.7582549E-02 (-0.2963294E-02)
number of electron 560.0000252 magnetization
augmentation part 41.6791477 magnetization
Broyden mixing:
rms(total) = 0.76652E-01 rms(broyden)= 0.76401E-01
rms(prec ) = 0.93306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1193
2.5526 1.5287 1.0312 0.9467 0.9467 0.5645 0.2646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -77982.31640314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55539318
PAW double counting = 82849.30015360 -82452.88778743
entropy T*S EENTRO = 0.10550471
eigenvalues EBANDS = -5275.55025228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36651748 eV
energy without entropy = -846.47202219 energy(sigma->0) = -846.40168572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.4008623E-02 (-0.8206686E-02)
number of electron 560.0000250 magnetization
augmentation part 41.6830029 magnetization
Broyden mixing:
rms(total) = 0.10607E+00 rms(broyden)= 0.10534E+00
rms(prec ) = 0.11939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0558
2.5711 1.5916 1.0929 1.0929 1.0460 0.4220 0.4220 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -77998.68870455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65418027
PAW double counting = 82666.06405890 -82269.60195764
entropy T*S EENTRO = 0.12217213
eigenvalues EBANDS = -5259.34714909
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37052610 eV
energy without entropy = -846.49269823 energy(sigma->0) = -846.41125015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.1090965E-01 (-0.1749591E-02)
number of electron 560.0000249 magnetization
augmentation part 41.6818024 magnetization
Broyden mixing:
rms(total) = 0.92895E-01 rms(broyden)= 0.92820E-01
rms(prec ) = 0.10534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0603
2.6329 1.9530 1.1505 1.1505 1.0384 0.4949 0.4949 0.3914 0.2363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -78005.48757854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70517713
PAW double counting = 82590.50677365 -82194.02036665
entropy T*S EENTRO = 0.12751717
eigenvalues EBANDS = -5252.61801309
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35961645 eV
energy without entropy = -846.48713362 energy(sigma->0) = -846.40212217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.9434524E-02 (-0.1350685E-02)
number of electron 560.0000251 magnetization
augmentation part 41.6822519 magnetization
Broyden mixing:
rms(total) = 0.37604E-01 rms(broyden)= 0.37139E-01
rms(prec ) = 0.48338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0620
2.5955 2.1434 1.1631 1.1631 0.9359 0.9359 0.5643 0.5643 0.3256 0.2290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -78016.10828127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78726889
PAW double counting = 82474.24713823 -82077.71905935
entropy T*S EENTRO = 0.12604641
eigenvalues EBANDS = -5242.11016873
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35018193 eV
energy without entropy = -846.47622834 energy(sigma->0) = -846.39219740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3400907E-03 (-0.1303471E-02)
number of electron 560.0000251 magnetization
augmentation part 41.6839451 magnetization
Broyden mixing:
rms(total) = 0.31470E-01 rms(broyden)= 0.31065E-01
rms(prec ) = 0.39435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0905
2.5781 2.5781 1.1779 1.1779 1.0890 1.0890 0.6785 0.5399 0.5399 0.3212
0.2263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -78025.24211013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81554330
PAW double counting = 82427.83821477 -82031.29276283
entropy T*S EENTRO = 0.12873505
eigenvalues EBANDS = -5233.02501606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35052202 eV
energy without entropy = -846.47925707 energy(sigma->0) = -846.39343370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) :-0.4543615E-03 (-0.5610941E-03)
number of electron 560.0000251 magnetization
augmentation part 41.6801954 magnetization
Broyden mixing:
rms(total) = 0.21520E-01 rms(broyden)= 0.21460E-01
rms(prec ) = 0.27865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0825
2.6059 2.6059 1.3243 1.3243 1.0943 1.0943 0.5694 0.5694 0.6270 0.6270
0.3224 0.2262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -78036.44764604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88714291
PAW double counting = 82372.88367374 -81976.32847106
entropy T*S EENTRO = 0.13473397
eigenvalues EBANDS = -5221.90728380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35097638 eV
energy without entropy = -846.48571035 energy(sigma->0) = -846.39588770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.9044209E-03 (-0.2770558E-03)
number of electron 560.0000251 magnetization
augmentation part 41.6798196 magnetization
Broyden mixing:
rms(total) = 0.18119E-01 rms(broyden)= 0.18077E-01
rms(prec ) = 0.22555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0868
2.6343 2.6343 1.6083 1.2623 1.0478 1.0478 0.8552 0.8552 0.5553 0.5553
0.5255 0.3205 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -78042.94863845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90202994
PAW double counting = 82383.17126923 -81986.61344399
entropy T*S EENTRO = 0.13719870
eigenvalues EBANDS = -5215.42717012
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35188080 eV
energy without entropy = -846.48907950 energy(sigma->0) = -846.39761370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1895320E-02 (-0.2228016E-03)
number of electron 560.0000250 magnetization
augmentation part 41.6809082 magnetization
Broyden mixing:
rms(total) = 0.10463E-01 rms(broyden)= 0.10322E-01
rms(prec ) = 0.14233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
3.2144 2.5705 1.6673 1.6673 1.1298 1.1298 0.8814 0.8814 0.5560 0.5560
0.6344 0.6344 0.3215 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -78049.90591867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91486702
PAW double counting = 82402.96842576 -82006.40531235
entropy T*S EENTRO = 0.14019202
eigenvalues EBANDS = -5208.49290379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35377612 eV
energy without entropy = -846.49396814 energy(sigma->0) = -846.40050679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2725688E-02 (-0.1038674E-03)
number of electron 560.0000251 magnetization
augmentation part 41.6809618 magnetization
Broyden mixing:
rms(total) = 0.69250E-02 rms(broyden)= 0.68939E-02
rms(prec ) = 0.90183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1726
3.7261 2.5911 1.6526 1.6526 1.3242 1.1150 0.8889 0.8889 0.8246 0.5552
0.5552 0.6338 0.6338 0.3215 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -78056.15007055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93468475
PAW double counting = 82409.63113244 -82013.06453065
entropy T*S EENTRO = 0.14120346
eigenvalues EBANDS = -5202.27579515
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35650181 eV
energy without entropy = -846.49770527 energy(sigma->0) = -846.40356963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.2014972E-02 (-0.5474767E-04)
number of electron 560.0000251 magnetization
augmentation part 41.6803319 magnetization
Broyden mixing:
rms(total) = 0.64076E-02 rms(broyden)= 0.64016E-02
rms(prec ) = 0.79206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
4.0399 2.5674 1.7970 1.6111 1.6111 0.9488 0.9488 1.0187 1.0187 0.5561
0.5561 0.6318 0.6318 0.5384 0.3215 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -78060.38981521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94766266
PAW double counting = 82417.23014474 -82020.66371558
entropy T*S EENTRO = 0.14244108
eigenvalues EBANDS = -5198.05210836
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35851678 eV
energy without entropy = -846.50095786 energy(sigma->0) = -846.40599714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1405083E-02 (-0.3006077E-04)
number of electron 560.0000251 magnetization
augmentation part 41.6801617 magnetization
Broyden mixing:
rms(total) = 0.34606E-02 rms(broyden)= 0.34173E-02
rms(prec ) = 0.44598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
4.8658 2.7087 2.3883 1.7178 1.7178 1.0529 1.0529 1.0475 0.9006 0.9006
0.5555 0.5555 0.6317 0.6317 0.5143 0.3215 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -78062.51457755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95306052
PAW double counting = 82432.01983118 -82035.45506986
entropy T*S EENTRO = 0.14222786
eigenvalues EBANDS = -5195.93226790
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35992186 eV
energy without entropy = -846.50214972 energy(sigma->0) = -846.40733115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1573746E-02 (-0.1669470E-04)
number of electron 560.0000251 magnetization
augmentation part 41.6799255 magnetization
Broyden mixing:
rms(total) = 0.18186E-02 rms(broyden)= 0.18076E-02
rms(prec ) = 0.23803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3178
5.7453 2.5743 2.5743 1.6909 1.6909 0.9968 0.9968 1.0970 1.0970 0.9061
0.9061 0.5556 0.5556 0.6384 0.6384 0.5087 0.3215 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -78065.25820521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95508737
PAW double counting = 82444.77745771 -82048.21490733
entropy T*S EENTRO = 0.14270002
eigenvalues EBANDS = -5193.19050205
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36149561 eV
energy without entropy = -846.50419563 energy(sigma->0) = -846.40906228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.4456382E-03 (-0.6313626E-05)
number of electron 560.0000251 magnetization
augmentation part 41.6799520 magnetization
Broyden mixing:
rms(total) = 0.13610E-02 rms(broyden)= 0.13588E-02
rms(prec ) = 0.16906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3220
6.0757 2.6039 2.6039 1.5818 1.5818 1.4388 1.1013 1.1013 1.0402 0.9252
0.9252 0.5556 0.5556 0.7043 0.6341 0.6341 0.2261 0.3215 0.5083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -78066.04234352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95585908
PAW double counting = 82444.84320844 -82048.28059767
entropy T*S EENTRO = 0.14273564
eigenvalues EBANDS = -5192.40767711
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36194125 eV
energy without entropy = -846.50467689 energy(sigma->0) = -846.40951979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2954612E-03 (-0.1940976E-05)
number of electron 560.0000251 magnetization
augmentation part 41.6800477 magnetization
Broyden mixing:
rms(total) = 0.87399E-03 rms(broyden)= 0.87077E-03
rms(prec ) = 0.10735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4030
7.0531 2.6906 2.4335 2.4335 1.6393 1.6393 1.0897 1.0897 1.0398 0.9305
0.9305 0.8246 0.8246 0.5555 0.5555 0.6361 0.6361 0.2261 0.3215 0.5103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -78066.31057940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95502963
PAW double counting = 82443.57995500 -82047.01751599
entropy T*S EENTRO = 0.14265139
eigenvalues EBANDS = -5192.13865122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36223671 eV
energy without entropy = -846.50488810 energy(sigma->0) = -846.40978717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2309066E-03 (-0.1082256E-05)
number of electron 560.0000251 magnetization
augmentation part 41.6800520 magnetization
Broyden mixing:
rms(total) = 0.10546E-02 rms(broyden)= 0.10503E-02
rms(prec ) = 0.12211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4309
7.4644 3.1973 2.4105 2.4105 1.5728 1.5728 1.0245 1.0245 1.1340 1.1340
0.9458 0.9458 0.8899 0.8899 0.5556 0.5556 0.6312 0.6312 0.2261 0.3215
0.5106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -78066.66779389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95545634
PAW double counting = 82442.09191435 -82045.52969872
entropy T*S EENTRO = 0.14263450
eigenvalues EBANDS = -5191.78185408
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36246762 eV
energy without entropy = -846.50510211 energy(sigma->0) = -846.41001245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6580732E-04 (-0.1525723E-05)
number of electron 560.0000251 magnetization
augmentation part 41.6799360 magnetization
Broyden mixing:
rms(total) = 0.97121E-03 rms(broyden)= 0.96123E-03
rms(prec ) = 0.11290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
7.5110 3.3652 2.5254 2.1588 1.7637 1.7637 1.0399 1.0399 1.1215 1.1215
0.9942 0.8747 0.8747 0.5556 0.5556 0.7505 0.6396 0.6396 0.2261 0.3215
0.5097 0.5746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -78066.76026234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95588050
PAW double counting = 82441.84255062 -82045.28065798
entropy T*S EENTRO = 0.14269254
eigenvalues EBANDS = -5191.68961064
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36253342 eV
energy without entropy = -846.50522597 energy(sigma->0) = -846.41009760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1818377E-04 (-0.4714861E-06)
number of electron 560.0000251 magnetization
augmentation part 41.6799615 magnetization
Broyden mixing:
rms(total) = 0.33644E-03 rms(broyden)= 0.33408E-03
rms(prec ) = 0.39375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
7.6013 3.5838 2.5651 2.2706 2.2706 1.5033 1.5033 1.0932 1.0932 0.9550
0.9550 0.9057 0.9057 0.5556 0.5556 0.8115 0.8115 0.2261 0.3215 0.6323
0.6323 0.5102 0.5966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -78066.70450115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95554033
PAW double counting = 82442.03526572 -82045.47335368
entropy T*S EENTRO = 0.14257679
eigenvalues EBANDS = -5191.74495350
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36255161 eV
energy without entropy = -846.50512840 energy(sigma->0) = -846.41007720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.2142182E-04 (-0.2438376E-06)
number of electron 560.0000251 magnetization
augmentation part 41.6799739 magnetization
Broyden mixing:
rms(total) = 0.30907E-03 rms(broyden)= 0.30546E-03
rms(prec ) = 0.36273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4587
7.8206 4.1750 2.6819 2.3206 2.3206 1.5802 1.5802 1.0874 1.0874 1.0495
1.0495 0.9410 0.9410 0.5556 0.5556 0.7728 0.7728 0.2261 0.3215 0.7040
0.7040 0.6256 0.6256 0.5105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -78066.70919000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95563239
PAW double counting = 82441.68470254 -82045.12263246
entropy T*S EENTRO = 0.14253887
eigenvalues EBANDS = -5191.74049824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36257303 eV
energy without entropy = -846.50511189 energy(sigma->0) = -846.41008598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7857787E-05 (-0.1026859E-06)
number of electron 560.0000251 magnetization
augmentation part 41.6799739 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.70970289
-Hartree energ DENC = -78066.71198869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95562576
PAW double counting = 82441.30647065 -82044.74430928
entropy T*S EENTRO = 0.14253820
eigenvalues EBANDS = -5191.73779141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36258089 eV
energy without entropy = -846.50511909 energy(sigma->0) = -846.41009362
--------------------------------------------------------------------------------------------------------
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 -90.0868 2 -90.1051 3 -90.1272 4 -89.9036 5 -89.9268
6 -90.0932 7 -90.2341 8 -90.0291 9 -90.0539 10 -89.7524
11 -89.9037 12 -90.2256 13 -90.0910 14 -90.0533 15 -90.2222
16 -90.0632 17 -90.9676 18 -89.9071 19 -90.1916 20 -90.0591
21 -90.2598 22 -90.0074 23 -89.9829 24 -90.4967 25 -89.9086
26 -90.3434 27 -90.0708 28 -91.1131 29 -90.6205 30 -90.4031
31 -90.3214 32 -75.4569 33 -76.0884 34 -75.9772 35 -75.9879
36 -76.4514 37 -75.9281 38 -75.9691 39 -75.5965 40 -75.9721
41 -76.1293 42 -75.9930 43 -75.7043 44 -75.9675 45 -76.2504
46 -75.9393 47 -76.4579 48 -75.4388 49 -75.9105 50 -75.9296
51 -75.8943 52 -76.4390 53 -76.0519 54 -75.9891 55 -76.1000
56 -75.9789 57 -76.1012 58 -75.9891 59 -76.1877 60 -75.9245
61 -75.8909 62 -76.3862 63 -75.4455 64 -76.2739 65 -75.9360
66 -76.7102 67 -76.4830 68 -76.2052 69 -75.9314 70 -76.3962
71 -75.9899 72 -76.1798 73 -75.9839 74 -76.3336 75 -76.0118
76 -76.5299 77 -76.0626 78 -76.2174 79 -75.4426 80 -75.8757
81 -75.9145 82 -76.4357 83 -76.4891 84 -75.9909 85 -75.9657
86 -76.6888 87 -75.9999 88 -76.3047 89 -75.9964 90 -76.2595
91 -75.9366 92 -75.8537 93 -75.9538 94 -76.1507 95 -76.1755
96 -76.2725 97 -76.1538 98 -76.1857 99 -75.7724 100 -75.7261
101 -76.1577 102 -38.9368 103 -40.6819 104 -38.9502 105 -40.6627
106 -38.9189 107 -40.7069 108 -38.9368 109 -40.7154 110 -40.2689
111 -40.2540 112 -40.4563 113 -40.0575 114 -39.9211 115 -40.0539
116 -40.2354 117 -39.9432
E-fermi : -2.2880 XC(G=0): -6.1299 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2044 2.00000
2 -21.6783 2.00000
3 -21.6486 2.00000
4 -21.5292 2.00000
5 -21.4965 2.00000
6 -21.3878 2.00000
7 -21.3708 2.00000
8 -21.3300 2.00000
9 -21.2981 2.00000
10 -21.2693 2.00000
11 -21.2611 2.00000
12 -21.2407 2.00000
13 -21.2058 2.00000
14 -21.0953 2.00000
15 -21.0912 2.00000
16 -20.9626 2.00000
17 -20.9241 2.00000
18 -20.9104 2.00000
19 -20.8675 2.00000
20 -20.8084 2.00000
21 -20.7594 2.00000
22 -20.7516 2.00000
23 -20.7323 2.00000
24 -20.6885 2.00000
25 -20.6038 2.00000
26 -20.5279 2.00000
27 -20.4496 2.00000
28 -20.4144 2.00000
29 -20.3462 2.00000
30 -20.3207 2.00000
31 -20.2917 2.00000
32 -20.2644 2.00000
33 -20.2636 2.00000
34 -20.2122 2.00000
35 -20.1856 2.00000
36 -20.1014 2.00000
37 -20.0992 2.00000
38 -20.0625 2.00000
39 -20.0413 2.00000
40 -20.0352 2.00000
41 -20.0328 2.00000
42 -19.9667 2.00000
43 -19.9352 2.00000
44 -19.8901 2.00000
45 -19.8687 2.00000
46 -19.8301 2.00000
47 -19.8204 2.00000
48 -19.8000 2.00000
49 -19.7477 2.00000
50 -19.7355 2.00000
51 -19.7211 2.00000
52 -19.7159 2.00000
53 -19.6958 2.00000
54 -19.6721 2.00000
55 -19.6574 2.00000
56 -19.6533 2.00000
57 -19.6462 2.00000
58 -19.6242 2.00000
59 -19.6215 2.00000
60 -19.6162 2.00000
61 -19.6043 2.00000
62 -19.6025 2.00000
63 -19.6003 2.00000
64 -19.5825 2.00000
65 -19.5689 2.00000
66 -19.5513 2.00000
67 -19.5405 2.00000
68 -19.5347 2.00000
69 -19.5281 2.00000
70 -19.4015 2.00000
71 -11.5282 2.00000
72 -11.1064 2.00000
73 -11.0199 2.00000
74 -10.7777 2.00000
75 -10.7519 2.00000
76 -10.7119 2.00000
77 -10.7027 2.00000
78 -10.6637 2.00000
79 -10.6131 2.00000
80 -10.5542 2.00000
81 -10.3389 2.00000
82 -9.9500 2.00000
83 -9.9345 2.00000
84 -9.9233 2.00000
85 -9.7795 2.00000
86 -9.7656 2.00000
87 -9.7417 2.00000
88 -9.7355 2.00000
89 -9.6728 2.00000
90 -9.5885 2.00000
91 -9.5443 2.00000
92 -9.3137 2.00000
93 -9.0386 2.00000
94 -8.8868 2.00000
95 -8.8712 2.00000
96 -8.7810 2.00000
97 -8.7573 2.00000
98 -8.7330 2.00000
99 -8.7033 2.00000
100 -8.6268 2.00000
101 -8.5554 2.00000
102 -8.5001 2.00000
103 -8.4481 2.00000
104 -8.3194 2.00000
105 -8.2881 2.00000
106 -8.2445 2.00000
107 -8.1835 2.00000
108 -8.0964 2.00000
109 -8.0138 2.00000
110 -8.0027 2.00000
111 -7.9972 2.00000
112 -7.9700 2.00000
113 -7.8997 2.00000
114 -7.8837 2.00000
115 -7.8621 2.00000
116 -7.8187 2.00000
117 -7.8038 2.00000
118 -7.7868 2.00000
119 -7.7515 2.00000
120 -7.7102 2.00000
121 -7.6825 2.00000
122 -7.6536 2.00000
123 -7.6408 2.00000
124 -7.5948 2.00000
125 -7.5722 2.00000
126 -7.5279 2.00000
127 -7.5075 2.00000
128 -7.4721 2.00000
129 -7.4547 2.00000
130 -7.4426 2.00000
131 -7.3913 2.00000
132 -7.3821 2.00000
133 -7.3326 2.00000
134 -7.3240 2.00000
135 -7.3152 2.00000
136 -7.2389 2.00000
137 -7.1889 2.00000
138 -7.1672 2.00000
139 -7.0273 2.00000
140 -6.9503 2.00000
141 -6.7287 2.00000
142 -6.3508 2.00000
143 -6.0408 2.00000
144 -5.8332 2.00000
145 -5.7214 2.00000
146 -5.6896 2.00000
147 -5.6436 2.00000
148 -5.5756 2.00000
149 -5.5225 2.00000
150 -5.4797 2.00000
151 -5.4305 2.00000
152 -5.4041 2.00000
153 -5.3686 2.00000
154 -5.3358 2.00000
155 -5.3166 2.00000
156 -5.2842 2.00000
157 -5.2756 2.00000
158 -5.2573 2.00000
159 -5.2332 2.00000
160 -5.2274 2.00000
161 -5.2108 2.00000
162 -5.1769 2.00000
163 -5.1392 2.00000
164 -5.1154 2.00000
165 -5.0995 2.00000
166 -5.0955 2.00000
167 -5.0890 2.00000
168 -5.0005 2.00000
169 -4.9830 2.00000
170 -4.9477 2.00000
171 -4.9116 2.00000
172 -4.8975 2.00000
173 -4.8735 2.00000
174 -4.8397 2.00000
175 -4.8172 2.00000
176 -4.8100 2.00000
177 -4.7821 2.00000
178 -4.7491 2.00000
179 -4.6993 2.00000
180 -4.6886 2.00000
181 -4.6658 2.00000
182 -4.6413 2.00000
183 -4.6347 2.00000
184 -4.6116 2.00000
185 -4.5747 2.00000
186 -4.5654 2.00000
187 -4.5514 2.00000
188 -4.5306 2.00000
189 -4.5257 2.00000
190 -4.5063 2.00000
191 -4.4903 2.00000
192 -4.4374 2.00000
193 -4.4195 2.00000
194 -4.4042 2.00000
195 -4.3853 2.00000
196 -4.3757 2.00000
197 -4.3374 2.00000
198 -4.3237 2.00000
199 -4.3125 2.00000
200 -4.2654 2.00000
201 -4.2318 2.00000
202 -4.2075 2.00000
203 -4.1797 2.00000
204 -4.1523 2.00000
205 -4.1315 2.00000
206 -4.1284 2.00000
207 -4.1003 2.00000
208 -4.0814 2.00000
209 -4.0687 2.00000
210 -4.0477 2.00000
211 -4.0356 2.00000
212 -4.0151 2.00000
213 -3.9720 2.00000
214 -3.9529 2.00000
215 -3.8924 2.00000
216 -3.8675 2.00000
217 -3.8595 2.00000
218 -3.7940 2.00000
219 -3.7915 2.00000
220 -3.7681 2.00000
221 -3.7609 2.00000
222 -3.7440 2.00000
223 -3.7320 2.00000
224 -3.6888 2.00000
225 -3.6680 2.00000
226 -3.6315 2.00000
227 -3.6180 2.00000
228 -3.5962 2.00000
229 -3.5926 2.00000
230 -3.5753 2.00000
231 -3.5513 2.00000
232 -3.5389 2.00000
233 -3.5249 2.00000
234 -3.5026 2.00000
235 -3.4677 2.00000
236 -3.4398 2.00000
237 -3.4060 2.00000
238 -3.3964 2.00000
239 -3.3801 2.00000
240 -3.3544 2.00000
241 -3.3500 2.00000
242 -3.3267 2.00000
243 -3.2855 2.00000
244 -3.2702 2.00000
245 -3.2546 2.00000
246 -3.2226 2.00000
247 -3.1857 2.00000
248 -3.1721 2.00000
249 -3.1490 2.00000
250 -3.1381 2.00000
251 -3.1130 2.00000
252 -3.0954 2.00000
253 -3.0704 2.00000
254 -3.0614 2.00000
255 -3.0383 2.00000
256 -3.0009 2.00001
257 -2.9822 2.00001
258 -2.9477 2.00003
259 -2.9453 2.00003
260 -2.9389 2.00004
261 -2.9269 2.00006
262 -2.8851 2.00020
263 -2.8692 2.00031
264 -2.8586 2.00042
265 -2.8409 2.00066
266 -2.8027 2.00166
267 -2.7645 2.00386
268 -2.7294 2.00775
269 -2.7007 2.01297
270 -2.6521 2.02731
271 -2.6490 2.02849
272 -2.5893 2.05475
273 -2.5388 2.07066
274 -2.5307 2.07087
275 -2.5049 2.06360
276 -2.4825 2.04406
277 -2.4414 1.96212
278 -2.4366 1.94796
279 -2.3920 1.76167
280 -2.3789 1.68784
281 2.6699 -0.00000
282 3.1262 0.00000
283 3.6490 0.00000
284 4.0295 0.00000
285 4.3824 0.00000
286 4.4062 0.00000
287 4.4966 0.00000
288 4.5692 0.00000
289 4.6556 0.00000
290 4.8279 0.00000
291 4.9449 0.00000
292 5.0353 0.00000
293 5.1166 0.00000
294 5.3011 0.00000
295 5.3080 0.00000
296 5.3810 0.00000
297 5.4064 0.00000
298 5.4465 0.00000
299 5.5413 0.00000
300 5.5440 0.00000
301 5.5919 0.00000
302 5.7012 0.00000
303 5.7720 0.00000
304 5.8418 0.00000
305 5.8815 0.00000
306 5.9401 0.00000
307 6.0242 0.00000
308 6.0901 0.00000
309 6.1569 0.00000
310 6.2237 0.00000
311 6.2426 0.00000
312 6.2917 0.00000
313 6.3475 0.00000
314 6.3670 0.00000
315 6.4120 0.00000
316 6.4599 0.00000
317 6.4829 0.00000
318 6.4990 0.00000
319 6.5537 0.00000
320 6.5640 0.00000
321 6.6086 0.00000
322 6.6160 0.00000
323 6.6475 0.00000
324 6.6825 0.00000
325 6.7073 0.00000
326 6.7558 0.00000
327 6.8028 0.00000
328 6.8055 0.00000
329 6.8728 0.00000
330 6.8840 0.00000
331 6.9226 0.00000
332 6.9401 0.00000
333 6.9532 0.00000
334 7.0104 0.00000
335 7.0426 0.00000
336 7.0597 0.00000
337 7.1008 0.00000
338 7.1136 0.00000
339 7.1663 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1841 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57503.98840 57446.52882-68893.99614 0.81714 307.03563 -146.61928
Hartree 67605.11584 67228.16345-56766.51471 31.49378 302.88530 -41.47727
E(xc) -2611.14926 -2609.40729 -2610.83830 0.80835 -0.14770 -0.34486
Local ************************117770.90485 -9.02182 -613.41401 146.19504
n-local -803.29780 -795.59635 -778.91425 -9.66058 -0.77620 -4.11464
augment 337.04967 331.41565 328.81951 -0.29846 0.33178 3.09708
Kinetic 10558.52081 10467.64173 10425.32147 -6.62927 3.95804 46.58605
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3926138 -25.8931205 -41.6203826 7.5091292 -0.1271656 3.3221272
in kB -11.0864013 -18.6493035 -29.9767325 5.4083875 -0.0915899 2.3927343
external PRESSURE = -19.9041458 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
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0.553E+01 -.823E+02 0.643E+03 -.834E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.770E-03 -.359E-03 0.698E-03
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0.777E+02 0.126E+03 -.992E+03 -.897E+02 -.129E+03 0.102E+04 0.119E+02 0.288E+01 -.291E+02 0.400E-03 0.527E-03 0.620E-03
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0.624E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.121E+02 0.138E+02 -.539E-03 0.171E-03 0.115E-02
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0.446E+01 0.491E+02 0.702E+03 -.453E+01 -.641E+02 -.705E+03 0.159E+00 0.151E+02 0.361E+01 0.380E-03 0.351E-03 0.175E-03
0.480E+02 0.621E+02 -.184E+03 -.624E+02 -.752E+02 0.169E+03 0.133E+02 0.133E+02 0.173E+02 -.640E-03 0.292E-03 0.120E-02
0.119E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.525E-03 0.422E-03 0.698E-03
0.246E+02 0.152E+02 -.389E+03 -.347E+02 -.852E+01 0.401E+03 0.100E+02 -.673E+01 -.120E+02 -.258E-03 0.108E-03 0.705E-03
-.361E+02 0.228E+02 0.127E+03 0.459E+02 -.302E+02 -.112E+03 -.972E+01 0.739E+01 -.145E+02 -.108E-02 0.386E-04 0.158E-02
0.569E+02 -.113E+03 -.646E+03 -.741E+02 0.114E+03 0.627E+03 0.171E+02 -.766E+00 0.193E+02 0.189E-03 -.829E-03 0.174E-02
-.235E+02 -.527E+02 0.302E+03 0.292E+02 0.658E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.177E-03 0.234E-03 0.128E-02
0.471E+02 -.139E+03 -.819E+03 -.210E+02 0.127E+03 0.815E+03 -.264E+02 0.130E+02 0.441E+01 0.882E-03 -.506E-03 0.117E-02
0.566E+02 0.989E+02 -.914E+03 -.629E+02 -.102E+03 0.927E+03 0.635E+01 0.360E+01 -.131E+02 0.120E-02 0.837E-03 0.162E-02
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0.832E+02 -.153E+03 -.693E+03 -.955E+02 0.177E+03 0.667E+03 0.124E+02 -.239E+02 0.260E+02 0.104E-03 -.337E-03 0.952E-03
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-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.140E-04 0.115E-03 -.235E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.115E-04 0.107E-03 -.747E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.515E-04 -.725E-04 -.273E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.773E-05 0.866E-04 0.146E-05
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.505E-04 0.831E-04 -.231E-03
-.301E+02 0.428E+02 -.288E+02 0.356E+02 -.463E+02 0.243E+02 -.540E+01 0.355E+01 0.450E+01 -.171E-04 0.168E-04 0.137E-03
0.463E+02 0.548E+02 -.939E+02 -.522E+02 -.595E+02 0.905E+02 0.579E+01 0.469E+01 0.344E+01 -.261E-04 0.529E-04 0.836E-04
0.508E+02 -.750E+02 -.146E+03 -.561E+02 0.814E+02 0.146E+03 0.528E+01 -.636E+01 0.460E+00 -.604E-04 -.682E-04 0.157E-05
-.254E+02 0.750E+02 -.160E+03 0.278E+02 -.827E+02 0.161E+03 -.238E+01 0.774E+01 -.354E+00 -.294E-04 0.853E-04 0.148E-03
0.264E+02 -.337E+01 -.197E+03 -.305E+02 0.738E+00 0.204E+03 0.413E+01 0.266E+01 -.652E+01 -.293E-04 -.996E-04 0.150E-03
-.801E+02 -.496E+02 -.154E+03 0.869E+02 0.546E+02 0.155E+03 -.667E+01 -.502E+01 -.507E+00 -.789E-03 -.716E-03 -.121E-03
-.132E+02 -.159E+02 -.194E+03 0.160E+02 0.159E+02 0.202E+03 -.290E+01 -.822E-01 -.754E+01 0.151E-03 -.288E-03 -.553E-03
0.483E+02 -.665E+02 -.200E+03 -.504E+02 0.696E+02 0.206E+03 0.231E+01 -.349E+01 -.651E+01 0.183E-03 -.214E-03 0.890E-04
-----------------------------------------------------------------------------------------------
-.923E+02 -.779E+02 0.523E+02 0.590E-12 0.497E-12 0.566E-11 0.923E+02 0.779E+02 -.523E+02 0.249E-02 -.353E-02 0.723E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.039986 0.048933 0.024041
3.59852 1.21201 7.19910 -0.070403 -0.054509 0.025292
2.95070 0.87362 14.28322 -0.006158 -0.084723 -0.334920
0.93550 3.87752 3.50982 -0.018957 -0.008643 0.090573
0.86725 3.72603 10.84013 -0.271770 0.305229 -0.750430
3.38170 3.61775 5.35951 0.015491 0.013099 0.069665
3.33180 3.39725 12.57021 -0.013448 -0.040849 0.112635
1.21249 6.15458 8.95201 -0.049065 -0.156437 0.101069
3.65594 6.08705 7.18763 0.014844 0.022499 0.116232
3.09132 5.79730 14.38145 -0.213470 0.096054 -0.183202
1.06302 8.73520 3.43736 0.014622 -0.006639 0.094424
0.81718 8.54004 10.86348 0.190382 -0.056726 -0.045107
3.46113 8.49872 5.35635 -0.001162 -0.048566 0.093296
3.31920 8.20295 12.62004 0.151778 -0.045737 0.051835
6.04509 1.69179 9.06343 0.068076 -0.090323 -0.236739
8.42924 0.96791 7.22369 0.078476 -0.004155 -0.006317
7.88632 1.21049 14.47055 0.196904 0.027256 0.050815
5.77098 3.59982 3.48316 0.012878 0.024661 0.076817
5.80366 4.14238 10.80307 -0.184882 0.890680 -0.298945
8.20936 3.39079 5.37960 0.035311 -0.001169 0.100771
8.12298 3.44672 12.56053 -0.002321 -0.009919 -0.048144
6.11699 6.61877 9.02632 -0.049942 -0.068332 0.103185
8.49158 5.89577 7.15046 -0.003366 0.032196 0.088629
7.92500 6.42709 15.31814 -0.347788 -0.121446 0.156187
5.84218 8.47711 3.46119 0.000036 0.015132 0.085138
5.70641 9.01642 10.85556 0.346701 -0.680992 0.511952
8.30775 8.28976 5.30811 0.004350 -0.011506 0.121453
8.13740 8.33329 12.78523 0.124915 0.249449 -0.189761
9.38417 3.79214 15.24863 -0.022267 -0.215393 -0.003929
5.25248 2.19750 15.28337 0.011566 0.235297 0.186315
5.78464 4.92017 16.84745 0.260647 -0.174587 -0.403319
0.65333 0.17188 2.42458 -0.009214 -0.011418 -0.034131
0.74994 0.30361 10.27605 -0.108871 0.005334 -0.080417
2.89341 2.36961 6.29161 -0.002170 0.040051 -0.019456
2.95216 1.82858 12.94281 0.034797 0.010259 0.024502
1.46045 2.64167 2.52413 0.009798 0.007322 -0.044281
1.47769 2.71859 9.72552 -0.027475 -0.107183 -0.052163
4.03057 4.79419 6.27937 0.010410 -0.109636 -0.060465
3.43999 4.29149 13.92706 -0.006685 -0.047946 0.040424
4.48867 3.03385 4.31613 0.056531 -0.022277 -0.049900
4.32554 3.67707 11.26406 -0.456243 -0.686228 1.187896
2.12600 4.26732 4.55778 -0.073007 0.019431 -0.053568
1.88615 3.96017 12.04051 0.012099 -0.007779 0.031363
2.56083 0.70821 8.35057 0.043104 -0.001656 -0.027670
1.46469 0.71244 14.93085 0.008124 0.014806 0.039285
0.09234 1.43359 7.87808 -0.024659 0.024608 -0.038208
8.74293 2.25185 15.42619 -0.044749 0.103067 -0.050415
0.45069 5.09392 2.57366 0.007446 -0.001560 -0.020471
0.64666 5.15975 10.10701 -0.247333 0.132889 -0.355541
2.96019 7.25541 6.28748 -0.023763 0.084046 -0.069078
3.63853 6.70952 13.13989 -0.082305 0.017809 0.023757
1.57142 7.45479 2.50207 0.003848 -0.013316 -0.035833
1.35941 7.60751 9.65855 -0.022154 0.102442 0.071073
4.06550 9.69238 6.28906 0.018681 -0.062462 -0.041453
3.64725 9.21210 13.85669 -0.061756 -0.006364 0.048474
4.59993 7.91068 4.35144 0.058499 0.007646 -0.044910
4.24174 8.50351 11.33393 0.333707 0.215208 -0.415467
2.23129 9.13437 4.50555 -0.069064 0.022048 -0.054854
1.77437 8.44651 12.17943 -0.113036 0.061823 -0.031102
2.65578 5.64968 8.40041 0.027162 0.020971 -0.055295
0.23574 6.28246 7.66394 0.007282 0.047046 -0.055103
8.98600 5.26846 15.90566 0.182684 0.000111 -0.001976
5.39286 9.64919 2.45196 0.026415 -0.018337 -0.029205
5.56414 0.80571 10.34677 0.081716 -0.046581 0.257969
7.92117 1.92295 6.01240 -0.025753 0.063423 -0.026725
7.61298 1.96120 13.03573 -0.039191 0.036469 -0.017376
6.29447 2.33133 2.54012 -0.007907 -0.006472 -0.034166
6.37552 3.18754 9.61375 0.060358 -0.049724 0.206957
8.52188 4.35878 6.64657 -0.009493 -0.108278 -0.089164
8.94705 4.18297 13.72780 -0.008054 0.074731 0.056206
9.45771 3.23266 4.35854 0.093516 -0.016551 -0.079806
9.17844 3.20512 11.41567 1.085895 -0.321079 -1.740972
6.93539 3.97313 4.56129 -0.070312 0.020017 -0.052845
6.83886 4.26221 12.05374 0.028684 -0.012712 0.029288
7.34988 0.97375 8.43341 -0.104113 0.030575 0.071087
6.47551 1.06644 15.30732 0.123548 -0.257398 0.016543
4.90850 1.83569 7.92020 0.044380 0.017507 0.060042
3.82070 1.47493 15.52695 -0.101920 -0.010479 0.148756
5.35614 4.78866 2.48025 0.013303 0.010775 -0.047721
5.68422 5.66589 10.26642 -0.202491 0.027828 -0.319711
8.00619 6.80270 5.89388 -0.017715 0.076859 -0.068864
8.03822 7.00542 13.76432 0.063734 -0.055292 -0.106264
6.33458 7.19421 2.52223 0.012286 0.002190 -0.032205
6.27448 8.11851 9.63065 -0.017190 0.123235 -0.048650
8.62408 9.22829 6.60010 0.003100 -0.072264 -0.060161
8.57402 9.53734 13.93779 -0.037006 -0.000968 0.003807
9.55504 8.15649 4.28762 0.094952 -0.006300 -0.074473
9.08290 8.09782 11.38952 -1.054663 0.248052 2.177256
7.03777 8.88650 4.49301 -0.086735 0.049949 -0.077262
6.70990 8.84443 12.16831 -0.033538 -0.017135 -0.006238
7.51958 6.08489 8.43223 -0.007500 -0.013231 -0.024236
6.46900 5.72098 15.55645 -0.036652 0.031220 0.145344
5.02470 6.66391 7.83341 -0.031038 0.016869 -0.078826
3.95564 5.92047 15.76072 -0.293634 0.458424 0.882033
5.35697 3.40712 16.34277 0.029920 0.211927 0.095499
5.27351 2.69559 13.71320 -0.115735 0.100495 -0.145918
8.13960 7.64815 16.39427 0.098227 0.032595 0.055294
1.16870 3.58940 15.75977 0.019101 0.028288 0.013920
1.56199 6.33189 14.64087 0.164339 -0.065744 -0.010416
7.01412 4.53823 17.91651 0.132874 -0.090449 0.105081
4.76552 5.69242 17.92706 0.163442 -0.022941 0.460515
0.96103 1.11568 2.52083 -0.000586 -0.004174 0.005483
1.90207 2.92574 1.70741 0.006804 -0.011800 0.019498
0.89076 5.98822 2.57460 -0.000822 -0.009104 0.010965
2.00258 7.70348 1.66802 0.000965 -0.009515 0.035320
5.72800 0.84158 2.53904 0.001546 -0.013967 -0.012267
6.67070 2.59686 1.68494 0.001377 -0.005746 0.024072
5.73064 5.71084 2.54542 0.005815 -0.007537 0.008209
6.72419 7.44694 1.66909 0.007946 -0.012931 0.031512
5.95798 2.23943 13.17674 0.051814 0.001801 -0.036434
0.79054 0.15493 14.49905 -0.090560 -0.032155 -0.019564
7.50772 8.38215 16.31364 0.038926 0.066935 0.051560
1.43551 2.64599 15.78874 -0.013340 0.062588 -0.001484
1.09048 5.99740 15.42729 0.002234 0.019524 -0.036874
7.77300 5.14005 17.95863 0.119365 0.027950 -0.055387
5.13703 5.69110 18.83404 -0.071274 -0.095516 -0.371121
3.62837 6.38206 16.57744 0.226958 -0.384772 -0.802409
-----------------------------------------------------------------------------------
total drift: -0.001622 -0.020783 0.059090
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3625808863 eV
energy without entropy= -846.5051190885 energy(sigma->0) = -846.41009362
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.987 0.503 2.121
4 0.627 0.982 0.504 2.113
5 0.625 0.999 0.533 2.156
6 0.619 0.975 0.509 2.103
7 0.607 0.933 0.478 2.018
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.991 0.505 2.126
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 0.473 2.039
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 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.939 0.464 2.021
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.981 0.519 2.116
28 0.597 0.882 0.424 1.903
29 0.622 0.955 0.473 2.050
30 0.624 0.976 0.499 2.100
31 0.607 0.913 0.446 1.966
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 2.971 0.006 4.214
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 1.237 3.008 0.006 4.251
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 3.005 0.006 4.250
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.237 2.958 0.006 4.200
48 1.239 2.973 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 2.991 0.006 4.235
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.984 0.007 4.231
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.956 0.006 4.202
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 1.242 2.990 0.007 4.239
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 1.241 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
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 1.239 2.959 0.006 4.205
77 1.231 3.005 0.005 4.241
78 1.242 2.979 0.007 4.229
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 2.968 0.004 4.201
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 2.945 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.950 0.005 4.194
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.238 2.970 0.006 4.214
93 1.230 3.008 0.005 4.243
94 1.240 2.978 0.009 4.227
95 1.227 2.996 0.004 4.227
96 1.246 2.982 0.011 4.239
97 1.244 2.954 0.011 4.209
98 1.245 2.957 0.011 4.213
99 1.244 2.959 0.010 4.213
100 1.246 2.947 0.010 4.203
101 1.248 2.942 0.011 4.200
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.155
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 0.157
115 0.154 0.006 0.000 0.160
116 0.152 0.005 0.000 0.158
117 0.143 0.005 0.000 0.149
--------------------------------------------------
tot 108.11 239.29 16.10 363.50
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1073.892
User time (sec): 857.959
System time (sec): 215.933
Elapsed time (sec): 1074.687
Maximum memory used (kb): 951540.
Average memory used (kb): N/A
Minor page faults: 328532
Major page faults: 0
Voluntary context switches: 26061