iterations/neb0_image07_iter24_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 03:28:27
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 0.304 0.089 0.609- 55 1.62 45 1.64 35 1.64 78 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 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.351 0.538- 39 1.64 43 1.65 35 1.66 41 1.68
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 0.320 0.597 0.616- 39 1.62 99 1.62 51 1.63 94 1.66
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 88 1.63 59 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.840 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.810 0.655 0.652- 92 1.64 97 1.65 82 1.68 62 1.70
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 0.837 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.223 0.653- 95 1.62 78 1.63 96 1.66 76 1.71
31 0.591 0.508 0.719- 100 1.64 95 1.65 92 1.66 101 1.70
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 0.304 0.189 0.553- 3 1.64 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 0.357 0.442 0.597- 10 1.62 7 1.64
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.68
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.195 0.407 0.514- 5 1.60 7 1.65
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.64
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.377 0.689 0.563- 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 0.944 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.866 0.520- 14 1.63 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 0.927 0.542 0.678- 29 1.67 24 1.70
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 0.783 0.200 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 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.514- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.667 0.099 0.651- 17 1.65 30 1.71
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.63 3 1.65
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 0.830 0.718 0.586- 28 1.66 24 1.68
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 0.886 0.979 0.594- 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 1.68
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 0.661 0.579 0.661- 24 1.64 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.403 0.615 0.677- 117 1.02 10 1.66
95 0.555 0.350 0.697- 30 1.62 31 1.65
96 0.542 0.272 0.585- 110 0.99 30 1.66
97 0.831 0.780 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.162 0.648 0.625- 114 0.97 10 1.62
100 0.712 0.467 0.764- 115 0.96 31 1.64
101 0.493 0.592 0.767- 116 0.98 31 1.70
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 0.614 0.229 0.561- 96 0.99
111 0.081 0.016 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.113 0.615 0.658- 99 0.97
115 0.794 0.521 0.768- 100 0.96
116 0.521 0.587 0.807- 101 0.98
117 0.371 0.667 0.712- 94 1.02
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
0.303540620 0.088754740 0.608965210
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.343105730 0.350713400 0.538157150
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.319608010 0.597374190 0.615647420
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341866760 0.839904500 0.538971760
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.812808990 0.121976750 0.616833030
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833837610 0.353496230 0.536130270
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.810208210 0.654736200 0.652457650
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836856990 0.856084750 0.545095110
0.964353500 0.387897190 0.650791240
0.543066120 0.222676400 0.652765260
0.591373060 0.507500730 0.718692900
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.304012070 0.188638650 0.552640810
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356538440 0.442412070 0.596552170
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194677500 0.406829880 0.514179690
0.262802610 0.072679470 0.356440280
0.150929360 0.072826600 0.637225370
0.009476160 0.147120430 0.336272340
0.896394890 0.231036510 0.658107410
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.376703910 0.688874880 0.562704840
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373730900 0.943558340 0.591698500
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.183174790 0.865677200 0.519664790
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.926935290 0.541518470 0.678376980
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782966820 0.200198910 0.555931860
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918371760 0.429252320 0.586082640
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701999630 0.436638130 0.514461680
0.754273190 0.099930330 0.359976310
0.666706860 0.098856060 0.651427650
0.503729170 0.188385610 0.338070050
0.394636260 0.148259710 0.662768530
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.830134560 0.717718480 0.586368420
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885883360 0.978712710 0.593544530
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689366120 0.907804770 0.519205840
0.771688900 0.624455430 0.359925960
0.660840900 0.578952290 0.660992060
0.515654500 0.683876040 0.334365410
0.403125520 0.615250500 0.676714660
0.555208250 0.350266270 0.696886940
0.542172140 0.272070640 0.584844010
0.830656020 0.780410140 0.699012310
0.121028360 0.365713600 0.672649700
0.162380900 0.647839590 0.624698700
0.712376630 0.466638210 0.764324600
0.492669840 0.591833490 0.766895210
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
0.614284310 0.229489130 0.561130800
0.081192400 0.015798430 0.618788760
0.768787300 0.858385910 0.695093620
0.147683440 0.268679230 0.673990050
0.113126290 0.615084530 0.658219050
0.794010950 0.520709100 0.768236470
0.520718890 0.586719800 0.806793120
0.371469260 0.666842770 0.712139810
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
0.30354062 0.08875474 0.60896521
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34310573 0.35071340 0.53815715
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31960801 0.59737419 0.61564742
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34186676 0.83990450 0.53897176
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81280899 0.12197675 0.61683303
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83383761 0.35349623 0.53613027
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81020821 0.65473620 0.65245765
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83685699 0.85608475 0.54509511
0.96435350 0.38789719 0.65079124
0.54306612 0.22267640 0.65276526
0.59137306 0.50750073 0.71869290
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30401207 0.18863865 0.55264081
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35653844 0.44241207 0.59655217
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19467750 0.40682988 0.51417969
0.26280261 0.07267947 0.35644028
0.15092936 0.07282660 0.63722537
0.00947616 0.14712043 0.33627234
0.89639489 0.23103651 0.65810741
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37670391 0.68887488 0.56270484
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37373090 0.94355834 0.59169850
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18317479 0.86567720 0.51966479
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92693529 0.54151847 0.67837698
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78296682 0.20019891 0.55593186
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91837176 0.42925232 0.58608264
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70199963 0.43663813 0.51446168
0.75427319 0.09993033 0.35997631
0.66670686 0.09885606 0.65142765
0.50372917 0.18838561 0.33807005
0.39463626 0.14825971 0.66276853
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.83013456 0.71771848 0.58636842
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88588336 0.97871271 0.59354453
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68936612 0.90780477 0.51920584
0.77168890 0.62445543 0.35992596
0.66084090 0.57895229 0.66099206
0.51565450 0.68387604 0.33436541
0.40312552 0.61525050 0.67671466
0.55520825 0.35026627 0.69688694
0.54217214 0.27207064 0.58484401
0.83065602 0.78041014 0.69901231
0.12102836 0.36571360 0.67264970
0.16238090 0.64783959 0.62469870
0.71237663 0.46663821 0.76432460
0.49266984 0.59183349 0.76689521
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
0.61428431 0.22948913 0.56113080
0.08119240 0.01579843 0.61878876
0.76878730 0.85838591 0.69509362
0.14768344 0.26867923 0.67399005
0.11312629 0.61508453 0.65821905
0.79401095 0.52070910 0.76823647
0.52071889 0.58671980 0.80679312
0.37146926 0.66684277 0.71213981
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95779693 0.86485459 14.26664207
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.34333203 3.41746360 12.60777350
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.11436272 5.82100527 14.42319075
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.33125911 8.18429822 12.62685792
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92027090 1.18858048 14.45096684
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12518050 3.44458038 12.56028840
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.89492806 6.37995905 15.28556904
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15460230 8.34196375 12.77031381
9.39696910 3.77979435 15.24652892
5.29181005 2.16983010 15.29277563
5.76252834 4.94524951 16.83730728
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.96239089 1.83815537 12.94709205
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.47422465 4.31100478 13.97583334
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89699986 3.96428054 12.04603724
2.56083273 0.70821201 8.35056882
1.47070398 0.70964569 14.92871206
0.09233874 1.43358855 7.87808077
8.73475865 2.25129369 15.41792981
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.67072344 6.71261727 13.18286893
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64175348 9.19433440 13.86212311
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78491377 8.43543565 12.17454041
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.03235409 5.27672926 15.89279881
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62947924 1.95080224 13.02419372
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94890831 4.18277197 13.73055654
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84050903 4.25474166 12.05264361
7.34987933 0.97375311 8.43340980
6.49660499 0.96328508 15.26143853
4.90849823 1.83568967 7.92019695
3.84546200 1.44469006 15.52712903
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.08909680 6.99367854 13.73725171
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63233094 9.53688983 13.90537131
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71740407 8.84594018 12.16378827
7.51958358 6.08489354 8.43223021
6.43944520 5.64149638 15.48551046
5.02470246 6.66390697 7.83340583
3.92818407 5.99519775 15.85385451
5.41012685 3.41310662 16.32644423
5.28309883 2.65114338 13.70153832
8.09417807 7.60456614 16.37623671
1.17933907 3.56363035 15.75862192
1.58229145 6.31275627 14.63524124
6.94162584 4.54707204 17.90635214
4.80073258 5.76701491 17.96657557
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
5.98578289 2.23621552 13.14599282
0.79116473 0.15394496 14.49678506
7.49130946 8.36438699 16.28443090
1.43907470 2.61809639 15.79002321
1.10233877 5.99358049 15.42054527
7.73709678 5.07395610 17.99799818
5.07405149 5.71718548 18.90129104
3.61971534 6.49792934 16.68378358
--------------------------------------------------------------------------------------------------------
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 1355 (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) : 0.4233944E+04 (-0.2385727E+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 = 46039.96373344
-Hartree energ DENC = -76154.56095165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71166304
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00762069
eigenvalues EBANDS = -1924.22238555
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.94435500 eV
energy without entropy = 4233.95197569 energy(sigma->0) = 4233.94689523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4659166E+04 (-0.4561437E+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 = 46039.96373344
-Hartree energ DENC = -76154.56095165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71166304
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01699227
eigenvalues EBANDS = -6583.41298151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.22162800 eV
energy without entropy = -425.23862027 energy(sigma->0) = -425.22729209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5169753E+03 (-0.5146972E+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 = 46039.96373344
-Hartree energ DENC = -76154.56095165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71166304
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06038341
eigenvalues EBANDS = -7100.43162862
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.19688397 eV
energy without entropy = -942.25726738 energy(sigma->0) = -942.21701177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1242981E+02 (-0.1238348E+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 = 46039.96373344
-Hartree energ DENC = -76154.56095165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71166304
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06514382
eigenvalues EBANDS = -7112.86619790
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.62669284 eV
energy without entropy = -954.69183666 energy(sigma->0) = -954.64840745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3983979E+00 (-0.3978540E+00)
number of electron 560.0000427 magnetization
augmentation part 51.8815031 magnetization
Broyden mixing:
rms(total) = 0.81039E+01 rms(broyden)= 0.80982E+01
rms(prec ) = 0.84164E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -76154.56095165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71166304
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06373451
eigenvalues EBANDS = -7113.26318648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.02509073 eV
energy without entropy = -955.08882524 energy(sigma->0) = -955.04633557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080042E+03 (-0.4705532E+02)
number of electron 560.0000365 magnetization
augmentation part 42.2364204 magnetization
Broyden mixing:
rms(total) = 0.37501E+01 rms(broyden)= 0.37478E+01
rms(prec ) = 0.37840E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
1.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -77476.34201112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.46934198
PAW double counting = 45787.54533243 -45390.87173251
entropy T*S EENTRO = 0.11083150
eigenvalues EBANDS = -5743.61354884
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02088214 eV
energy without entropy = -847.13171365 energy(sigma->0) = -847.05782598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4205022E+00 (-0.1442880E+01)
number of electron 560.0000362 magnetization
augmentation part 41.5559707 magnetization
Broyden mixing:
rms(total) = 0.14652E+01 rms(broyden)= 0.14649E+01
rms(prec ) = 0.14949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2726
1.2726 1.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -77699.22707044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.48555059
PAW double counting = 65240.08028468 -64843.06844983
entropy T*S EENTRO = 0.06841794
eigenvalues EBANDS = -5531.62001735
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60037998 eV
energy without entropy = -846.66879792 energy(sigma->0) = -846.62318596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.4106105E+00 (-0.1284105E+00)
number of electron 560.0000362 magnetization
augmentation part 41.7661410 magnetization
Broyden mixing:
rms(total) = 0.61963E+00 rms(broyden)= 0.61959E+00
rms(prec ) = 0.63782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4918
1.0610 1.0610 2.3533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -77804.37055920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.42798455
PAW double counting = 75081.20787205 -74684.22206358
entropy T*S EENTRO = 0.01851417
eigenvalues EBANDS = -5429.93242191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18976949 eV
energy without entropy = -846.20828366 energy(sigma->0) = -846.19594088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6817153E-01 (-0.6581328E-01)
number of electron 560.0000362 magnetization
augmentation part 41.7052730 magnetization
Broyden mixing:
rms(total) = 0.12597E+00 rms(broyden)= 0.12592E+00
rms(prec ) = 0.13868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4577
2.4561 1.3331 1.0208 1.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -77926.40673732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.75642465
PAW double counting = 82467.59599462 -82071.12701924
entropy T*S EENTRO = 0.01242548
eigenvalues EBANDS = -5312.63359059
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12159796 eV
energy without entropy = -846.13402343 energy(sigma->0) = -846.12573978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.1396733E-01 (-0.1389443E-01)
number of electron 560.0000363 magnetization
augmentation part 41.6566588 magnetization
Broyden mixing:
rms(total) = 0.71936E-01 rms(broyden)= 0.71882E-01
rms(prec ) = 0.82943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
2.5501 1.5327 0.9891 0.9891 1.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -77961.07274287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.76103974
PAW double counting = 82562.03814057 -82165.58908782
entropy T*S EENTRO = 0.02005246
eigenvalues EBANDS = -5278.94593715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10763063 eV
energy without entropy = -846.12768309 energy(sigma->0) = -846.11431479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1073085E-01 (-0.2157925E-02)
number of electron 560.0000363 magnetization
augmentation part 41.6710506 magnetization
Broyden mixing:
rms(total) = 0.44984E-01 rms(broyden)= 0.44904E-01
rms(prec ) = 0.57842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
2.4461 2.0603 1.0007 1.0007 1.0004 1.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -77979.92289717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99021622
PAW double counting = 82415.46832510 -82018.92732827
entropy T*S EENTRO = 0.02809184
eigenvalues EBANDS = -5260.41421194
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09689978 eV
energy without entropy = -846.12499163 energy(sigma->0) = -846.10626373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) : 0.3861058E-02 (-0.1925380E-02)
number of electron 560.0000361 magnetization
augmentation part 41.6646182 magnetization
Broyden mixing:
rms(total) = 0.79134E-01 rms(broyden)= 0.78782E-01
rms(prec ) = 0.89896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
2.5083 2.0560 1.0081 1.0081 1.0489 1.0489 0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -77998.24321466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10896325
PAW double counting = 82111.29684279 -81714.71769926
entropy T*S EENTRO = 0.03698762
eigenvalues EBANDS = -5242.25582290
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09303872 eV
energy without entropy = -846.13002635 energy(sigma->0) = -846.10536793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.7317222E-02 (-0.8275143E-03)
number of electron 560.0000363 magnetization
augmentation part 41.6642199 magnetization
Broyden mixing:
rms(total) = 0.21293E-01 rms(broyden)= 0.20769E-01
rms(prec ) = 0.31771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2506
2.4549 2.3716 1.0610 1.0610 1.0203 1.0203 0.7221 0.2939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -78002.94659856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17454147
PAW double counting = 82086.62660574 -81690.03838905
entropy T*S EENTRO = 0.03449276
eigenvalues EBANDS = -5237.61727829
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08572150 eV
energy without entropy = -846.12021426 energy(sigma->0) = -846.09721909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.7953158E-03 (-0.4480632E-03)
number of electron 560.0000362 magnetization
augmentation part 41.6662350 magnetization
Broyden mixing:
rms(total) = 0.30427E-01 rms(broyden)= 0.30358E-01
rms(prec ) = 0.38186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3031
2.6236 2.6236 1.0573 1.0573 1.1321 1.1321 0.9195 0.9195 0.2631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -78015.98384548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23024446
PAW double counting = 81993.23067543 -81596.60919398
entropy T*S EENTRO = 0.04191894
eigenvalues EBANDS = -5224.67562998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08492619 eV
energy without entropy = -846.12684513 energy(sigma->0) = -846.09889917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) : 0.2412981E-02 (-0.3362771E-03)
number of electron 560.0000362 magnetization
augmentation part 41.6667133 magnetization
Broyden mixing:
rms(total) = 0.26374E-01 rms(broyden)= 0.26270E-01
rms(prec ) = 0.36220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
2.5685 2.5685 1.0407 1.0407 1.1596 1.1596 1.0209 0.8869 0.4816 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -78027.36541161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28271429
PAW double counting = 81941.64943778 -81545.00695049
entropy T*S EENTRO = 0.05739827
eigenvalues EBANDS = -5213.38060587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08251321 eV
energy without entropy = -846.13991147 energy(sigma->0) = -846.10164596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1499349E-02 (-0.1325246E-03)
number of electron 560.0000362 magnetization
augmentation part 41.6672454 magnetization
Broyden mixing:
rms(total) = 0.15541E-01 rms(broyden)= 0.15472E-01
rms(prec ) = 0.22904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2061
2.8447 2.5450 1.1696 1.1696 0.9812 0.9812 0.9934 0.9934 0.7700 0.5542
0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -78026.99948962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28362163
PAW double counting = 81949.67525411 -81553.03339387
entropy T*S EENTRO = 0.04455285
eigenvalues EBANDS = -5213.73546208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08401255 eV
energy without entropy = -846.12856540 energy(sigma->0) = -846.09886350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.2193731E-02 (-0.1590301E-03)
number of electron 560.0000362 magnetization
augmentation part 41.6662590 magnetization
Broyden mixing:
rms(total) = 0.28327E-01 rms(broyden)= 0.28286E-01
rms(prec ) = 0.34441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3207
3.4747 2.5386 0.6768 1.4572 1.4572 1.1934 1.1934 0.9954 0.9954 0.8661
0.7359 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -78035.63995085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32735841
PAW double counting = 81943.83252368 -81547.18059769
entropy T*S EENTRO = 0.04630665
eigenvalues EBANDS = -5205.15275091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08620629 eV
energy without entropy = -846.13251294 energy(sigma->0) = -846.10164184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4641307E-02 (-0.2762438E-03)
number of electron 560.0000362 magnetization
augmentation part 41.6653844 magnetization
Broyden mixing:
rms(total) = 0.16055E-01 rms(broyden)= 0.15968E-01
rms(prec ) = 0.18363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3156
3.6427 2.5358 0.6888 1.5809 1.5809 1.1750 1.1750 0.9667 0.9667 0.8847
0.8202 0.8202 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -78047.24921458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37335381
PAW double counting = 81973.17919298 -81576.51726067
entropy T*S EENTRO = 0.03819709
eigenvalues EBANDS = -5193.59602065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09084759 eV
energy without entropy = -846.12904468 energy(sigma->0) = -846.10357996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2036621E-02 (-0.8962817E-04)
number of electron 560.0000362 magnetization
augmentation part 41.6661110 magnetization
Broyden mixing:
rms(total) = 0.12297E-01 rms(broyden)= 0.12276E-01
rms(prec ) = 0.14097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2987
3.6808 2.5423 0.6938 1.7134 1.7134 1.0404 1.0404 1.1667 1.1667 0.9001
0.8323 0.8323 0.5939 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -78049.86978124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36906824
PAW double counting = 81986.61337254 -81589.95239973
entropy T*S EENTRO = 0.03643929
eigenvalues EBANDS = -5190.97048774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09288421 eV
energy without entropy = -846.12932350 energy(sigma->0) = -846.10503064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.1503163E-02 (-0.9140445E-05)
number of electron 560.0000362 magnetization
augmentation part 41.6660780 magnetization
Broyden mixing:
rms(total) = 0.86771E-02 rms(broyden)= 0.86686E-02
rms(prec ) = 0.10200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
5.1429 2.6744 2.4045 0.6962 1.6439 1.6439 1.0324 1.0324 1.0576 1.0576
0.9545 0.8543 0.7743 0.7743 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -78051.63124038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36811040
PAW double counting = 81991.53711597 -81594.87876337
entropy T*S EENTRO = 0.03438699
eigenvalues EBANDS = -5189.20490141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09438738 eV
energy without entropy = -846.12877436 energy(sigma->0) = -846.10584971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3921
total energy-change (2. order) :-0.2911266E-02 (-0.1289373E-04)
number of electron 560.0000363 magnetization
augmentation part 41.6656700 magnetization
Broyden mixing:
rms(total) = 0.45947E-02 rms(broyden)= 0.45343E-02
rms(prec ) = 0.51206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5281
5.8915 2.7829 2.5629 1.8553 1.8553 0.6964 1.0645 1.0645 1.0758 1.0758
0.9544 0.9544 0.7946 0.7946 0.7614 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -78055.97858454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37129654
PAW double counting = 82014.43849317 -81617.78737943
entropy T*S EENTRO = 0.03062931
eigenvalues EBANDS = -5184.85265812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09729864 eV
energy without entropy = -846.12792796 energy(sigma->0) = -846.10750841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) :-0.9470413E-03 (-0.5084125E-04)
number of electron 560.0000363 magnetization
augmentation part 41.6653242 magnetization
Broyden mixing:
rms(total) = 0.46884E-02 rms(broyden)= 0.46783E-02
rms(prec ) = 0.53314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
6.1851 2.7424 2.4484 1.9088 1.9088 0.6964 1.0869 1.0869 1.0550 1.0550
0.8842 0.8842 0.9242 0.9242 0.7113 0.7113 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -78057.18798230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37418287
PAW double counting = 82014.42113295 -81617.77327094
entropy T*S EENTRO = 0.02873233
eigenvalues EBANDS = -5183.64194502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09824568 eV
energy without entropy = -846.12697801 energy(sigma->0) = -846.10782313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.3639158E-03 (-0.4504859E-04)
number of electron 560.0000362 magnetization
augmentation part 41.6654023 magnetization
Broyden mixing:
rms(total) = 0.61778E-02 rms(broyden)= 0.61751E-02
rms(prec ) = 0.69388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4819
6.2651 2.5612 2.4804 2.1039 2.1039 0.6964 1.0612 1.0612 0.8257 0.8257
1.0304 1.0304 0.9728 0.9728 0.8316 0.8316 0.7544 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -78057.36011186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37302531
PAW double counting = 82007.81878331 -81611.17103944
entropy T*S EENTRO = 0.02797278
eigenvalues EBANDS = -5183.46814413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09860960 eV
energy without entropy = -846.12658238 energy(sigma->0) = -846.10793386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1288155E-03 (-0.1634501E-04)
number of electron 560.0000363 magnetization
augmentation part 41.6654418 magnetization
Broyden mixing:
rms(total) = 0.61401E-02 rms(broyden)= 0.61392E-02
rms(prec ) = 0.68272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
6.2678 2.5506 2.4760 2.1176 2.1176 0.6964 1.0608 1.0608 0.8310 0.8310
1.0243 1.0243 0.9773 0.9773 0.8330 0.8330 0.7512 0.2647 0.0541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -78057.50974254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37377482
PAW double counting = 82008.65639134 -81612.00834135
entropy T*S EENTRO = 0.02761462
eigenvalues EBANDS = -5183.31933973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09873842 eV
energy without entropy = -846.12635303 energy(sigma->0) = -846.10794329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.1245932E-03 (-0.7532378E-06)
number of electron 560.0000363 magnetization
augmentation part 41.6654960 magnetization
Broyden mixing:
rms(total) = 0.59905E-02 rms(broyden)= 0.59902E-02
rms(prec ) = 0.67098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6036
7.2283 3.6448 3.1861 2.4891 0.6965 1.5746 1.3256 1.3256 1.1670 1.1670
1.0568 1.0568 1.0458 0.8344 0.8344 0.8142 0.8142 0.7730 0.7730 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -78057.56857897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37297895
PAW double counting = 82008.16329448 -81611.51495262
entropy T*S EENTRO = 0.02724263
eigenvalues EBANDS = -5183.25975190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09886301 eV
energy without entropy = -846.12610563 energy(sigma->0) = -846.10794388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) :-0.5183848E-03 (-0.1647674E-04)
number of electron 560.0000363 magnetization
augmentation part 41.6655485 magnetization
Broyden mixing:
rms(total) = 0.63288E-02 rms(broyden)= 0.63240E-02
rms(prec ) = 0.72701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5484
7.2528 3.9951 3.1059 2.4946 0.6965 1.4093 1.4093 1.4040 1.1634 1.1634
1.0499 1.0499 1.0690 0.8157 0.8157 0.8124 0.8124 0.7796 0.7796 0.2647
0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -78057.83393754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37228506
PAW double counting = 82008.85867556 -81612.21004272
entropy T*S EENTRO = 0.02612782
eigenvalues EBANDS = -5182.99339399
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09938139 eV
energy without entropy = -846.12550921 energy(sigma->0) = -846.10809067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1562955E-03 (-0.3898946E-04)
number of electron 560.0000363 magnetization
augmentation part 41.6655659 magnetization
Broyden mixing:
rms(total) = 0.75567E-02 rms(broyden)= 0.75559E-02
rms(prec ) = 0.86926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
7.4921 3.2696 3.2696 2.5462 0.6965 1.5148 1.5148 1.1055 1.1055 0.8891
0.8891 1.2822 1.0605 1.0605 1.0856 0.7704 0.7704 0.7804 0.7804 0.2647
0.3955 0.3968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -78057.88943582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37254730
PAW double counting = 82008.96422135 -81612.31556230
entropy T*S EENTRO = 0.02596381
eigenvalues EBANDS = -5182.93817645
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09953769 eV
energy without entropy = -846.12550150 energy(sigma->0) = -846.10819229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.8632019E-04 (-0.8390072E-05)
number of electron 560.0000363 magnetization
augmentation part 41.6656044 magnetization
Broyden mixing:
rms(total) = 0.81335E-02 rms(broyden)= 0.81333E-02
rms(prec ) = 0.91621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4573
7.4976 3.1064 3.1064 2.5800 0.6965 1.6859 1.6859 1.1113 1.1113 1.0841
1.0841 1.0353 1.0353 0.8746 0.8746 0.7960 0.7960 0.7634 0.7634 0.2647
0.5532 0.5532 0.4599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -78057.79103865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37216453
PAW double counting = 82008.95763991 -81612.30901494
entropy T*S EENTRO = 0.02609888
eigenvalues EBANDS = -5183.03620552
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09945137 eV
energy without entropy = -846.12555025 energy(sigma->0) = -846.10815100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.4364192E-06 (-0.7749258E-06)
number of electron 560.0000363 magnetization
augmentation part 41.6656044 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.96373344
-Hartree energ DENC = -78057.79133720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37217787
PAW double counting = 82008.96368381 -81612.31505702
entropy T*S EENTRO = 0.02609998
eigenvalues EBANDS = -5183.03592281
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09945093 eV
energy without entropy = -846.12555091 energy(sigma->0) = -846.10815093
--------------------------------------------------------------------------------------------------------
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 -90.1148 2 -90.1938 3 -89.8985 4 -90.0114 5 -89.8190
6 -90.1993 7 -90.1343 8 -90.0165 9 -90.1448 10 -89.7712
11 -89.9933 12 -90.1969 13 -90.1904 14 -89.9875 15 -90.2625
16 -90.1753 17 -90.8541 18 -90.0239 19 -90.1180 20 -90.1705
21 -90.1609 22 -90.0651 23 -90.0774 24 -90.4800 25 -90.0093
26 -90.3298 27 -90.1710 28 -90.9844 29 -90.5178 30 -90.3877
31 -90.2547 32 -75.5516 33 -76.0826 34 -76.0876 35 -75.6159
36 -76.5502 37 -75.8757 38 -76.0850 39 -75.6577 40 -76.0839
41 -75.9196 42 -76.0880 43 -75.3560 44 -76.0422 45 -76.0110
46 -76.0538 47 -76.4086 48 -75.5709 49 -75.7677 50 -76.0461
51 -75.9134 52 -76.5328 53 -76.0155 54 -76.0985 55 -75.9024
56 -76.0767 57 -76.0656 58 -76.0738 59 -76.0897 60 -75.9808
61 -75.9501 62 -76.2364 63 -75.5726 64 -76.2658 65 -76.0768
66 -76.6030 67 -76.5952 68 -76.1974 69 -76.0515 70 -76.2906
71 -76.0957 72 -76.0627 73 -76.0743 74 -76.2783 75 -76.1177
76 -76.3372 77 -76.1443 78 -75.9309 79 -75.5959 80 -75.8907
81 -76.0422 82 -76.2427 83 -76.5927 84 -76.0290 85 -76.0940
86 -76.6465 87 -76.0818 88 -76.2846 89 -76.0629 90 -76.2044
91 -76.0376 92 -75.9078 93 -76.0591 94 -76.1690 95 -76.0299
96 -76.0407 97 -75.9887 98 -76.0735 99 -75.7519 100 -75.4821
101 -75.9327 102 -39.0293 103 -40.7761 104 -39.0652 105 -40.7511
106 -39.0362 107 -40.8116 108 -39.0693 109 -40.8118 110 -40.0014
111 -40.0178 112 -40.2389 113 -39.9184 114 -39.8690 115 -40.0189
116 -40.1075 117 -39.6973
E-fermi : -1.9720 XC(G=0): -6.1393 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.0653 2.00000
2 -21.7257 2.00000
3 -21.5572 2.00000
4 -21.4548 2.00000
5 -21.4297 2.00000
6 -21.3983 2.00000
7 -21.3789 2.00000
8 -21.3499 2.00000
9 -21.3353 2.00000
10 -21.3153 2.00000
11 -21.2850 2.00000
12 -21.2373 2.00000
13 -21.1909 2.00000
14 -21.0939 2.00000
15 -20.9757 2.00000
16 -20.8865 2.00000
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19 -20.8439 2.00000
20 -20.8323 2.00000
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23 -20.6940 2.00000
24 -20.6387 2.00000
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26 -20.3959 2.00000
27 -20.3880 2.00000
28 -20.3764 2.00000
29 -20.3534 2.00000
30 -20.3388 2.00000
31 -20.3213 2.00000
32 -20.2642 2.00000
33 -20.1953 2.00000
34 -20.1692 2.00000
35 -20.1536 2.00000
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37 -20.0201 2.00000
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55 -19.7166 2.00000
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57 -19.7034 2.00000
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60 -19.6732 2.00000
61 -19.6610 2.00000
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65 -19.5830 2.00000
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67 -19.5202 2.00000
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83 -10.0355 2.00000
84 -9.8451 2.00000
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86 -9.7318 2.00000
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90 -9.6320 2.00000
91 -9.4531 2.00000
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95 -8.8791 2.00000
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98 -8.7106 2.00000
99 -8.6654 2.00000
100 -8.6011 2.00000
101 -8.5906 2.00000
102 -8.5394 2.00000
103 -8.4333 2.00000
104 -8.2169 2.00000
105 -8.1852 2.00000
106 -8.1520 2.00000
107 -8.1128 2.00000
108 -8.1022 2.00000
109 -8.0749 2.00000
110 -8.0634 2.00000
111 -8.0235 2.00000
112 -7.9638 2.00000
113 -7.9558 2.00000
114 -7.9026 2.00000
115 -7.8986 2.00000
116 -7.8696 2.00000
117 -7.8394 2.00000
118 -7.7927 2.00000
119 -7.7667 2.00000
120 -7.7562 2.00000
121 -7.6785 2.00000
122 -7.6290 2.00000
123 -7.6151 2.00000
124 -7.5930 2.00000
125 -7.5809 2.00000
126 -7.5624 2.00000
127 -7.5307 2.00000
128 -7.4980 2.00000
129 -7.4602 2.00000
130 -7.4313 2.00000
131 -7.4005 2.00000
132 -7.3897 2.00000
133 -7.3695 2.00000
134 -7.2992 2.00000
135 -7.2787 2.00000
136 -7.2573 2.00000
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138 -7.0689 2.00000
139 -6.8028 2.00000
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144 -5.8249 2.00000
145 -5.7466 2.00000
146 -5.6728 2.00000
147 -5.5627 2.00000
148 -5.5200 2.00000
149 -5.4587 2.00000
150 -5.4506 2.00000
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152 -5.4045 2.00000
153 -5.3693 2.00000
154 -5.3509 2.00000
155 -5.3261 2.00000
156 -5.3058 2.00000
157 -5.2971 2.00000
158 -5.2233 2.00000
159 -5.2123 2.00000
160 -5.2053 2.00000
161 -5.1908 2.00000
162 -5.1589 2.00000
163 -5.1241 2.00000
164 -5.1032 2.00000
165 -5.0794 2.00000
166 -5.0587 2.00000
167 -5.0192 2.00000
168 -4.9907 2.00000
169 -4.9593 2.00000
170 -4.9321 2.00000
171 -4.9168 2.00000
172 -4.8853 2.00000
173 -4.8651 2.00000
174 -4.8467 2.00000
175 -4.8057 2.00000
176 -4.7917 2.00000
177 -4.7870 2.00000
178 -4.7539 2.00000
179 -4.7238 2.00000
180 -4.7053 2.00000
181 -4.6656 2.00000
182 -4.6466 2.00000
183 -4.6115 2.00000
184 -4.6047 2.00000
185 -4.5807 2.00000
186 -4.5719 2.00000
187 -4.5441 2.00000
188 -4.5288 2.00000
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190 -4.4799 2.00000
191 -4.4734 2.00000
192 -4.4490 2.00000
193 -4.4331 2.00000
194 -4.4141 2.00000
195 -4.3980 2.00000
196 -4.3677 2.00000
197 -4.3207 2.00000
198 -4.3016 2.00000
199 -4.2696 2.00000
200 -4.2295 2.00000
201 -4.1958 2.00000
202 -4.1880 2.00000
203 -4.1795 2.00000
204 -4.1672 2.00000
205 -4.1532 2.00000
206 -4.1374 2.00000
207 -4.1074 2.00000
208 -4.0949 2.00000
209 -4.0285 2.00000
210 -4.0006 2.00000
211 -3.9939 2.00000
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213 -3.9370 2.00000
214 -3.9157 2.00000
215 -3.8900 2.00000
216 -3.8668 2.00000
217 -3.8565 2.00000
218 -3.8458 2.00000
219 -3.8180 2.00000
220 -3.7919 2.00000
221 -3.7529 2.00000
222 -3.7154 2.00000
223 -3.6858 2.00000
224 -3.6596 2.00000
225 -3.6377 2.00000
226 -3.6294 2.00000
227 -3.6192 2.00000
228 -3.5842 2.00000
229 -3.5667 2.00000
230 -3.5280 2.00000
231 -3.5119 2.00000
232 -3.4853 2.00000
233 -3.4806 2.00000
234 -3.4578 2.00000
235 -3.4539 2.00000
236 -3.4354 2.00000
237 -3.4076 2.00000
238 -3.3865 2.00000
239 -3.3855 2.00000
240 -3.3655 2.00000
241 -3.3262 2.00000
242 -3.2978 2.00000
243 -3.2718 2.00000
244 -3.2309 2.00000
245 -3.2298 2.00000
246 -3.2141 2.00000
247 -3.1971 2.00000
248 -3.1632 2.00000
249 -3.1222 2.00000
250 -3.1027 2.00000
251 -3.0960 2.00000
252 -3.0664 2.00000
253 -3.0469 2.00000
254 -3.0453 2.00000
255 -3.0408 2.00000
256 -3.0057 2.00000
257 -2.9965 2.00000
258 -2.9878 2.00000
259 -2.9563 2.00000
260 -2.9522 2.00000
261 -2.9082 2.00000
262 -2.8794 2.00000
263 -2.8623 2.00000
264 -2.8481 2.00000
265 -2.8108 2.00000
266 -2.7716 2.00000
267 -2.7370 2.00000
268 -2.7257 2.00000
269 -2.6968 2.00000
270 -2.6818 2.00001
271 -2.6556 2.00001
272 -2.6442 2.00002
273 -2.5937 2.00010
274 -2.5663 2.00022
275 -2.5454 2.00039
276 -2.4832 2.00180
277 -2.4783 2.00201
278 -2.4334 2.00525
279 -2.1453 2.01018
280 -2.1276 1.96841
281 2.7330 -0.00000
282 3.0460 -0.00000
283 3.6475 0.00000
284 4.0447 0.00000
285 4.2992 0.00000
286 4.3207 0.00000
287 4.5251 0.00000
288 4.6441 0.00000
289 4.7006 0.00000
290 4.8439 0.00000
291 4.9414 0.00000
292 5.0290 0.00000
293 5.0527 0.00000
294 5.2209 0.00000
295 5.2429 0.00000
296 5.3473 0.00000
297 5.3922 0.00000
298 5.4302 0.00000
299 5.4973 0.00000
300 5.5682 0.00000
301 5.5910 0.00000
302 5.6958 0.00000
303 5.7895 0.00000
304 5.8378 0.00000
305 5.8864 0.00000
306 5.9534 0.00000
307 6.0536 0.00000
308 6.1291 0.00000
309 6.1603 0.00000
310 6.1921 0.00000
311 6.2064 0.00000
312 6.2389 0.00000
313 6.3500 0.00000
314 6.3787 0.00000
315 6.3996 0.00000
316 6.4465 0.00000
317 6.4631 0.00000
318 6.5141 0.00000
319 6.5256 0.00000
320 6.5607 0.00000
321 6.5872 0.00000
322 6.6156 0.00000
323 6.6452 0.00000
324 6.6594 0.00000
325 6.7160 0.00000
326 6.7408 0.00000
327 6.7626 0.00000
328 6.7937 0.00000
329 6.8441 0.00000
330 6.8499 0.00000
331 6.9052 0.00000
332 6.9115 0.00000
333 6.9811 0.00000
334 6.9876 0.00000
335 7.0088 0.00000
336 7.0656 0.00000
337 7.1018 0.00000
338 7.1160 0.00000
339 7.1528 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.0492 2.00000
2 -21.6435 2.00000
3 -21.6001 2.00000
4 -21.5409 2.00000
5 -21.4812 2.00000
6 -21.3926 2.00000
7 -21.3435 2.00000
8 -21.3153 2.00000
9 -21.3120 2.00000
10 -21.2870 2.00000
11 -21.2452 2.00000
12 -21.2209 2.00000
13 -21.1852 2.00000
14 -21.1698 2.00000
15 -21.1044 2.00000
16 -21.0439 2.00000
17 -20.9252 2.00000
18 -20.9033 2.00000
19 -20.8608 2.00000
20 -20.8234 2.00000
21 -20.7119 2.00000
22 -20.6275 2.00000
23 -20.5996 2.00000
24 -20.5363 2.00000
25 -20.5330 2.00000
26 -20.4584 2.00000
27 -20.4291 2.00000
28 -20.4028 2.00000
29 -20.3195 2.00000
30 -20.2877 2.00000
31 -20.2726 2.00000
32 -20.2407 2.00000
33 -20.1936 2.00000
34 -20.1467 2.00000
35 -20.1084 2.00000
36 -20.0757 2.00000
37 -20.0437 2.00000
38 -19.9804 2.00000
39 -19.9614 2.00000
40 -19.9306 2.00000
41 -19.9068 2.00000
42 -19.8911 2.00000
43 -19.8615 2.00000
44 -19.8388 2.00000
45 -19.8214 2.00000
46 -19.7958 2.00000
47 -19.7944 2.00000
48 -19.7787 2.00000
49 -19.7693 2.00000
50 -19.7607 2.00000
51 -19.7592 2.00000
52 -19.7455 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57493.24585 57498.45662-68951.92733 -21.06995 323.78754 -147.86027
Hartree 67607.46077 67274.66212-56825.99747 15.90840 315.87227 -46.89901
E(xc) -2610.41585 -2608.67232 -2610.04496 0.78485 -0.09702 -0.31742
Local ************************117889.73055 28.03766 -643.35543 153.44542
n-local -804.51856 -795.97700 -780.03852 -9.88965 -0.93455 -3.96912
augment 337.18168 331.44144 328.79275 -0.24530 0.28137 2.99471
Kinetic 10556.79724 10464.85004 10419.84856 -5.54950 2.56088 44.78908
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2902580 -28.1286119 -46.0392241 7.9765069 -1.8849463 2.1833924
in kB -13.1734053 -20.2593974 -33.1593661 5.7450124 -1.3576168 1.5725701
external PRESSURE = -22.1973896 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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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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0.554E+01 -.823E+02 0.643E+03 -.835E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.512E+01 -.399E-02 0.190E-04 0.311E-01
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0.190E+02 0.209E+03 -.897E+03 -.271E+02 -.232E+03 0.911E+03 0.801E+01 0.244E+02 -.137E+02 -.139E-01 0.201E-01 -.222E-01
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0.748E+02 0.121E+03 -.992E+03 -.867E+02 -.125E+03 0.102E+04 0.120E+02 0.371E+01 -.281E+02 -.926E-02 0.136E-01 -.669E-01
0.710E+02 -.472E+02 0.905E+03 -.931E+02 0.414E+02 -.928E+03 0.222E+02 0.591E+01 0.237E+02 -.196E-02 0.146E-02 -.366E-01
0.454E+02 -.576E+02 -.112E+03 -.566E+02 0.698E+02 0.127E+03 0.111E+02 -.120E+02 -.155E+02 -.118E-01 -.115E-01 0.712E-01
0.623E+02 0.448E+02 0.564E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.138E+02 -.652E-02 -.713E-02 0.627E-01
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0.444E+01 0.491E+02 0.702E+03 -.450E+01 -.641E+02 -.705E+03 0.159E+00 0.150E+02 0.364E+01 -.309E-02 -.128E-01 0.318E-01
0.458E+02 0.636E+02 -.179E+03 -.596E+02 -.771E+02 0.163E+03 0.130E+02 0.138E+02 0.174E+02 0.108E-01 -.397E-02 0.479E-01
0.121E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.207E+01 -.205E+02 -.413E+01 -.597E-02 0.310E-02 0.338E-01
0.258E+02 0.170E+02 -.388E+03 -.358E+02 -.105E+02 0.401E+03 0.998E+01 -.651E+01 -.121E+02 -.950E-02 0.830E-02 0.383E-01
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0.485E+02 -.106E+03 -.632E+03 -.652E+02 0.104E+03 0.611E+03 0.172E+02 0.266E+01 0.211E+02 -.294E-02 -.251E-01 0.180E-01
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0.582E+02 -.139E+03 -.827E+03 -.356E+02 0.127E+03 0.825E+03 -.231E+02 0.121E+02 0.281E+01 0.137E-01 -.132E-01 -.685E-02
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0.591E+01 -.665E+01 -.498E+03 -.269E+02 0.294E+02 0.491E+03 0.212E+02 -.226E+02 0.701E+01 -.434E-01 -.126E-01 -.258E-03
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0.883E+02 -.148E+03 -.689E+03 -.102E+03 0.171E+03 0.662E+03 0.132E+02 -.226E+02 0.269E+02 0.769E-02 -.137E-01 -.196E-01
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0.142E+03 -.131E+03 -.856E+03 -.168E+03 0.147E+03 0.839E+03 0.264E+02 -.155E+02 0.163E+02 0.251E-01 -.217E-01 -.474E-01
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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 0.274E-02 -.230E-02 -.997E-02
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.311E-02 0.109E-01 -.429E-02
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.665E-03 0.992E-04 -.872E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.245E-02 0.701E-02 -.443E-02
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.773E-03 -.119E-02 -.950E-02
-.298E+02 0.390E+02 -.279E+02 0.350E+02 -.421E+02 0.236E+02 -.538E+01 0.314E+01 0.452E+01 -.972E-02 0.334E-02 0.653E-02
0.453E+02 0.540E+02 -.950E+02 -.510E+02 -.586E+02 0.916E+02 0.575E+01 0.461E+01 0.339E+01 0.781E-02 0.681E-02 -.107E-02
0.476E+02 -.758E+02 -.145E+03 -.525E+02 0.823E+02 0.145E+03 0.498E+01 -.651E+01 0.546E+00 -.185E-03 -.197E-02 -.341E-02
-.250E+02 0.748E+02 -.161E+03 0.274E+02 -.826E+02 0.161E+03 -.232E+01 0.775E+01 -.370E+00 0.171E-02 -.107E-02 -.882E-02
0.275E+02 -.406E+01 -.197E+03 -.318E+02 0.151E+01 0.204E+03 0.424E+01 0.256E+01 -.657E+01 0.222E-03 -.208E-02 -.341E-02
-.856E+02 -.437E+02 -.156E+03 0.934E+02 0.486E+02 0.157E+03 -.730E+01 -.459E+01 -.975E+00 -.232E-01 -.149E-01 -.973E-02
-.624E+01 -.108E+02 -.195E+03 0.863E+01 0.103E+02 0.202E+03 -.211E+01 0.294E+00 -.793E+01 0.301E-02 -.314E-02 -.193E-01
0.463E+02 -.674E+02 -.197E+03 -.477E+02 0.698E+02 0.201E+03 0.190E+01 -.339E+01 -.591E+01 0.421E-02 -.378E-02 -.278E-02
-----------------------------------------------------------------------------------------------
-.902E+02 -.835E+02 0.419E+02 0.810E-12 0.242E-12 -.853E-13 0.902E+02 0.836E+02 -.444E+02 0.143E-01 -.753E-01 0.258E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 0.008973 0.130170 0.236890
3.59852 1.21201 7.19910 -0.071418 -0.052817 0.086780
2.95780 0.86485 14.26664 0.135096 0.192266 0.068387
0.93550 3.87752 3.50982 -0.002216 -0.038561 0.104838
0.86725 3.72603 10.84013 0.159325 0.433473 -0.189323
3.38170 3.61775 5.35951 -0.003434 0.013231 0.059530
3.34333 3.41746 12.60777 -0.139668 -0.306507 -0.337249
1.21249 6.15458 8.95201 -0.109515 -0.227151 0.350773
3.65594 6.08705 7.18763 -0.023012 0.005597 0.187490
3.11436 5.82101 14.42319 0.171484 -0.081646 0.334848
1.06302 8.73520 3.43736 0.002352 -0.002216 0.097733
0.81718 8.54004 10.86348 0.339611 -0.136223 0.062336
3.46113 8.49872 5.35635 -0.010590 -0.035953 0.058602
3.33126 8.18430 12.62686 -0.031654 0.306729 -0.000029
6.04509 1.69179 9.06343 0.017199 -0.025193 -0.065504
8.42924 0.96791 7.22369 0.080438 -0.014379 0.045964
7.92027 1.18858 14.45097 -0.192634 0.080342 0.136106
5.77098 3.59982 3.48316 0.046335 -0.014404 0.126201
5.80366 4.14238 10.80307 -0.342178 0.775186 -0.135949
8.20936 3.39079 5.37960 0.029760 0.029592 0.059783
8.12518 3.44458 12.56029 0.121676 -0.029518 0.047510
6.11699 6.61877 9.02632 -0.065460 -0.059950 0.236913
8.49158 5.89577 7.15046 0.062533 0.036449 0.159893
7.89493 6.37996 15.28557 0.239526 0.249428 0.141078
5.84218 8.47711 3.46119 0.039692 0.002078 0.132054
5.70641 9.01642 10.85556 0.354057 -0.645799 0.650226
8.30775 8.28976 5.30811 -0.000674 0.006204 0.040961
8.15460 8.34196 12.77031 0.006966 -0.116689 0.142218
9.39697 3.77979 15.24653 0.020178 0.009744 -0.011413
5.29181 2.16983 15.29278 -0.134142 -0.128609 -0.242801
5.76253 4.94525 16.83731 -0.315328 -0.066073 -0.030459
0.65333 0.17188 2.42458 -0.006141 -0.001883 -0.019343
0.74994 0.30361 10.27605 -0.121618 0.006331 -0.114607
2.89341 2.36961 6.29161 0.000733 0.044679 -0.037940
2.96239 1.83816 12.94709 0.008593 0.061874 0.129166
1.46045 2.64167 2.52413 0.009114 0.024994 -0.036383
1.47769 2.71859 9.72552 -0.038829 -0.197848 -0.169828
4.03057 4.79419 6.27937 0.018594 -0.108303 -0.076479
3.47422 4.31100 13.97583 -0.012892 -0.143458 -0.098817
4.48867 3.03385 4.31613 0.055272 -0.016683 -0.058826
4.32554 3.67707 11.26406 -0.448394 -0.597965 1.462070
2.12600 4.26732 4.55778 -0.070652 0.022736 -0.051621
1.89700 3.96428 12.04604 -0.022597 0.062121 -0.034787
2.56083 0.70821 8.35057 0.060537 -0.010626 -0.091386
1.47070 0.70965 14.92871 0.038768 -0.022795 -0.021603
0.09234 1.43359 7.87808 -0.070734 0.012372 -0.105149
8.73476 2.25129 15.41793 -0.051921 -0.011282 0.016640
0.45069 5.09392 2.57366 -0.002660 0.007505 -0.017226
0.64666 5.15975 10.10701 -0.245187 0.185463 -0.478965
2.96019 7.25541 6.28748 -0.016122 0.084667 -0.080530
3.67072 6.71262 13.18287 0.056984 0.010234 -0.241122
1.57142 7.45479 2.50207 0.005664 -0.017455 -0.031082
1.35941 7.60751 9.65855 -0.027961 0.096963 -0.025851
4.06550 9.69238 6.28906 0.020807 -0.067766 -0.052183
3.64175 9.19433 13.86212 -0.028693 -0.013992 -0.023181
4.59993 7.91068 4.35144 0.046920 0.005869 -0.043723
4.24174 8.50351 11.33393 0.380381 0.109991 -0.392038
2.23129 9.13437 4.50555 -0.056907 0.023214 -0.047024
1.78491 8.43544 12.17454 -0.097240 -0.033636 -0.071875
2.65578 5.64968 8.40041 0.087470 0.030403 -0.138621
0.23574 6.28246 7.66394 -0.046550 0.061170 -0.143571
9.03235 5.27673 15.89280 -0.444712 -0.029223 -0.050907
5.39286 9.64919 2.45196 0.011328 -0.007942 -0.032626
5.56414 0.80571 10.34677 0.096748 -0.046956 0.181671
7.92117 1.92295 6.01240 -0.029196 0.057326 -0.030434
7.62948 1.95080 13.02419 -0.021375 0.059606 -0.014038
6.29447 2.33133 2.54012 -0.011759 0.008053 -0.032710
6.37552 3.18754 9.61375 0.085274 -0.093473 0.102934
8.52188 4.35878 6.64657 -0.012192 -0.122942 -0.108035
8.94891 4.18277 13.73056 -0.098237 -0.002525 -0.044674
9.45771 3.23266 4.35854 0.089468 -0.019402 -0.068887
9.17844 3.20512 11.41567 1.161331 -0.303777 -1.834875
6.93539 3.97313 4.56129 -0.079655 0.017425 -0.055920
6.84051 4.25474 12.05264 -0.025500 0.055134 0.022008
7.34988 0.97375 8.43341 -0.054879 0.013858 0.004477
6.49660 0.96329 15.26144 -0.119336 0.555796 0.164040
4.90850 1.83569 7.92020 0.031846 0.002421 0.006494
3.84546 1.44469 15.52713 0.109621 0.168942 0.034248
5.35614 4.78866 2.48025 -0.005437 0.017657 -0.057877
5.68422 5.66589 10.26642 -0.161464 0.106946 -0.393296
8.00619 6.80270 5.89388 -0.033206 0.070913 -0.068646
8.08910 6.99368 13.73725 -0.264695 -0.050914 0.137598
6.33458 7.19421 2.52223 0.007954 0.000975 -0.034290
6.27448 8.11851 9.63065 -0.003009 0.082784 -0.129310
8.62408 9.22829 6.60010 0.007399 -0.065206 -0.058386
8.63233 9.53689 13.90537 -0.081078 -0.062538 -0.003093
9.55504 8.15649 4.28762 0.095055 -0.015980 -0.055427
9.08290 8.09782 11.38952 -0.760070 0.274097 1.767949
7.03777 8.88650 4.49301 -0.094028 0.045726 -0.074062
6.71740 8.84594 12.16379 -0.013604 -0.003579 0.022045
7.51958 6.08489 8.43223 0.005964 -0.015725 -0.079309
6.43945 5.64150 15.48551 0.478398 0.549173 0.004895
5.02470 6.66391 7.83341 -0.033761 0.016091 -0.116475
3.92818 5.99520 15.85385 -0.441688 0.528839 0.777933
5.41013 3.41311 16.32644 -0.437931 -0.487300 -0.163147
5.28310 2.65114 13.70154 0.080028 0.143228 0.140717
8.09418 7.60457 16.37624 -0.126649 -0.058895 -0.081692
1.17934 3.56363 15.75862 -0.006340 0.035358 0.015024
1.58229 6.31276 14.63524 -0.181713 0.116298 -0.008964
6.94163 4.54707 17.90635 0.680883 -0.517263 0.517040
4.80073 5.76701 17.96658 -0.247019 -0.033180 -0.141937
0.96103 1.11568 2.52083 0.000429 -0.022090 -0.003022
1.90207 2.92574 1.70741 0.006620 -0.016830 0.014105
0.89076 5.98822 2.57460 0.005095 -0.002335 0.004331
2.00258 7.70348 1.66802 -0.001092 -0.010670 0.030309
5.72800 0.84158 2.53904 0.004128 -0.015727 -0.017426
6.67070 2.59686 1.68494 0.004083 -0.011823 0.016172
5.73064 5.71084 2.54542 0.013409 0.010174 0.003977
6.72419 7.44694 1.66909 0.009467 -0.016341 0.025265
5.98578 2.23622 13.14599 -0.152385 0.022546 0.190335
0.79116 0.15394 14.49679 0.017171 0.019949 0.011284
7.49131 8.36439 16.28443 0.064154 -0.047377 0.026949
1.43907 2.61810 15.79002 -0.008984 0.028684 -0.027647
1.10234 5.99358 15.42055 -0.140845 0.008545 0.041974
7.73710 5.07396 17.99800 0.472294 0.339439 -0.020304
5.07405 5.71719 18.90129 0.291181 -0.219791 -0.373728
3.61972 6.49793 16.68378 0.444493 -0.951877 -1.541134
-----------------------------------------------------------------------------------
total drift: -0.012476 0.006654 0.054844
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0994509321 eV
energy without entropy= -846.1255509145 energy(sigma->0) = -846.10815093
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.981 0.498 2.109
4 0.627 0.982 0.503 2.113
5 0.622 0.991 0.526 2.139
6 0.619 0.975 0.509 2.103
7 0.603 0.915 0.461 1.979
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.990 0.505 2.125
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.527 2.152
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.947 0.471 2.038
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.228
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.615 0.917 0.442 1.975
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.980 0.518 2.116
28 0.599 0.889 0.430 1.917
29 0.623 0.954 0.471 2.047
30 0.617 0.943 0.466 2.026
31 0.604 0.912 0.452 1.967
32 1.239 2.975 0.009 4.222
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.974 0.006 4.215
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 2.997 0.006 4.240
40 1.235 2.990 0.006 4.231
41 1.235 2.971 0.005 4.211
42 1.234 2.992 0.005 4.231
43 1.235 3.002 0.006 4.243
44 1.235 2.991 0.006 4.232
45 1.239 2.969 0.010 4.217
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.973 0.009 4.221
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.997 0.006 4.241
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.993 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.942 0.006 4.190
63 1.239 2.972 0.009 4.221
64 1.235 2.992 0.006 4.232
65 1.234 2.998 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.240
70 1.242 2.996 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.234
74 1.237 3.000 0.006 4.244
75 1.232 3.004 0.005 4.241
76 1.242 2.936 0.006 4.185
77 1.231 3.005 0.005 4.241
78 1.242 2.968 0.007 4.217
79 1.239 2.974 0.009 4.222
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.959 0.004 4.192
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.234 2.948 0.005 4.186
87 1.229 3.010 0.004 4.243
88 1.238 2.959 0.006 4.202
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.241 2.961 0.006 4.208
93 1.231 3.007 0.005 4.243
94 1.237 2.959 0.008 4.204
95 1.226 2.992 0.004 4.222
96 1.244 2.976 0.010 4.230
97 1.245 2.948 0.011 4.203
98 1.245 2.956 0.011 4.213
99 1.244 2.967 0.011 4.221
100 1.242 2.973 0.011 4.226
101 1.244 2.942 0.010 4.196
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 0.146 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.147 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.157 0.006 0.000 0.163
116 0.153 0.006 0.000 0.159
117 0.135 0.005 0.000 0.140
--------------------------------------------------
tot 108.08 239.14 16.02 363.24
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): 1105.801
User time (sec): 883.089
System time (sec): 222.712
Elapsed time (sec): 1106.419
Maximum memory used (kb): 948360.
Average memory used (kb): N/A
Minor page faults: 343311
Major page faults: 0
Voluntary context switches: 26077