iterations/neb0_image07_iter57_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 15:19:06
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.610- 55 1.63 45 1.63 78 1.63 35 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.349 0.537- 39 1.63 43 1.64 35 1.66 41 1.66
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.595 0.614- 39 1.61 94 1.63 51 1.63 99 1.64
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.842 0.539- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.124 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.660 0.654- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.855 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.539 0.226 0.652- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.594 0.504 0.719- 95 1.65 92 1.66 100 1.67 101 1.68
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 0.188 0.553- 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 0.353 0.440 0.594- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.66
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.406 0.514- 5 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.150 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.231 0.658- 17 1.65 29 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.373 0.689 0.561- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.945 0.591- 3 1.63 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.867 0.520- 14 1.63 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 0.922 0.540 0.679- 29 1.66 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.58 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.110 0.653- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.392 0.151 0.663- 30 1.62 3 1.63
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.825 0.719 0.588- 28 1.66 24 1.66
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.880 0.979 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.70
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.664 0.587 0.664- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.406 0.607 0.673- 117 0.99 10 1.63
95 0.549 0.350 0.698- 30 1.61 31 1.65
96 0.541 0.277 0.585- 110 0.98 30 1.65
97 0.835 0.785 0.700- 112 0.97 24 1.64
98 0.120 0.368 0.673- 113 0.98 29 1.62
99 0.160 0.650 0.625- 114 0.98 10 1.64
100 0.720 0.466 0.765- 115 0.97 31 1.67
101 0.489 0.584 0.765- 116 0.98 31 1.68
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.611 0.230 0.562- 96 0.98
111 0.081 0.016 0.619- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.147 0.271 0.674- 98 0.98
114 0.112 0.616 0.659- 99 0.98
115 0.797 0.528 0.767- 100 0.97
116 0.527 0.584 0.804- 101 0.98
117 0.373 0.655 0.708- 94 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.302898820 0.089692510 0.609643350
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342024680 0.348701990 0.536533990
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.317156330 0.594971560 0.613799740
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340774140 0.841764640 0.538658620
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.809387810 0.124213020 0.617659720
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833595540 0.353756290 0.536106880
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.813080460 0.659579740 0.653899340
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835129900 0.855322720 0.545702960
0.963016460 0.389083280 0.650842700
0.538977910 0.225773550 0.652353620
0.594268420 0.504475510 0.719118130
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.302973210 0.187813800 0.552523860
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.353091610 0.440336900 0.594435910
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193551600 0.406488060 0.513952090
0.262802610 0.072679470 0.356440280
0.150300220 0.073160390 0.637365900
0.009476160 0.147120430 0.336272340
0.897195590 0.231059330 0.658477430
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.373494330 0.688682430 0.560920730
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.374315660 0.945445310 0.591475010
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182055870 0.866705560 0.519874880
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.921895350 0.540480070 0.678957790
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.781270650 0.201261560 0.556408460
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918209680 0.429243280 0.585968060
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701836870 0.437373980 0.514514270
0.754273190 0.099930330 0.359976310
0.664560110 0.109678850 0.653426030
0.503729170 0.188385610 0.338070050
0.392167150 0.151301240 0.662819720
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.824828530 0.718764950 0.587522460
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.879933510 0.978678650 0.594926640
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688480500 0.907640940 0.519363470
0.771688900 0.624455430 0.359925960
0.663732720 0.587239200 0.664185060
0.515654500 0.683876040 0.334365410
0.406174910 0.607374960 0.672633620
0.549309100 0.350001590 0.697579140
0.541211390 0.276662190 0.585326330
0.835184700 0.784800850 0.699791210
0.119884480 0.368312160 0.672699750
0.160350320 0.649775050 0.624981670
0.719682730 0.465829180 0.764784660
0.488823930 0.584285510 0.765162660
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
0.611444700 0.229736250 0.562432100
0.081139980 0.015869170 0.618864590
0.770378380 0.860119640 0.696287340
0.147307740 0.271488560 0.673931310
0.111805370 0.615506750 0.658522740
0.797444750 0.527626090 0.766579180
0.527144180 0.584065160 0.803770240
0.372512610 0.654725610 0.707554520
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
0.30289882 0.08969251 0.60964335
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34202468 0.34870199 0.53653399
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31715633 0.59497156 0.61379974
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34077414 0.84176464 0.53865862
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80938781 0.12421302 0.61765972
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83359554 0.35375629 0.53610688
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81308046 0.65957974 0.65389934
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83512990 0.85532272 0.54570296
0.96301646 0.38908328 0.65084270
0.53897791 0.22577355 0.65235362
0.59426842 0.50447551 0.71911813
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30297321 0.18781380 0.55252386
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35309161 0.44033690 0.59443591
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19355160 0.40648806 0.51395209
0.26280261 0.07267947 0.35644028
0.15030022 0.07316039 0.63736590
0.00947616 0.14712043 0.33627234
0.89719559 0.23105933 0.65847743
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37349433 0.68868243 0.56092073
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37431566 0.94544531 0.59147501
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18205587 0.86670556 0.51987488
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92189535 0.54048007 0.67895779
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78127065 0.20126156 0.55640846
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91820968 0.42924328 0.58596806
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70183687 0.43737398 0.51451427
0.75427319 0.09993033 0.35997631
0.66456011 0.10967885 0.65342603
0.50372917 0.18838561 0.33807005
0.39216715 0.15130124 0.66281972
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82482853 0.71876495 0.58752246
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87993351 0.97867865 0.59492664
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68848050 0.90764094 0.51936347
0.77168890 0.62445543 0.35992596
0.66373272 0.58723920 0.66418506
0.51565450 0.68387604 0.33436541
0.40617491 0.60737496 0.67263362
0.54930910 0.35000159 0.69757914
0.54121139 0.27666219 0.58532633
0.83518470 0.78480085 0.69979121
0.11988448 0.36831216 0.67269975
0.16035032 0.64977505 0.62498167
0.71968273 0.46582918 0.76478466
0.48882393 0.58428551 0.76516266
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
0.61144470 0.22973625 0.56243210
0.08113998 0.01586917 0.61886459
0.77037838 0.86011964 0.69628734
0.14730774 0.27148856 0.67393131
0.11180537 0.61550675 0.65852274
0.79744475 0.52762609 0.76657918
0.52714418 0.58406516 0.80377024
0.37251261 0.65472561 0.70755452
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95154303 0.87399252 14.28252932
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33279793 3.39786378 12.56974663
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.09047277 5.79759327 14.37990389
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32061227 8.20242402 12.61952178
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88693382 1.21037142 14.47033427
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12282169 3.44711449 12.55974043
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92291619 6.42715605 15.31934449
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.13777299 8.33453829 12.78455432
9.38394055 3.79135199 15.24773451
5.25197323 2.20000972 15.28313186
5.79074165 4.91577080 16.84726943
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95226791 1.83011777 12.94435218
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.44063764 4.29078366 13.92625428
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88602873 3.96094973 12.04070510
2.56083273 0.70821201 8.35056882
1.46457344 0.71289825 14.93200435
0.09233874 1.43358855 7.87808077
8.74256093 2.25151605 15.42659852
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.63944827 6.71074198 13.14107137
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64745157 9.21272164 13.85688726
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77401066 8.44545632 12.17946233
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.98324330 5.26661076 15.90640584
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.61295122 1.96115704 13.03535935
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94732895 4.18268388 13.72787220
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83892305 4.26191202 12.05387567
7.34987933 0.97375311 8.43340980
6.47568637 1.06874581 15.30825593
4.90849823 1.83568967 7.92019695
3.82140220 1.47432770 15.52832830
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.03739314 7.00387568 13.76428819
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.57435370 9.53655794 13.93775095
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70877431 8.84434376 12.16748118
7.51958358 6.08489354 8.43223021
6.46762402 5.72224668 15.56031505
5.02470246 6.66390697 7.83340583
3.95789830 5.91845597 15.75824521
5.35264365 3.41052749 16.34266087
5.27373697 2.69588491 13.71283795
8.13830698 7.64735062 16.39448453
1.16819274 3.58895155 15.75979448
1.56250483 6.33161602 14.64187057
7.01281882 4.53918860 17.91713028
4.76325680 5.69346498 17.92598595
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
5.95811282 2.23862354 13.17647926
0.79065393 0.15463427 14.49856158
7.50681346 8.38128101 16.31239699
1.43541376 2.64547140 15.78864707
1.08946730 5.99769473 15.42766003
7.77055683 5.14135746 17.95917172
5.13666158 5.69131782 18.83047198
3.62988208 6.37985586 16.57636088
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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 1361 (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) : 0.4238141E+04 (-0.2386347E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -76162.18426819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09547145
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02073594
eigenvalues EBANDS = -1929.02480142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.14060458 eV
energy without entropy = 4238.16134052 energy(sigma->0) = 4238.14751656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4667000E+04 (-0.4569140E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -76162.18426819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09547145
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01404211
eigenvalues EBANDS = -6596.05939534
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.85921128 eV
energy without entropy = -428.87325339 energy(sigma->0) = -428.86389198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139187E+03 (-0.5117045E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -76162.18426819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09547145
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.12699085
eigenvalues EBANDS = -7110.09107926
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.77794647 eV
energy without entropy = -942.90493732 energy(sigma->0) = -942.82027675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1224344E+02 (-0.1219772E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -76162.18426819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09547145
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13724661
eigenvalues EBANDS = -7122.34477959
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.02139104 eV
energy without entropy = -955.15863765 energy(sigma->0) = -955.06713991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4015746E+00 (-0.4010437E+00)
number of electron 560.0000299 magnetization
augmentation part 51.8932630 magnetization
Broyden mixing:
rms(total) = 0.81256E+01 rms(broyden)= 0.81200E+01
rms(prec ) = 0.84380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -76162.18426819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09547145
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13498304
eigenvalues EBANDS = -7122.74409058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.42296559 eV
energy without entropy = -955.55794864 energy(sigma->0) = -955.46795994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1079756E+03 (-0.4707275E+02)
number of electron 560.0000259 magnetization
augmentation part 42.2603527 magnetization
Broyden mixing:
rms(total) = 0.37631E+01 rms(broyden)= 0.37607E+01
rms(prec ) = 0.37971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -77488.92974942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.91577259
PAW double counting = 45894.81614191 -45498.19290094
entropy T*S EENTRO = 0.09940889
eigenvalues EBANDS = -5748.08826017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.44739387 eV
energy without entropy = -847.54680276 energy(sigma->0) = -847.48053016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6323349E+00 (-0.1486588E+01)
number of electron 560.0000256 magnetization
augmentation part 41.5732213 magnetization
Broyden mixing:
rms(total) = 0.14793E+01 rms(broyden)= 0.14791E+01
rms(prec ) = 0.15083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2305 1.3442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -77707.84827424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.07042899
PAW double counting = 65477.35185452 -65080.42469504
entropy T*S EENTRO = 0.09268241
eigenvalues EBANDS = -5539.98924885
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81505892 eV
energy without entropy = -846.90774134 energy(sigma->0) = -846.84595306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3256331E+00 (-0.1083838E+00)
number of electron 560.0000259 magnetization
augmentation part 41.7534986 magnetization
Broyden mixing:
rms(total) = 0.59806E+00 rms(broyden)= 0.59793E+00
rms(prec ) = 0.61824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
1.0762 1.0762 2.3423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -77816.83675381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.18913053
PAW double counting = 76000.43226938 -75603.51334321
entropy T*S EENTRO = 0.08162717
eigenvalues EBANDS = -5434.77454918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48942583 eV
energy without entropy = -846.57105300 energy(sigma->0) = -846.51663488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.7951013E-01 (-0.7053494E-01)
number of electron 560.0000258 magnetization
augmentation part 41.7465741 magnetization
Broyden mixing:
rms(total) = 0.14218E+00 rms(broyden)= 0.14195E+00
rms(prec ) = 0.15764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
2.5375 1.1341 1.1341 0.7270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -77934.48306936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.08109865
PAW double counting = 82808.03061966 -82411.56628235
entropy T*S EENTRO = 0.05951428
eigenvalues EBANDS = -5321.46398986
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40991570 eV
energy without entropy = -846.46942998 energy(sigma->0) = -846.42975379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1225634E-01 (-0.1423354E-01)
number of electron 560.0000257 magnetization
augmentation part 41.6970527 magnetization
Broyden mixing:
rms(total) = 0.15399E+00 rms(broyden)= 0.15353E+00
rms(prec ) = 0.16995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
2.5320 1.1418 1.1418 0.7256 0.2118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -77971.27625555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37637375
PAW double counting = 83510.71103414 -83114.36033009
entropy T*S EENTRO = 0.08927658
eigenvalues EBANDS = -5285.86995147
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39765936 eV
energy without entropy = -846.48693594 energy(sigma->0) = -846.42741822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.2271450E-01 (-0.3533604E-02)
number of electron 560.0000257 magnetization
augmentation part 41.6866039 magnetization
Broyden mixing:
rms(total) = 0.11574E+00 rms(broyden)= 0.11568E+00
rms(prec ) = 0.12805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
2.5623 1.1841 1.1503 0.6423 0.6423 0.4413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -77973.33224055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41817818
PAW double counting = 83402.12431994 -83005.76307756
entropy T*S EENTRO = 0.10052702
eigenvalues EBANDS = -5283.85484517
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37494485 eV
energy without entropy = -846.47547188 energy(sigma->0) = -846.40845386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4173
total energy-change (2. order) :-0.6822098E-03 (-0.4501619E-02)
number of electron 560.0000260 magnetization
augmentation part 41.6908507 magnetization
Broyden mixing:
rms(total) = 0.13915E+00 rms(broyden)= 0.13873E+00
rms(prec ) = 0.16147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0502
2.5723 1.3718 1.0776 0.7697 0.7697 0.5740 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -77980.79196767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52934704
PAW double counting = 83205.91940803 -82809.51091009
entropy T*S EENTRO = 0.11421431
eigenvalues EBANDS = -5276.56791196
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37562706 eV
energy without entropy = -846.48984137 energy(sigma->0) = -846.41369850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.1689416E-01 (-0.3327556E-02)
number of electron 560.0000257 magnetization
augmentation part 41.6872684 magnetization
Broyden mixing:
rms(total) = 0.69537E-01 rms(broyden)= 0.68985E-01
rms(prec ) = 0.82943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0531
2.5586 1.8874 1.0008 1.0008 0.5892 0.5892 0.5804 0.2179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -77991.33971390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62353627
PAW double counting = 82959.84619463 -82563.39938455
entropy T*S EENTRO = 0.12069380
eigenvalues EBANDS = -5266.14225244
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35873290 eV
energy without entropy = -846.47942671 energy(sigma->0) = -846.39896417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3714
total energy-change (2. order) :-0.1813123E-02 (-0.5165776E-02)
number of electron 560.0000258 magnetization
augmentation part 41.6770810 magnetization
Broyden mixing:
rms(total) = 0.10794E+00 rms(broyden)= 0.10732E+00
rms(prec ) = 0.12593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0309
2.5576 2.1544 1.0128 1.0128 0.8896 0.5840 0.5840 0.2414 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -78004.39549390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77349743
PAW double counting = 82651.67462113 -82255.19717859
entropy T*S EENTRO = 0.12247276
eigenvalues EBANDS = -5253.27065813
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36054603 eV
energy without entropy = -846.48301878 energy(sigma->0) = -846.40137028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.5821875E-02 (-0.1197142E-02)
number of electron 560.0000257 magnetization
augmentation part 41.6771729 magnetization
Broyden mixing:
rms(total) = 0.70017E-01 rms(broyden)= 0.69152E-01
rms(prec ) = 0.81307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9703
2.4982 2.3321 1.0332 1.0332 0.7607 0.6177 0.6177 0.3791 0.2156 0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -78012.85768604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81549693
PAW double counting = 82537.56459448 -82141.05923881
entropy T*S EENTRO = 0.13330589
eigenvalues EBANDS = -5244.88338988
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35472415 eV
energy without entropy = -846.48803005 energy(sigma->0) = -846.39915945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.2765156E-02 (-0.1466152E-02)
number of electron 560.0000256 magnetization
augmentation part 41.6755242 magnetization
Broyden mixing:
rms(total) = 0.30938E-01 rms(broyden)= 0.30673E-01
rms(prec ) = 0.39420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9650
2.5417 2.2910 1.0763 1.0763 0.9177 0.7665 0.5752 0.5752 0.3517 0.2219
0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -78017.35657656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84033168
PAW double counting = 82475.70492948 -82079.18932479
entropy T*S EENTRO = 0.13339740
eigenvalues EBANDS = -5240.41690948
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35195900 eV
energy without entropy = -846.48535639 energy(sigma->0) = -846.39642479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.9236959E-03 (-0.3689657E-03)
number of electron 560.0000257 magnetization
augmentation part 41.6803057 magnetization
Broyden mixing:
rms(total) = 0.15452E-01 rms(broyden)= 0.15331E-01
rms(prec ) = 0.24015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0296
2.6389 2.6389 1.1467 1.1467 1.0895 1.0895 0.6623 0.5740 0.5740 0.3511
0.2218 0.2218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -78024.11344712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84013104
PAW double counting = 82455.03657697 -82058.49795958
entropy T*S EENTRO = 0.13434166
eigenvalues EBANDS = -5233.68287156
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35103530 eV
energy without entropy = -846.48537696 energy(sigma->0) = -846.39581585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1258586E-02 (-0.3820785E-03)
number of electron 560.0000256 magnetization
augmentation part 41.6809992 magnetization
Broyden mixing:
rms(total) = 0.25106E-01 rms(broyden)= 0.25029E-01
rms(prec ) = 0.32049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
2.9907 2.5816 1.6288 0.9944 0.9944 1.0178 0.9311 0.7173 0.5695 0.5695
0.3510 0.2212 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -78038.20596782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90176939
PAW double counting = 82384.90015773 -81988.34101337
entropy T*S EENTRO = 0.13934293
eigenvalues EBANDS = -5219.67877602
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35229389 eV
energy without entropy = -846.49163682 energy(sigma->0) = -846.39874153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.2162976E-02 (-0.5290413E-03)
number of electron 560.0000257 magnetization
augmentation part 41.6816675 magnetization
Broyden mixing:
rms(total) = 0.14740E-01 rms(broyden)= 0.14528E-01
rms(prec ) = 0.18445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0694
3.2840 2.5747 1.3741 1.2700 1.2700 1.1939 0.5741 0.5741 0.8061 0.6603
0.5949 0.3533 0.2212 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -78047.41577439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93118000
PAW double counting = 82394.10891157 -81997.54243625
entropy T*S EENTRO = 0.14271410
eigenvalues EBANDS = -5210.51124518
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35445686 eV
energy without entropy = -846.49717097 energy(sigma->0) = -846.40202823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2210449E-02 (-0.1642119E-03)
number of electron 560.0000257 magnetization
augmentation part 41.6801826 magnetization
Broyden mixing:
rms(total) = 0.12001E-01 rms(broyden)= 0.11989E-01
rms(prec ) = 0.14384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0884
3.4873 2.5762 1.5610 1.5610 1.2101 1.2101 0.8842 0.5754 0.5754 0.6864
0.6864 0.5166 0.3538 0.2212 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -78052.35255066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95553074
PAW double counting = 82406.32332397 -82009.75886080
entropy T*S EENTRO = 0.14312582
eigenvalues EBANDS = -5205.59942966
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35666731 eV
energy without entropy = -846.49979314 energy(sigma->0) = -846.40437592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2179167E-02 (-0.1155223E-03)
number of electron 560.0000257 magnetization
augmentation part 41.6793627 magnetization
Broyden mixing:
rms(total) = 0.11639E-01 rms(broyden)= 0.11593E-01
rms(prec ) = 0.13579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1236
3.7638 2.5930 2.2883 1.2223 1.2223 1.0893 0.8975 0.8365 0.8365 0.5741
0.5741 0.7022 0.5821 0.3535 0.2212 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -78056.41170834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96656606
PAW double counting = 82431.38396989 -82034.82017052
entropy T*S EENTRO = 0.14348067
eigenvalues EBANDS = -5201.55317751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35884648 eV
energy without entropy = -846.50232715 energy(sigma->0) = -846.40667337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1837161E-02 (-0.6053464E-04)
number of electron 560.0000257 magnetization
augmentation part 41.6799657 magnetization
Broyden mixing:
rms(total) = 0.66318E-02 rms(broyden)= 0.66003E-02
rms(prec ) = 0.77300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
4.5937 2.6133 2.4170 1.4222 1.4222 0.9848 0.9848 1.0266 1.0266 0.5744
0.5744 0.7147 0.7147 0.5342 0.3537 0.2212 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -78059.29978219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96664326
PAW double counting = 82454.35639410 -82057.79341299
entropy T*S EENTRO = 0.14324754
eigenvalues EBANDS = -5198.66596664
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36068364 eV
energy without entropy = -846.50393118 energy(sigma->0) = -846.40843282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1543410E-02 (-0.2095345E-04)
number of electron 560.0000257 magnetization
augmentation part 41.6798131 magnetization
Broyden mixing:
rms(total) = 0.55319E-02 rms(broyden)= 0.55273E-02
rms(prec ) = 0.64876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
5.4883 2.6734 2.4153 1.6325 1.6325 1.0159 1.0159 1.0681 1.0681 0.5742
0.5742 0.8132 0.7291 0.7291 0.5240 0.3537 0.2212 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -78061.94466356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97250683
PAW double counting = 82458.01841790 -82061.45592757
entropy T*S EENTRO = 0.14354632
eigenvalues EBANDS = -5196.02830024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36222705 eV
energy without entropy = -846.50577337 energy(sigma->0) = -846.41007582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.8474486E-03 (-0.1966771E-04)
number of electron 560.0000257 magnetization
augmentation part 41.6798164 magnetization
Broyden mixing:
rms(total) = 0.26210E-02 rms(broyden)= 0.25723E-02
rms(prec ) = 0.30311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
5.9793 2.6159 2.5212 1.8319 1.8319 1.0211 1.0211 1.0633 1.0633 0.5743
0.5743 0.7572 0.7572 0.7955 0.6633 0.5386 0.3537 0.2212 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -78063.21508867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97269047
PAW double counting = 82458.10573939 -82061.54337099
entropy T*S EENTRO = 0.14332517
eigenvalues EBANDS = -5194.75856314
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36307450 eV
energy without entropy = -846.50639967 energy(sigma->0) = -846.41084955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2778
total energy-change (2. order) :-0.3475214E-03 (-0.4301613E-05)
number of electron 560.0000257 magnetization
augmentation part 41.6798639 magnetization
Broyden mixing:
rms(total) = 0.27407E-02 rms(broyden)= 0.27356E-02
rms(prec ) = 0.30930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3138
6.5925 2.7326 2.3825 1.8938 1.8938 1.0780 1.0780 1.1352 1.1352 0.9785
0.5742 0.5742 0.7864 0.7864 0.6619 0.6619 0.5354 0.3537 0.2212 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -78063.77654856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97311803
PAW double counting = 82458.12124720 -82061.55888075
entropy T*S EENTRO = 0.14338242
eigenvalues EBANDS = -5194.19793364
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36342202 eV
energy without entropy = -846.50680444 energy(sigma->0) = -846.41121616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2307664E-03 (-0.1376871E-05)
number of electron 560.0000257 magnetization
augmentation part 41.6796924 magnetization
Broyden mixing:
rms(total) = 0.25696E-02 rms(broyden)= 0.25681E-02
rms(prec ) = 0.29330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
6.9636 2.8565 2.4883 1.8941 1.8941 1.6503 1.0591 1.0591 0.5742 0.5742
1.0705 1.0705 0.7523 0.7523 0.8025 0.8025 0.7628 0.5334 0.3537 0.2212
0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -78064.06712528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97424242
PAW double counting = 82456.99973351 -82060.43799085
entropy T*S EENTRO = 0.14330131
eigenvalues EBANDS = -5193.90800717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36365278 eV
energy without entropy = -846.50695409 energy(sigma->0) = -846.41141989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.1285879E-03 (-0.2101504E-05)
number of electron 560.0000257 magnetization
augmentation part 41.6795033 magnetization
Broyden mixing:
rms(total) = 0.86919E-03 rms(broyden)= 0.85474E-03
rms(prec ) = 0.10179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3758
7.2476 3.1798 2.5196 2.0799 2.0799 1.3134 1.1482 1.1482 1.0863 1.0863
0.5742 0.5742 0.9728 0.8663 0.8663 0.7656 0.7656 0.6629 0.5342 0.3537
0.2212 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -78064.26169684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97525513
PAW double counting = 82457.07700317 -82060.51564114
entropy T*S EENTRO = 0.14333140
eigenvalues EBANDS = -5193.71422638
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36378137 eV
energy without entropy = -846.50711277 energy(sigma->0) = -846.41155850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5682455E-04 (-0.5821449E-06)
number of electron 560.0000257 magnetization
augmentation part 41.6795565 magnetization
Broyden mixing:
rms(total) = 0.41573E-03 rms(broyden)= 0.40813E-03
rms(prec ) = 0.48027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4128
7.5739 3.3999 2.5119 2.2901 2.2901 1.3957 1.3957 1.0423 1.0423 1.1497
1.1497 0.5742 0.5742 0.8858 0.8858 0.7536 0.7536 0.7964 0.6990 0.5342
0.3537 0.2212 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -78064.28589834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97428136
PAW double counting = 82457.03382239 -82060.47235844
entropy T*S EENTRO = 0.14331956
eigenvalues EBANDS = -5193.68919800
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36383820 eV
energy without entropy = -846.50715776 energy(sigma->0) = -846.41161138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2810224E-04 (-0.3418254E-06)
number of electron 560.0000257 magnetization
augmentation part 41.6795949 magnetization
Broyden mixing:
rms(total) = 0.25734E-03 rms(broyden)= 0.25582E-03
rms(prec ) = 0.29485E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
7.7787 3.5928 2.5768 2.0156 2.0156 1.7598 1.3749 1.3749 1.0594 1.0594
0.5742 0.5742 1.0721 1.0721 0.9998 0.7550 0.7550 0.7542 0.7344 0.7344
0.5342 0.3537 0.2212 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -78064.29797141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97402430
PAW double counting = 82456.66264057 -82060.10106730
entropy T*S EENTRO = 0.14328909
eigenvalues EBANDS = -5193.67697484
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36386630 eV
energy without entropy = -846.50715539 energy(sigma->0) = -846.41162933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8429066E-05 (-0.1039589E-06)
number of electron 560.0000257 magnetization
augmentation part 41.6795949 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46056.21502229
-Hartree energ DENC = -78064.30559790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97427450
PAW double counting = 82456.36344256 -82059.80182511
entropy T*S EENTRO = 0.14326475
eigenvalues EBANDS = -5193.66962680
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36387473 eV
energy without entropy = -846.50713947 energy(sigma->0) = -846.41162964
--------------------------------------------------------------------------------------------------------
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 -90.0949 2 -90.1122 3 -90.1255 4 -89.9076 5 -89.9328
6 -90.0987 7 -90.2345 8 -90.0344 9 -90.0603 10 -89.7429
11 -89.9075 12 -90.2319 13 -90.0965 14 -90.0611 15 -90.2310
16 -90.0699 17 -90.9740 18 -89.9110 19 -90.2041 20 -90.0638
21 -90.2668 22 -90.0158 23 -89.9880 24 -90.4932 25 -89.9124
26 -90.3508 27 -90.0755 28 -91.1253 29 -90.6144 30 -90.4060
31 -90.2914 32 -75.4602 33 -76.0969 34 -75.9836 35 -75.9939
36 -76.4544 37 -75.9369 38 -75.9752 39 -75.5937 40 -75.9768
41 -76.1433 42 -75.9976 43 -75.7054 44 -75.9753 45 -76.2418
46 -75.9471 47 -76.4590 48 -75.4425 49 -75.9157 50 -75.9359
51 -75.9075 52 -76.4418 53 -76.0573 54 -75.9955 55 -76.1016
56 -75.9837 57 -76.1158 58 -75.9936 59 -76.1888 60 -75.9303
61 -75.8948 62 -76.3773 63 -75.4492 64 -76.2828 65 -75.9417
66 -76.7148 67 -76.4859 68 -76.2155 69 -75.9358 70 -76.3992
71 -75.9944 72 -76.1889 73 -75.9883 74 -76.3470 75 -76.0199
76 -76.5237 77 -76.0706 78 -76.2061 79 -75.4460 80 -75.8871
81 -75.9194 82 -76.4268 83 -76.4917 84 -75.9995 85 -75.9711
86 -76.7031 87 -76.0041 88 -76.3165 89 -76.0006 90 -76.2704
91 -75.9431 92 -75.8601 93 -75.9615 94 -76.1010 95 -76.1848
96 -76.2807 97 -76.1562 98 -76.1779 99 -75.7754 100 -75.7398
101 -76.1019 102 -38.9403 103 -40.6845 104 -38.9536 105 -40.6650
106 -38.9221 107 -40.7094 108 -38.9399 109 -40.7176 110 -40.2717
111 -40.2373 112 -40.4606 113 -40.0473 114 -39.9220 115 -40.0756
116 -40.2025 117 -39.8834
E-fermi : -2.2923 XC(G=0): -6.1306 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2075 2.00000
2 -21.6845 2.00000
3 -21.6488 2.00000
4 -21.5311 2.00000
5 -21.4999 2.00000
6 -21.3899 2.00000
7 -21.3770 2.00000
8 -21.3340 2.00000
9 -21.3015 2.00000
10 -21.2748 2.00000
11 -21.2646 2.00000
12 -21.2461 2.00000
13 -21.2006 2.00000
14 -21.0945 2.00000
15 -21.0876 2.00000
16 -20.9653 2.00000
17 -20.9260 2.00000
18 -20.9131 2.00000
19 -20.8650 2.00000
20 -20.8159 2.00000
21 -20.7655 2.00000
22 -20.7570 2.00000
23 -20.7360 2.00000
24 -20.6940 2.00000
25 -20.6031 2.00000
26 -20.5261 2.00000
27 -20.4525 2.00000
28 -20.4181 2.00000
29 -20.3495 2.00000
30 -20.3269 2.00000
31 -20.2956 2.00000
32 -20.2697 2.00000
33 -20.2601 2.00000
34 -20.2061 2.00000
35 -20.1853 2.00000
36 -20.1043 2.00000
37 -20.0979 2.00000
38 -20.0652 2.00000
39 -20.0468 2.00000
40 -20.0403 2.00000
41 -20.0289 2.00000
42 -19.9630 2.00000
43 -19.9366 2.00000
44 -19.8958 2.00000
45 -19.8765 2.00000
46 -19.8382 2.00000
47 -19.8277 2.00000
48 -19.8093 2.00000
49 -19.7543 2.00000
50 -19.7419 2.00000
51 -19.7290 2.00000
52 -19.7235 2.00000
53 -19.7025 2.00000
54 -19.6775 2.00000
55 -19.6657 2.00000
56 -19.6594 2.00000
57 -19.6529 2.00000
58 -19.6308 2.00000
59 -19.6262 2.00000
60 -19.6208 2.00000
61 -19.6109 2.00000
62 -19.6088 2.00000
63 -19.6053 2.00000
64 -19.5891 2.00000
65 -19.5748 2.00000
66 -19.5557 2.00000
67 -19.5454 2.00000
68 -19.5398 2.00000
69 -19.5317 2.00000
70 -19.4008 2.00000
71 -11.5352 2.00000
72 -11.1104 2.00000
73 -11.0231 2.00000
74 -10.7786 2.00000
75 -10.7578 2.00000
76 -10.7184 2.00000
77 -10.7071 2.00000
78 -10.6688 2.00000
79 -10.6187 2.00000
80 -10.5522 2.00000
81 -10.3423 2.00000
82 -9.9539 2.00000
83 -9.9380 2.00000
84 -9.9180 2.00000
85 -9.7780 2.00000
86 -9.7699 2.00000
87 -9.7431 2.00000
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89 -9.6795 2.00000
90 -9.5916 2.00000
91 -9.5494 2.00000
92 -9.3075 2.00000
93 -9.0372 2.00000
94 -8.8902 2.00000
95 -8.8736 2.00000
96 -8.7851 2.00000
97 -8.7501 2.00000
98 -8.7375 2.00000
99 -8.7034 2.00000
100 -8.6324 2.00000
101 -8.5619 2.00000
102 -8.5047 2.00000
103 -8.4514 2.00000
104 -8.3216 2.00000
105 -8.2929 2.00000
106 -8.2481 2.00000
107 -8.1702 2.00000
108 -8.0999 2.00000
109 -8.0183 2.00000
110 -8.0080 2.00000
111 -8.0016 2.00000
112 -7.9735 2.00000
113 -7.9064 2.00000
114 -7.8897 2.00000
115 -7.8663 2.00000
116 -7.8258 2.00000
117 -7.8089 2.00000
118 -7.7917 2.00000
119 -7.7590 2.00000
120 -7.7171 2.00000
121 -7.6899 2.00000
122 -7.6596 2.00000
123 -7.6476 2.00000
124 -7.6007 2.00000
125 -7.5763 2.00000
126 -7.5336 2.00000
127 -7.5137 2.00000
128 -7.4758 2.00000
129 -7.4598 2.00000
130 -7.4508 2.00000
131 -7.3978 2.00000
132 -7.3764 2.00000
133 -7.3308 2.00000
134 -7.3281 2.00000
135 -7.3155 2.00000
136 -7.2454 2.00000
137 -7.1875 2.00000
138 -7.1712 2.00000
139 -7.0211 2.00000
140 -6.9409 2.00000
141 -6.7312 2.00000
142 -6.3524 2.00000
143 -6.0423 2.00000
144 -5.8353 2.00000
145 -5.7248 2.00000
146 -5.6890 2.00000
147 -5.6470 2.00000
148 -5.5797 2.00000
149 -5.5247 2.00000
150 -5.4868 2.00000
151 -5.4357 2.00000
152 -5.4105 2.00000
153 -5.3748 2.00000
154 -5.3406 2.00000
155 -5.3217 2.00000
156 -5.2872 2.00000
157 -5.2787 2.00000
158 -5.2637 2.00000
159 -5.2353 2.00000
160 -5.2313 2.00000
161 -5.2159 2.00000
162 -5.1777 2.00000
163 -5.1450 2.00000
164 -5.1199 2.00000
165 -5.1007 2.00000
166 -5.0952 2.00000
167 -5.0897 2.00000
168 -5.0032 2.00000
169 -4.9857 2.00000
170 -4.9524 2.00000
171 -4.9148 2.00000
172 -4.9039 2.00000
173 -4.8778 2.00000
174 -4.8422 2.00000
175 -4.8221 2.00000
176 -4.8154 2.00000
177 -4.7872 2.00000
178 -4.7547 2.00000
179 -4.7052 2.00000
180 -4.6925 2.00000
181 -4.6715 2.00000
182 -4.6460 2.00000
183 -4.6384 2.00000
184 -4.6136 2.00000
185 -4.5799 2.00000
186 -4.5642 2.00000
187 -4.5563 2.00000
188 -4.5350 2.00000
189 -4.5308 2.00000
190 -4.5121 2.00000
191 -4.4929 2.00000
192 -4.4443 2.00000
193 -4.4236 2.00000
194 -4.4090 2.00000
195 -4.3910 2.00000
196 -4.3793 2.00000
197 -4.3431 2.00000
198 -4.3290 2.00000
199 -4.3163 2.00000
200 -4.2708 2.00000
201 -4.2376 2.00000
202 -4.2123 2.00000
203 -4.1837 2.00000
204 -4.1582 2.00000
205 -4.1380 2.00000
206 -4.1339 2.00000
207 -4.1048 2.00000
208 -4.0858 2.00000
209 -4.0725 2.00000
210 -4.0496 2.00000
211 -4.0409 2.00000
212 -4.0208 2.00000
213 -3.9748 2.00000
214 -3.9468 2.00000
215 -3.8963 2.00000
216 -3.8715 2.00000
217 -3.8624 2.00000
218 -3.7989 2.00000
219 -3.7920 2.00000
220 -3.7716 2.00000
221 -3.7623 2.00000
222 -3.7477 2.00000
223 -3.7317 2.00000
224 -3.6901 2.00000
225 -3.6693 2.00000
226 -3.6361 2.00000
227 -3.6230 2.00000
228 -3.5993 2.00000
229 -3.5963 2.00000
230 -3.5788 2.00000
231 -3.5566 2.00000
232 -3.5439 2.00000
233 -3.5308 2.00000
234 -3.5021 2.00000
235 -3.4726 2.00000
236 -3.4407 2.00000
237 -3.4108 2.00000
238 -3.4016 2.00000
239 -3.3849 2.00000
240 -3.3596 2.00000
241 -3.3542 2.00000
242 -3.3291 2.00000
243 -3.2892 2.00000
244 -3.2748 2.00000
245 -3.2529 2.00000
246 -3.2150 2.00000
247 -3.1860 2.00000
248 -3.1751 2.00000
249 -3.1549 2.00000
250 -3.1416 2.00000
251 -3.1181 2.00000
252 -3.0972 2.00000
253 -3.0730 2.00000
254 -3.0637 2.00000
255 -3.0360 2.00000
256 -3.0050 2.00001
257 -2.9865 2.00001
258 -2.9525 2.00003
259 -2.9506 2.00003
260 -2.9440 2.00004
261 -2.9317 2.00006
262 -2.8896 2.00020
263 -2.8748 2.00030
264 -2.8623 2.00042
265 -2.8472 2.00062
266 -2.7973 2.00207
267 -2.7662 2.00406
268 -2.7336 2.00776
269 -2.7024 2.01353
270 -2.6575 2.02691
271 -2.6531 2.02856
272 -2.5904 2.05614
273 -2.5414 2.07079
274 -2.5341 2.07084
275 -2.5070 2.06235
276 -2.4874 2.04478
277 -2.4458 1.96254
278 -2.4406 1.94705
279 -2.3965 1.76314
280 -2.3830 1.68731
281 2.6698 -0.00000
282 3.1248 0.00000
283 3.6527 0.00000
284 4.0350 0.00000
285 4.3824 0.00000
286 4.4063 0.00000
287 4.4965 0.00000
288 4.5711 0.00000
289 4.6588 0.00000
290 4.8300 0.00000
291 4.9449 0.00000
292 5.0473 0.00000
293 5.1166 0.00000
294 5.3021 0.00000
295 5.3058 0.00000
296 5.3818 0.00000
297 5.4046 0.00000
298 5.4424 0.00000
299 5.5419 0.00000
300 5.5433 0.00000
301 5.5921 0.00000
302 5.7032 0.00000
303 5.7719 0.00000
304 5.8422 0.00000
305 5.8772 0.00000
306 5.9398 0.00000
307 6.0218 0.00000
308 6.0894 0.00000
309 6.1574 0.00000
310 6.2229 0.00000
311 6.2441 0.00000
312 6.2885 0.00000
313 6.3454 0.00000
314 6.3697 0.00000
315 6.4103 0.00000
316 6.4561 0.00000
317 6.4849 0.00000
318 6.4974 0.00000
319 6.5505 0.00000
320 6.5609 0.00000
321 6.6055 0.00000
322 6.6160 0.00000
323 6.6460 0.00000
324 6.6804 0.00000
325 6.7047 0.00000
326 6.7529 0.00000
327 6.7996 0.00000
328 6.8028 0.00000
329 6.8693 0.00000
330 6.8805 0.00000
331 6.9209 0.00000
332 6.9370 0.00000
333 6.9498 0.00000
334 7.0055 0.00000
335 7.0380 0.00000
336 7.0550 0.00000
337 7.0957 0.00000
338 7.1092 0.00000
339 7.1541 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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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 57501.71940 57442.60043-68888.29345 2.56175 305.67103 -145.87672
Hartree 67601.27873 67222.20132-56759.24746 31.96914 302.75799 -41.07214
E(xc) -2611.16993 -2609.43230 -2610.86687 0.80451 -0.14638 -0.34873
Local ************************117757.93864 -11.08747 -612.14817 145.13130
n-local -803.27554 -795.51007 -778.77952 -9.57145 -0.83405 -4.04925
augment 337.03911 331.40644 328.80111 -0.30845 0.34195 3.09069
Kinetic 10558.65927 10467.75672 10425.42118 -6.73809 4.12586 46.58432
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3496270 -25.7186235 -41.4291736 7.6299388 -0.2317728 3.4594794
in kB -11.0554405 -18.5236235 -29.8390158 5.4953996 -0.1669324 2.4916611
external PRESSURE = -19.8060266 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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length of vectors
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0.689E+02 -.475E+02 0.909E+03 -.903E+02 0.409E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.209E-04 0.179E-04 0.236E-02
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0.964E+01 0.630E+02 -.127E+03 -.138E+02 -.788E+02 0.113E+03 0.529E+01 0.155E+02 0.122E+02 -.582E-03 -.268E-04 -.163E-02
0.553E+01 -.823E+02 0.643E+03 -.834E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.510E+01 -.912E-03 -.312E-03 0.108E-02
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0.122E+02 0.214E+03 -.904E+03 -.178E+02 -.236E+03 0.920E+03 0.576E+01 0.219E+02 -.162E+02 -.707E-05 0.242E-03 -.916E-03
-.148E+02 -.616E+02 0.290E+03 0.182E+02 0.779E+02 -.299E+03 -.338E+01 -.163E+02 0.897E+01 0.168E-03 -.618E-04 -.130E-02
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0.710E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 -.118E-03 -.281E-03 0.293E-02
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0.624E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.158E+02 0.121E+02 0.138E+02 -.665E-03 0.565E-03 -.100E-03
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0.481E+02 0.621E+02 -.184E+03 -.624E+02 -.753E+02 0.169E+03 0.133E+02 0.134E+02 0.173E+02 -.645E-03 0.186E-03 -.171E-02
0.119E+01 -.921E+02 0.655E+03 -.336E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.383E-03 0.678E-04 0.990E-03
0.242E+02 0.153E+02 -.389E+03 -.342E+02 -.867E+01 0.401E+03 0.100E+02 -.666E+01 -.121E+02 -.390E-03 0.125E-03 -.210E-02
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0.566E+02 -.114E+03 -.646E+03 -.739E+02 0.115E+03 0.627E+03 0.173E+02 -.100E+01 0.193E+02 -.265E-04 -.405E-04 -.161E-02
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0.473E+02 -.139E+03 -.818E+03 -.211E+02 0.127E+03 0.815E+03 -.266E+02 0.131E+02 0.432E+01 -.430E-03 -.291E-03 -.361E-03
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0.835E+02 -.153E+03 -.694E+03 -.957E+02 0.177E+03 0.668E+03 0.124E+02 -.239E+02 0.259E+02 -.115E-03 -.912E-04 -.831E-03
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0.157E+03 -.128E+03 -.864E+03 -.188E+03 0.141E+03 0.849E+03 0.319E+02 -.130E+02 0.149E+02 -.115E-02 -.514E-03 0.118E-02
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.113E-03 0.308E-03 0.316E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.755E-04 0.198E-03 0.342E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.161E-06 -.144E-06 0.334E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.648E-04 -.130E-03 0.369E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.139E-03 -.234E-03 0.408E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.182E-04 0.125E-03 0.399E-03
-.301E+02 0.429E+02 -.288E+02 0.355E+02 -.464E+02 0.243E+02 -.539E+01 0.355E+01 0.449E+01 0.148E-04 -.314E-04 -.342E-03
0.461E+02 0.547E+02 -.939E+02 -.520E+02 -.594E+02 0.904E+02 0.576E+01 0.467E+01 0.343E+01 -.657E-05 0.533E-04 -.179E-03
0.508E+02 -.751E+02 -.146E+03 -.561E+02 0.815E+02 0.146E+03 0.528E+01 -.637E+01 0.473E+00 -.316E-04 0.113E-03 -.543E-04
-.254E+02 0.750E+02 -.160E+03 0.278E+02 -.826E+02 0.161E+03 -.238E+01 0.773E+01 -.353E+00 0.175E-04 0.108E-04 0.517E-04
0.265E+02 -.342E+01 -.197E+03 -.307E+02 0.788E+00 0.204E+03 0.414E+01 0.265E+01 -.652E+01 -.492E-05 -.858E-04 -.176E-04
-.802E+02 -.497E+02 -.154E+03 0.870E+02 0.548E+02 0.155E+03 -.668E+01 -.504E+01 -.508E+00 0.786E-03 0.414E-03 0.248E-03
-.134E+02 -.159E+02 -.195E+03 0.162E+02 0.158E+02 0.202E+03 -.293E+01 -.747E-01 -.757E+01 -.160E-03 -.481E-04 0.417E-03
0.484E+02 -.664E+02 -.200E+03 -.504E+02 0.695E+02 0.205E+03 0.230E+01 -.346E+01 -.648E+01 -.116E-03 -.187E-04 0.463E-04
-----------------------------------------------------------------------------------------------
-.919E+02 -.779E+02 0.529E+02 0.298E-12 -.298E-12 -.216E-11 0.919E+02 0.779E+02 -.528E+02 -.208E-02 -.229E-02 -.491E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.040122 0.048318 0.022355
3.59852 1.21201 7.19910 -0.071102 -0.054894 0.022744
2.95154 0.87399 14.28253 -0.037457 -0.075899 -0.256500
0.93550 3.87752 3.50982 -0.019106 -0.009116 0.088558
0.86725 3.72603 10.84013 -0.263479 0.311943 -0.742696
3.38170 3.61775 5.35951 0.015026 0.013692 0.067110
3.33280 3.39786 12.56975 -0.054421 -0.046401 0.116400
1.21249 6.15458 8.95201 -0.051363 -0.156675 0.099853
3.65594 6.08705 7.18763 0.012534 0.021602 0.115297
3.09047 5.79759 14.37990 -0.151616 0.047916 -0.090039
1.06302 8.73520 3.43736 0.014770 -0.007843 0.092481
0.81718 8.54004 10.86348 0.200119 -0.060733 -0.045688
3.46113 8.49872 5.35635 -0.001596 -0.048634 0.090515
3.32061 8.20242 12.61952 0.094571 0.004502 0.078652
6.04509 1.69179 9.06343 0.067697 -0.092308 -0.239036
8.42924 0.96791 7.22369 0.078446 -0.005211 -0.010208
7.88693 1.21037 14.47033 0.166847 0.037885 0.064676
5.77098 3.59982 3.48316 0.013655 0.024249 0.074467
5.80366 4.14238 10.80307 -0.181893 0.891097 -0.301731
8.20936 3.39079 5.37960 0.035474 0.000315 0.099703
8.12282 3.44711 12.55974 0.020720 -0.026607 -0.005172
6.11699 6.61877 9.02632 -0.047199 -0.066827 0.097940
8.49158 5.89577 7.15046 -0.000627 0.031780 0.087016
7.92292 6.42716 15.31934 -0.305421 -0.144995 0.118439
5.84218 8.47711 3.46119 0.000768 0.014405 0.082686
5.70641 9.01642 10.85556 0.338964 -0.675961 0.489731
8.30775 8.28976 5.30811 0.004091 -0.011813 0.119915
8.13777 8.33454 12.78455 0.095006 0.180173 -0.153728
9.38394 3.79135 15.24773 -0.011539 -0.199990 0.036294
5.25197 2.20001 15.28313 0.000506 0.196270 0.211748
5.79074 4.91577 16.84727 0.005413 0.011263 -0.276902
0.65333 0.17188 2.42458 -0.009685 -0.011576 -0.033596
0.74994 0.30361 10.27605 -0.109625 0.006032 -0.079275
2.89341 2.36961 6.29161 -0.002114 0.039174 -0.018028
2.95227 1.83012 12.94435 0.034424 0.006529 -0.004071
1.46045 2.64167 2.52413 0.009560 0.007614 -0.043289
1.47769 2.71859 9.72552 -0.026972 -0.107929 -0.051475
4.03057 4.79419 6.27937 0.010765 -0.109120 -0.059502
3.44064 4.29078 13.92625 -0.014100 -0.004789 0.048464
4.48867 3.03385 4.31613 0.055567 -0.022527 -0.048610
4.32554 3.67707 11.26406 -0.440590 -0.682497 1.168508
2.12600 4.26732 4.55778 -0.072201 0.019232 -0.052233
1.88603 3.96095 12.04071 0.022852 -0.018395 0.024487
2.56083 0.70821 8.35057 0.042777 -0.001621 -0.026636
1.46457 0.71290 14.93200 0.010718 -0.008758 -0.002482
0.09234 1.43359 7.87808 -0.023985 0.024856 -0.036602
8.74256 2.25152 15.42660 -0.039687 0.100248 -0.057602
0.45069 5.09392 2.57366 0.007327 -0.001926 -0.019488
0.64666 5.15975 10.10701 -0.248835 0.132955 -0.357550
2.96019 7.25541 6.28748 -0.023466 0.083713 -0.068089
3.63945 6.71074 13.14107 -0.076177 -0.000698 -0.001895
1.57142 7.45479 2.50207 0.003534 -0.012809 -0.034673
1.35941 7.60751 9.65855 -0.023406 0.103129 0.069845
4.06550 9.69238 6.28906 0.018821 -0.061613 -0.039985
3.64745 9.21272 13.85689 -0.058061 -0.037274 0.012103
4.59993 7.91068 4.35144 0.057514 0.007620 -0.043584
4.24174 8.50351 11.33393 0.346243 0.218788 -0.439495
2.23129 9.13437 4.50555 -0.068348 0.022140 -0.053419
1.77401 8.44546 12.17946 -0.075029 0.059724 -0.020712
2.65578 5.64968 8.40041 0.028432 0.020912 -0.055042
0.23574 6.28246 7.66394 0.006905 0.047050 -0.054764
8.98324 5.26661 15.90641 0.184920 0.006543 -0.012950
5.39286 9.64919 2.45196 0.026190 -0.018534 -0.028126
5.56414 0.80571 10.34677 0.079609 -0.045436 0.256979
7.92117 1.92295 6.01240 -0.025804 0.062347 -0.025243
7.61295 1.96116 13.03536 -0.033376 0.035828 -0.016597
6.29447 2.33133 2.54012 -0.008192 -0.006252 -0.033045
6.37552 3.18754 9.61375 0.059876 -0.047961 0.209389
8.52188 4.35878 6.64657 -0.010037 -0.108532 -0.088684
8.94733 4.18268 13.72787 -0.023603 0.068917 0.015894
9.45771 3.23266 4.35854 0.093011 -0.016796 -0.079091
9.17844 3.20512 11.41567 1.093093 -0.322718 -1.753230
6.93539 3.97313 4.56129 -0.070177 0.019869 -0.051869
6.83892 4.26191 12.05388 0.004816 0.001826 0.015278
7.34988 0.97375 8.43341 -0.105163 0.031001 0.072859
6.47569 1.06875 15.30826 0.132380 -0.251942 0.001995
4.90850 1.83569 7.92020 0.045261 0.017910 0.061469
3.82140 1.47433 15.52833 -0.100596 -0.003635 0.113408
5.35614 4.78866 2.48025 0.012843 0.010247 -0.046771
5.68422 5.66589 10.26642 -0.203144 0.025354 -0.316158
8.00619 6.80270 5.89388 -0.018159 0.076689 -0.068218
8.03739 7.00388 13.76429 0.060548 -0.006375 -0.126214
6.33458 7.19421 2.52223 0.012003 0.002517 -0.031040
6.27448 8.11851 9.63065 -0.018872 0.122085 -0.050043
8.62408 9.22829 6.60010 0.003073 -0.071020 -0.058574
8.57435 9.53656 13.93775 -0.043945 0.015143 0.005127
9.55504 8.15649 4.28762 0.094454 -0.006254 -0.073798
9.08290 8.09782 11.38952 -1.058892 0.252331 2.172003
7.03777 8.88650 4.49301 -0.086436 0.050102 -0.076124
6.70877 8.84434 12.16748 0.010560 -0.022387 0.026993
7.51958 6.08489 8.43223 -0.010216 -0.012934 -0.021653
6.46762 5.72225 15.56032 0.001760 0.041825 0.079262
5.02470 6.66391 7.83341 -0.030289 0.016918 -0.077058
3.95790 5.91846 15.75825 -0.367034 0.497710 0.875617
5.35264 3.41053 16.34266 0.039678 0.096460 0.049332
5.27374 2.69588 13.71284 -0.104356 0.102372 -0.167094
8.13831 7.64735 16.39448 0.108604 0.053539 0.069951
1.16819 3.58895 15.75979 0.019879 0.024480 0.009373
1.56250 6.33162 14.64187 0.130283 -0.055422 -0.020019
7.01282 4.53919 17.91713 0.203282 -0.139026 0.162352
4.76326 5.69346 17.92599 0.242223 -0.099088 0.308768
0.96103 1.11568 2.52083 -0.000563 -0.003558 0.005287
1.90207 2.92574 1.70741 0.006805 -0.011896 0.018917
0.89076 5.98822 2.57460 -0.000814 -0.008728 0.010694
2.00258 7.70348 1.66802 0.000994 -0.009685 0.034642
5.72800 0.84158 2.53904 0.001512 -0.013599 -0.012502
6.67070 2.59686 1.68494 0.001320 -0.005803 0.023461
5.73064 5.71084 2.54542 0.005862 -0.006944 0.007951
6.72419 7.44694 1.66909 0.007836 -0.013063 0.030878
5.95811 2.23862 13.17648 0.044305 0.008032 -0.023966
0.79065 0.15463 14.49856 -0.056372 -0.006197 0.002321
7.50681 8.38128 16.31240 0.032955 0.077146 0.057847
1.43541 2.64547 15.78865 -0.015532 0.068900 -0.001408
1.08947 5.99769 15.42766 0.010330 0.016570 -0.039018
7.77056 5.14136 17.95917 0.148969 0.038506 -0.046798
5.13666 5.69132 18.83047 -0.054035 -0.088615 -0.292247
3.62988 6.37986 16.57636 0.255551 -0.408453 -0.836700
-----------------------------------------------------------------------------------
total drift: 0.007817 -0.017185 0.053624
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3638747280 eV
energy without entropy= -846.5071394744 energy(sigma->0) = -846.41162964
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.120
4 0.627 0.982 0.504 2.113
5 0.625 0.999 0.533 2.156
6 0.619 0.975 0.509 2.103
7 0.608 0.934 0.478 2.020
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.991 0.505 2.127
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.527 2.153
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.038
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.619 0.939 0.464 2.022
25 0.629 0.983 0.501 2.112
26 0.615 0.967 0.503 2.085
27 0.617 0.981 0.519 2.116
28 0.597 0.881 0.423 1.901
29 0.622 0.955 0.474 2.051
30 0.624 0.976 0.498 2.098
31 0.608 0.916 0.449 1.974
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.972 0.006 4.214
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.008 0.006 4.251
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.239 3.005 0.006 4.250
44 1.235 2.992 0.006 4.232
45 1.240 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.992 0.006 4.236
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.984 0.007 4.231
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.956 0.006 4.202
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.239 2.958 0.006 4.204
77 1.231 3.005 0.005 4.241
78 1.243 2.978 0.007 4.228
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.967 0.004 4.199
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.945 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.951 0.005 4.194
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.216
91 1.231 3.009 0.005 4.245
92 1.239 2.972 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.240 2.977 0.009 4.226
95 1.227 2.998 0.004 4.229
96 1.246 2.982 0.011 4.239
97 1.244 2.954 0.011 4.210
98 1.245 2.957 0.011 4.213
99 1.243 2.960 0.010 4.213
100 1.245 2.951 0.011 4.206
101 1.248 2.940 0.011 4.198
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.154 0.006 0.000 0.160
116 0.152 0.006 0.000 0.158
117 0.143 0.005 0.000 0.148
--------------------------------------------------
tot 108.11 239.30 16.10 363.51
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1069.429
User time (sec): 860.421
System time (sec): 209.008
Elapsed time (sec): 1069.980
Maximum memory used (kb): 948304.
Average memory used (kb): N/A
Minor page faults: 333727
Major page faults: 0
Voluntary context switches: 25184