./iterations/neb0_image07_iter65_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 20:16:23
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 0.302 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.59 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 0.341 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
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 51 1.63 99 1.63 94 1.65
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 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.125 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 68 1.63 74 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 1.65 82 1.67 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.539 0.226 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.594 0.505 0.719- 95 1.64 92 1.66 100 1.68 101 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 0.187 0.552- 3 1.64 7 1.65
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.352 0.440 0.595- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
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 0.232 0.658- 17 1.65 29 1.67
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.372 0.688 0.561- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.945 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.868 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.924 0.542 0.679- 29 1.67 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.781 0.202 0.557- 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 0.430 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 0.438 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.664 0.109 0.653- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.391 0.152 0.663- 30 1.63 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.825 0.719 0.588- 28 1.66 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.879 0.979 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.70
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.664 0.588 0.664- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.607 0.673- 117 0.97 10 1.65
95 0.551 0.350 0.698- 30 1.61 31 1.64
96 0.541 0.277 0.585- 110 0.98 30 1.65
97 0.837 0.786 0.700- 112 0.97 24 1.65
98 0.120 0.369 0.673- 113 0.98 29 1.63
99 0.161 0.650 0.625- 114 0.98 10 1.63
100 0.721 0.466 0.765- 115 0.97 31 1.68
101 0.490 0.583 0.766- 116 0.97 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 0.563- 96 0.98
111 0.081 0.016 0.619- 45 0.98
112 0.771 0.861 0.697- 97 0.97
113 0.147 0.272 0.674- 98 0.98
114 0.112 0.615 0.658- 99 0.98
115 0.799 0.528 0.766- 100 0.97
116 0.528 0.583 0.804- 101 0.97
117 0.372 0.654 0.707- 94 0.97
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
0.302447930 0.089388690 0.609154710
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341365250 0.347767090 0.536633720
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.316552640 0.595028510 0.613542090
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340666630 0.842010240 0.538774970
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.809371760 0.124609130 0.617876010
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833680440 0.353628690 0.536149440
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.812708160 0.659674700 0.654131410
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835323310 0.855740510 0.545658560
0.962882900 0.388930740 0.651007130
0.538828570 0.226271450 0.652720670
0.594355510 0.504715480 0.718663960
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.302929570 0.186882010 0.552221290
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.352308310 0.440199030 0.594536160
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193580410 0.406114820 0.513932890
0.262802610 0.072679470 0.356440280
0.150176350 0.072999920 0.637247650
0.009476160 0.147120430 0.336272340
0.897326450 0.231611120 0.658369690
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.372346760 0.688209990 0.560550220
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.374022220 0.945164250 0.591543730
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.181626260 0.867633150 0.519823810
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.923543490 0.541623210 0.678833020
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.780923740 0.201538560 0.556529630
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918062550 0.429727370 0.586112530
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701972160 0.437567680 0.514524110
0.754273190 0.099930330 0.359976310
0.664413760 0.108721460 0.653476940
0.503729170 0.188385610 0.338070050
0.391288780 0.151996410 0.662766210
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825070100 0.719291720 0.587606740
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.878985200 0.979049690 0.595076200
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688635810 0.907667590 0.519456070
0.771688900 0.624455430 0.359925960
0.664101360 0.587770260 0.664249270
0.515654500 0.683876040 0.334365410
0.405468390 0.607169300 0.673063470
0.550831280 0.349933820 0.697880090
0.540508050 0.277279560 0.585365670
0.836779750 0.785779690 0.699827770
0.120092890 0.369061280 0.672722170
0.160502820 0.649924450 0.624874070
0.720898840 0.465822950 0.764553680
0.489789510 0.582620080 0.765540250
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
0.611184440 0.230263410 0.562560190
0.080529390 0.015820450 0.618930670
0.771417920 0.860980260 0.696822560
0.147338730 0.272314400 0.673945930
0.112230070 0.615458380 0.658430630
0.799034170 0.527620560 0.765981930
0.528225620 0.583208740 0.803822050
0.371802100 0.654408470 0.706862060
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
0.30244793 0.08938869 0.60915471
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34136525 0.34776709 0.53663372
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31655264 0.59502851 0.61354209
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34066663 0.84201024 0.53877497
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80937176 0.12460913 0.61787601
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83368044 0.35362869 0.53614944
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81270816 0.65967470 0.65413141
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83532331 0.85574051 0.54565856
0.96288290 0.38893074 0.65100713
0.53882857 0.22627145 0.65272067
0.59435551 0.50471548 0.71866396
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30292957 0.18688201 0.55222129
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35230831 0.44019903 0.59453616
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19358041 0.40611482 0.51393289
0.26280261 0.07267947 0.35644028
0.15017635 0.07299992 0.63724765
0.00947616 0.14712043 0.33627234
0.89732645 0.23161112 0.65836969
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37234676 0.68820999 0.56055022
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37402222 0.94516425 0.59154373
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18162626 0.86763315 0.51982381
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92354349 0.54162321 0.67883302
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78092374 0.20153856 0.55652963
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91806255 0.42972737 0.58611253
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70197216 0.43756768 0.51452411
0.75427319 0.09993033 0.35997631
0.66441376 0.10872146 0.65347694
0.50372917 0.18838561 0.33807005
0.39128878 0.15199641 0.66276621
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82507010 0.71929172 0.58760674
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87898520 0.97904969 0.59507620
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68863581 0.90766759 0.51945607
0.77168890 0.62445543 0.35992596
0.66410136 0.58777026 0.66424927
0.51565450 0.68387604 0.33436541
0.40546839 0.60716930 0.67306347
0.55083128 0.34993382 0.69788009
0.54050805 0.27727956 0.58536567
0.83677975 0.78577969 0.69982777
0.12009289 0.36906128 0.67272217
0.16050282 0.64992445 0.62487407
0.72089884 0.46582295 0.76455368
0.48978951 0.58262008 0.76554025
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
0.61118444 0.23026341 0.56256019
0.08052939 0.01582045 0.61893067
0.77141792 0.86098026 0.69682256
0.14733873 0.27231440 0.67394593
0.11223007 0.61545838 0.65843063
0.79903417 0.52762056 0.76598193
0.52822562 0.58320874 0.80382205
0.37180210 0.65440847 0.70686206
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94714941 0.87103200 14.27108162
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.32637223 3.38875381 12.57208307
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.08459022 5.79814821 14.37386775
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.31956466 8.20481722 12.62224759
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88677743 1.21423124 14.47540144
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12364899 3.44587112 12.56073751
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.91928838 6.42808137 15.32478135
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.13965764 8.33860937 12.78351413
9.38263910 3.78986559 15.25158672
5.25051801 2.20486142 15.29173099
5.79159028 4.91810915 16.83662928
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95184267 1.82103811 12.93726367
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.43300491 4.28944021 13.92860290
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88630946 3.95731276 12.04025529
2.56083273 0.70821201 8.35056882
1.46336641 0.71133458 14.92923402
0.09233874 1.43358855 7.87808077
8.74383607 2.25689287 15.42407442
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.62826598 6.70613837 13.13239118
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64459220 9.20998290 13.85849721
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.76982440 8.45449506 12.17826588
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.99930330 5.27774988 15.90348277
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.60957082 1.96385622 13.03819808
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94589527 4.18740101 13.73125680
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84024136 4.26379950 12.05410620
7.34987933 0.97375311 8.43340980
6.47426029 1.05941670 15.30944864
4.90849823 1.83568967 7.92019695
3.81284308 1.48110166 15.52707468
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.03974708 7.00900869 13.76626267
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.56511306 9.54017348 13.94125479
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71028770 8.84460345 12.16965058
7.51958358 6.08489354 8.43223021
6.47121616 5.72742150 15.56181934
5.02470246 6.66390697 7.83340583
3.95101374 5.91645195 15.76831559
5.36747626 3.40986712 16.34971143
5.26688340 2.70190076 13.71375960
8.15384965 7.65688875 16.39534105
1.17022355 3.59625121 15.76031973
1.56399084 6.33307182 14.63934975
7.02466898 4.53912789 17.91171896
4.77266572 5.67723650 17.93483200
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
5.95557676 2.24376035 13.17948011
0.78470415 0.15415953 14.50010968
7.51694307 8.38966717 16.32493595
1.43571573 2.65351865 15.78898959
1.09360572 5.99722340 15.42550210
7.78604464 5.14130358 17.94517954
5.14719947 5.68297259 18.83168576
3.62295864 6.37676554 16.56013815
--------------------------------------------------------------------------------------------------------
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 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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) : 0.4238028E+04 (-0.2386349E+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 = 46041.99374437
-Hartree energ DENC = -76148.03547221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08466947
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01880812
eigenvalues EBANDS = -1929.05591911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.02813081 eV
energy without entropy = 4238.04693893 energy(sigma->0) = 4238.03440018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4666922E+04 (-0.4568930E+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 = 46041.99374437
-Hartree energ DENC = -76148.03547221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08466947
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01475336
eigenvalues EBANDS = -6596.01154403
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.89393264 eV
energy without entropy = -428.90868600 energy(sigma->0) = -428.89885043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139144E+03 (-0.5116893E+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 = 46041.99374437
-Hartree energ DENC = -76148.03547221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08466947
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04926463
eigenvalues EBANDS = -7109.96043915
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.80831649 eV
energy without entropy = -942.85758112 energy(sigma->0) = -942.82473803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1224185E+02 (-0.1219628E+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 = 46041.99374437
-Hartree energ DENC = -76148.03547221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08466947
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05408542
eigenvalues EBANDS = -7122.20710859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.05016514 eV
energy without entropy = -955.10425056 energy(sigma->0) = -955.06819361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4011645E+00 (-0.4006312E+00)
number of electron 560.0000235 magnetization
augmentation part 51.8956190 magnetization
Broyden mixing:
rms(total) = 0.81212E+01 rms(broyden)= 0.81156E+01
rms(prec ) = 0.84333E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -76148.03547221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08466947
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05257895
eigenvalues EBANDS = -7122.60676661
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.45132963 eV
energy without entropy = -955.50390858 energy(sigma->0) = -955.46885595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081140E+03 (-0.4706131E+02)
number of electron 560.0000204 magnetization
augmentation part 42.2572522 magnetization
Broyden mixing:
rms(total) = 0.37590E+01 rms(broyden)= 0.37567E+01
rms(prec ) = 0.37923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -77467.37248367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.92604451
PAW double counting = 45881.04173631 -45484.41180190
entropy T*S EENTRO = 0.11593768
eigenvalues EBANDS = -5755.34762827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.33727998 eV
energy without entropy = -847.45321766 energy(sigma->0) = -847.37592587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4486471E+00 (-0.1447504E+01)
number of electron 560.0000204 magnetization
augmentation part 41.5708274 magnetization
Broyden mixing:
rms(total) = 0.14633E+01 rms(broyden)= 0.14631E+01
rms(prec ) = 0.14930E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
1.2752 1.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -77690.80576282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.06385326
PAW double counting = 65497.04067219 -65100.10173142
entropy T*S EENTRO = 0.08870253
eigenvalues EBANDS = -5542.88528198
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88863287 eV
energy without entropy = -846.97733540 energy(sigma->0) = -846.91820038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.3653761E+00 (-0.1552199E+00)
number of electron 560.0000204 magnetization
augmentation part 41.7826979 magnetization
Broyden mixing:
rms(total) = 0.61809E+00 rms(broyden)= 0.61805E+00
rms(prec ) = 0.63617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
1.0637 1.0637 2.3755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -77796.74035386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.01109596
PAW double counting = 75408.85217504 -75011.95920570
entropy T*S EENTRO = 0.01257253
eigenvalues EBANDS = -5440.41045610
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52325677 eV
energy without entropy = -846.53582929 energy(sigma->0) = -846.52744761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7470714E-01 (-0.6150401E-01)
number of electron 560.0000204 magnetization
augmentation part 41.7217886 magnetization
Broyden mixing:
rms(total) = 0.11328E+00 rms(broyden)= 0.11323E+00
rms(prec ) = 0.12632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4467
2.4849 1.2631 0.9794 1.0593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -77916.85249732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.40558607
PAW double counting = 82900.33949364 -82503.97221416
entropy T*S EENTRO = 0.01168758
eigenvalues EBANDS = -5325.09152080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44854963 eV
energy without entropy = -846.46023721 energy(sigma->0) = -846.45244549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.8277924E-02 (-0.1296417E-01)
number of electron 560.0000204 magnetization
augmentation part 41.6748008 magnetization
Broyden mixing:
rms(total) = 0.73506E-01 rms(broyden)= 0.73464E-01
rms(prec ) = 0.83686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3932
2.5584 1.4012 1.0414 0.9825 0.9825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -77949.93938608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39631374
PAW double counting = 83034.24891561 -82637.89489649
entropy T*S EENTRO = 0.01332686
eigenvalues EBANDS = -5292.97546071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44027170 eV
energy without entropy = -846.45359856 energy(sigma->0) = -846.44471399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7470501E-02 (-0.2199705E-02)
number of electron 560.0000204 magnetization
augmentation part 41.6866262 magnetization
Broyden mixing:
rms(total) = 0.40441E-01 rms(broyden)= 0.40431E-01
rms(prec ) = 0.50967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4506
2.5158 2.0951 1.0159 1.0159 1.0306 1.0306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -77965.77501069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59034471
PAW double counting = 82862.08775363 -82465.64209438
entropy T*S EENTRO = 0.01321642
eigenvalues EBANDS = -5277.41792626
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43280120 eV
energy without entropy = -846.44601762 energy(sigma->0) = -846.43720668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.5111930E-02 (-0.6825607E-03)
number of electron 560.0000204 magnetization
augmentation part 41.6783670 magnetization
Broyden mixing:
rms(total) = 0.15153E-01 rms(broyden)= 0.15145E-01
rms(prec ) = 0.27394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4908
2.7651 2.4557 1.1356 1.1356 0.9498 0.9968 0.9968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -77985.26267049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78077240
PAW double counting = 82470.40119374 -82073.89830461
entropy T*S EENTRO = 0.01371690
eigenvalues EBANDS = -5258.17331257
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42768927 eV
energy without entropy = -846.44140618 energy(sigma->0) = -846.43226157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1278507E-02 (-0.4432524E-03)
number of electron 560.0000204 magnetization
augmentation part 41.6842945 magnetization
Broyden mixing:
rms(total) = 0.11447E-01 rms(broyden)= 0.11438E-01
rms(prec ) = 0.19251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4896
2.8479 2.5808 1.3652 1.0571 1.0571 1.0301 0.9892 0.9892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78002.53676222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86379479
PAW double counting = 82316.39837879 -81919.83041589
entropy T*S EENTRO = 0.01461106
eigenvalues EBANDS = -5241.04693266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42641077 eV
energy without entropy = -846.44102183 energy(sigma->0) = -846.43128112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2775595E-02 (-0.3089498E-03)
number of electron 560.0000204 magnetization
augmentation part 41.6832499 magnetization
Broyden mixing:
rms(total) = 0.97415E-02 rms(broyden)= 0.97246E-02
rms(prec ) = 0.14271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4911
3.1603 2.5534 1.1885 1.1885 1.2057 1.2057 0.9100 1.0040 1.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78016.43962379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91098800
PAW double counting = 82313.61760245 -81917.04513913
entropy T*S EENTRO = 0.01671239
eigenvalues EBANDS = -5227.20064165
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42918636 eV
energy without entropy = -846.44589876 energy(sigma->0) = -846.43475716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.2626476E-02 (-0.1719319E-03)
number of electron 560.0000204 magnetization
augmentation part 41.6812756 magnetization
Broyden mixing:
rms(total) = 0.14451E-01 rms(broyden)= 0.14380E-01
rms(prec ) = 0.18271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
3.1856 2.5414 1.2014 1.2014 1.2123 1.2123 0.9150 1.0285 1.0285 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78026.72278540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95984473
PAW double counting = 82332.04150489 -81935.46685491
entropy T*S EENTRO = 0.02258292
eigenvalues EBANDS = -5216.97702043
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43181284 eV
energy without entropy = -846.45439576 energy(sigma->0) = -846.43934048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2095720E-03 (-0.7030272E-04)
number of electron 560.0000204 magnetization
augmentation part 41.6809423 magnetization
Broyden mixing:
rms(total) = 0.11178E-01 rms(broyden)= 0.11176E-01
rms(prec ) = 0.14587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3471
3.3349 2.5381 1.2151 1.2151 1.3555 1.2156 0.9106 1.0355 1.0355 0.5088
0.4533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78026.59264503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96535207
PAW double counting = 82335.84084845 -81939.26657642
entropy T*S EENTRO = 0.02060790
eigenvalues EBANDS = -5217.11052474
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43202241 eV
energy without entropy = -846.45263031 energy(sigma->0) = -846.43889171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.1242217E-02 (-0.2613535E-04)
number of electron 560.0000204 magnetization
augmentation part 41.6811260 magnetization
Broyden mixing:
rms(total) = 0.10038E-01 rms(broyden)= 0.10036E-01
rms(prec ) = 0.12988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
3.9831 2.5420 2.0594 1.2459 1.2459 1.0004 1.0004 1.0725 0.9199 0.8675
0.8675 0.7500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78029.11281830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96995846
PAW double counting = 82355.68218211 -81959.10813369
entropy T*S EENTRO = 0.01991714
eigenvalues EBANDS = -5214.59528570
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43326463 eV
energy without entropy = -846.45318176 energy(sigma->0) = -846.43990367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.3112000E-02 (-0.1191989E-03)
number of electron 560.0000204 magnetization
augmentation part 41.6812588 magnetization
Broyden mixing:
rms(total) = 0.83393E-02 rms(broyden)= 0.83025E-02
rms(prec ) = 0.96107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5981
5.1632 2.5660 0.8201 2.2027 2.0548 0.9571 0.9571 1.0234 1.0234 1.0842
1.0842 0.9195 0.9195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78033.54058041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97307572
PAW double counting = 82396.54047069 -81999.96998177
entropy T*S EENTRO = 0.01640510
eigenvalues EBANDS = -5210.16668131
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43637663 eV
energy without entropy = -846.45278173 energy(sigma->0) = -846.44184499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3732
total energy-change (2. order) :-0.2477669E-02 (-0.8253190E-04)
number of electron 560.0000204 magnetization
augmentation part 41.6812679 magnetization
Broyden mixing:
rms(total) = 0.92902E-02 rms(broyden)= 0.92718E-02
rms(prec ) = 0.99604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5681
5.3612 2.5807 2.2909 2.2909 0.8326 1.0959 1.0959 0.9266 0.9266 1.0351
1.0351 0.9700 0.9700 0.5420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78035.47305535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96966410
PAW double counting = 82413.75637569 -82017.18974060
entropy T*S EENTRO = 0.01415554
eigenvalues EBANDS = -5208.22716904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43885429 eV
energy without entropy = -846.45300983 energy(sigma->0) = -846.44357281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.6910833E-03 (-0.4266540E-04)
number of electron 560.0000204 magnetization
augmentation part 41.6810973 magnetization
Broyden mixing:
rms(total) = 0.10691E-01 rms(broyden)= 0.10688E-01
rms(prec ) = 0.11358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4875
5.3270 2.5674 2.3209 2.3209 0.8366 1.1107 1.1107 0.9211 0.9211 1.0219
1.0219 0.9668 0.9668 0.4494 0.4494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78035.21027822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96776682
PAW double counting = 82411.42332414 -82014.85674662
entropy T*S EENTRO = 0.01340091
eigenvalues EBANDS = -5208.48792776
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43954538 eV
energy without entropy = -846.45294629 energy(sigma->0) = -846.44401235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1522594E-03 (-0.8674685E-05)
number of electron 560.0000204 magnetization
augmentation part 41.6812340 magnetization
Broyden mixing:
rms(total) = 0.11223E-01 rms(broyden)= 0.11222E-01
rms(prec ) = 0.11892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
5.3096 2.5655 2.3220 2.3220 0.8393 1.1159 1.1159 0.9721 0.9721 1.0230
1.0230 0.9222 0.9222 0.4391 0.4405 0.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78035.00528603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96729588
PAW double counting = 82410.94848761 -82014.38135970
entropy T*S EENTRO = 0.01317267
eigenvalues EBANDS = -5208.69292342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43969764 eV
energy without entropy = -846.45287031 energy(sigma->0) = -846.44408853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.1653312E-03 (-0.1951071E-05)
number of electron 560.0000204 magnetization
augmentation part 41.6811754 magnetization
Broyden mixing:
rms(total) = 0.11177E-01 rms(broyden)= 0.11177E-01
rms(prec ) = 0.11875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
5.2268 2.5453 2.4504 2.4504 0.8473 1.5108 1.5108 1.1137 1.1137 1.0058
1.0058 0.9128 0.9128 0.8630 0.8630 0.6550 0.6550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78034.70448250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96687391
PAW double counting = 82410.79842700 -82014.23121649
entropy T*S EENTRO = 0.01290129
eigenvalues EBANDS = -5208.99328152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43986297 eV
energy without entropy = -846.45276426 energy(sigma->0) = -846.44416340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4245
total energy-change (2. order) :-0.9167309E-03 (-0.5502495E-04)
number of electron 560.0000204 magnetization
augmentation part 41.6808268 magnetization
Broyden mixing:
rms(total) = 0.12983E-01 rms(broyden)= 0.12982E-01
rms(prec ) = 0.14010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4855
5.5027 2.5719 2.2444 2.2444 0.8535 0.8535 1.5955 1.5955 1.0295 1.0295
1.1247 1.1247 0.7812 0.7812 0.9402 0.9402 0.7629 0.7629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78033.15445017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96594181
PAW double counting = 82409.61361648 -82013.04566400
entropy T*S EENTRO = 0.01201184
eigenvalues EBANDS = -5210.54315103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44077970 eV
energy without entropy = -846.45279154 energy(sigma->0) = -846.44478365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.2718278E-03 (-0.1770414E-04)
number of electron 560.0000204 magnetization
augmentation part 41.6809574 magnetization
Broyden mixing:
rms(total) = 0.11814E-01 rms(broyden)= 0.11814E-01
rms(prec ) = 0.12711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
5.4816 1.5520 2.5932 2.1050 2.1050 0.8511 1.8153 1.8153 1.1198 1.1198
1.0266 1.0266 0.9443 0.9443 0.7946 0.7946 0.7529 0.7529 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78033.93283285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96710285
PAW double counting = 82409.19178630 -82012.62461232
entropy T*S EENTRO = 0.01231991
eigenvalues EBANDS = -5209.76518712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44050787 eV
energy without entropy = -846.45282778 energy(sigma->0) = -846.44461451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4164
total energy-change (2. order) : 0.2490599E-03 (-0.4740943E-04)
number of electron 560.0000204 magnetization
augmentation part 41.6805703 magnetization
Broyden mixing:
rms(total) = 0.79283E-02 rms(broyden)= 0.79272E-02
rms(prec ) = 0.86549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5731
6.0175 2.7543 2.8169 2.4157 2.2774 2.2774 0.8499 1.1615 1.1615 1.0724
1.0724 1.0103 0.9232 0.9232 0.8616 0.8616 0.7652 0.7652 0.7376 0.7376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78034.73039472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96916583
PAW double counting = 82405.18617176 -82008.62017031
entropy T*S EENTRO = 0.01296124
eigenvalues EBANDS = -5208.96890797
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44025881 eV
energy without entropy = -846.45322005 energy(sigma->0) = -846.44457922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3903
total energy-change (2. order) : 0.1369000E-03 (-0.3577040E-04)
number of electron 560.0000204 magnetization
augmentation part 41.6804598 magnetization
Broyden mixing:
rms(total) = 0.61881E-02 rms(broyden)= 0.61848E-02
rms(prec ) = 0.68549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6532
6.4052 4.3533 2.8558 2.3776 2.3776 2.4596 0.8498 1.0332 1.0332 1.1392
1.1392 1.0287 1.0287 0.9725 0.9725 0.7487 0.7487 0.9652 0.8062 0.8062
0.6171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78035.76195718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96956257
PAW double counting = 82404.89573209 -82008.33079612
entropy T*S EENTRO = 0.01391841
eigenvalues EBANDS = -5207.93749704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44012191 eV
energy without entropy = -846.45404032 energy(sigma->0) = -846.44476138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4740
total energy-change (2. order) : 0.7097531E-03 (-0.1599493E-03)
number of electron 560.0000204 magnetization
augmentation part 41.6810620 magnetization
Broyden mixing:
rms(total) = 0.13793E-01 rms(broyden)= 0.13720E-01
rms(prec ) = 0.15837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6277
6.7333 5.2110 2.8434 2.4881 2.0859 2.0859 0.8497 1.0748 1.0748 1.1356
1.1356 1.0009 1.0009 1.0333 1.0333 0.9312 0.8571 0.7852 0.7229 0.7229
0.5018 0.5018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78038.46094105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97028334
PAW double counting = 82395.27284789 -81998.70920344
entropy T*S EENTRO = 0.02062989
eigenvalues EBANDS = -5205.24394413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43941216 eV
energy without entropy = -846.46004205 energy(sigma->0) = -846.44628879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1097639E-02 (-0.1798989E-03)
number of electron 560.0000204 magnetization
augmentation part 41.6808801 magnetization
Broyden mixing:
rms(total) = 0.23975E-01 rms(broyden)= 0.23917E-01
rms(prec ) = 0.27780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5731
6.8646 4.3946 2.9325 2.4960 2.3770 2.3770 0.8498 1.0763 1.0763 1.1144
1.1144 1.0113 1.0113 0.9768 0.9768 0.9306 0.8525 0.8525 0.7314 0.7314
0.6447 0.5212 0.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78039.77468544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97139281
PAW double counting = 82393.84423478 -81997.28132894
entropy T*S EENTRO = 0.02637517
eigenvalues EBANDS = -5203.93521826
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43831452 eV
energy without entropy = -846.46468969 energy(sigma->0) = -846.44710624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1018644E-02 (-0.6268725E-04)
number of electron 560.0000204 magnetization
augmentation part 41.6806106 magnetization
Broyden mixing:
rms(total) = 0.13189E-01 rms(broyden)= 0.13148E-01
rms(prec ) = 0.15019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5303
7.0235 3.9922 3.0321 2.5157 2.1736 2.1736 0.8499 1.3432 1.3432 0.4508
1.1081 1.1081 1.0377 1.0377 1.0087 1.0087 0.7088 0.7088 0.9112 0.7839
0.7839 0.6788 0.4722 0.4722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78038.48028562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97041712
PAW double counting = 82392.51992029 -81995.95637819
entropy T*S EENTRO = 0.02064365
eigenvalues EBANDS = -5205.22456577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43933316 eV
energy without entropy = -846.45997682 energy(sigma->0) = -846.44621438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.4616119E-03 (-0.3994822E-04)
number of electron 560.0000204 magnetization
augmentation part 41.6805602 magnetization
Broyden mixing:
rms(total) = 0.97128E-02 rms(broyden)= 0.96882E-02
rms(prec ) = 0.11093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4918
7.0244 3.6878 3.0508 2.5053 2.0373 2.0373 0.8500 1.5486 1.5486 0.5445
1.1232 1.1232 1.0112 1.0112 1.0288 1.0288 0.6913 0.6913 0.9135 0.8025
0.8025 0.5089 0.5089 0.6074 0.6074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78038.06785732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97031020
PAW double counting = 82397.26406129 -82000.70035985
entropy T*S EENTRO = 0.01853182
eigenvalues EBANDS = -5205.63539628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43979478 eV
energy without entropy = -846.45832660 energy(sigma->0) = -846.44597205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.3560492E-03 (-0.2892359E-04)
number of electron 560.0000204 magnetization
augmentation part 41.6807246 magnetization
Broyden mixing:
rms(total) = 0.65274E-02 rms(broyden)= 0.65011E-02
rms(prec ) = 0.74747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
7.3108 3.3999 3.1610 2.4530 2.4530 1.5077 1.5077 0.8500 1.7244 1.1110
1.1110 1.0589 1.0589 0.9867 0.9867 0.7522 0.7522 0.7757 0.7757 0.8545
0.8545 0.7664 0.7664 0.5891 0.4971 0.4971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78037.47566173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96889043
PAW double counting = 82398.92698807 -82002.36253599
entropy T*S EENTRO = 0.01645316
eigenvalues EBANDS = -5206.22520013
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44015082 eV
energy without entropy = -846.45660399 energy(sigma->0) = -846.44563521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1940679E-03 (-0.1444264E-04)
number of electron 560.0000204 magnetization
augmentation part 41.6806752 magnetization
Broyden mixing:
rms(total) = 0.55259E-02 rms(broyden)= 0.55201E-02
rms(prec ) = 0.64041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
7.4504 3.0269 3.2000 2.3822 2.3822 1.7663 1.7663 0.8501 1.9398 0.6082
0.8926 0.8926 1.0964 1.0964 1.0805 1.0805 1.0060 1.0060 0.7343 0.7343
0.8719 0.8719 0.7403 0.6320 0.6320 0.4559 0.4559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78037.23175770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96835496
PAW double counting = 82397.25879010 -82000.69407701
entropy T*S EENTRO = 0.01578210
eigenvalues EBANDS = -5206.46835270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44034489 eV
energy without entropy = -846.45612699 energy(sigma->0) = -846.44560559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4299
total energy-change (2. order) :-0.2353223E-03 (-0.2229237E-04)
number of electron 560.0000204 magnetization
augmentation part 41.6806483 magnetization
Broyden mixing:
rms(total) = 0.44569E-02 rms(broyden)= 0.44444E-02
rms(prec ) = 0.51360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
7.5102 2.9537 3.2547 2.4414 2.1276 2.1276 0.8501 1.5836 1.5836 0.6129
1.1236 1.1236 1.1044 1.1044 1.0496 1.0496 0.9665 0.9665 0.9312 0.9312
0.7233 0.7233 0.7426 0.7426 0.5171 0.5171 0.6047 0.5041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78036.56427904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96682052
PAW double counting = 82399.24034716 -82002.67477199
entropy T*S EENTRO = 0.01428736
eigenvalues EBANDS = -5207.13389958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44058021 eV
energy without entropy = -846.45486757 energy(sigma->0) = -846.44534267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.9878314E-04 (-0.1349257E-04)
number of electron 560.0000204 magnetization
augmentation part 41.6809080 magnetization
Broyden mixing:
rms(total) = 0.46481E-02 rms(broyden)= 0.46462E-02
rms(prec ) = 0.53560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
7.6577 2.8536 3.5190 2.4577 2.4577 2.3908 1.7033 1.7033 0.8502 0.6154
1.2581 1.2581 1.1619 1.1619 0.9561 0.9561 0.7313 0.7313 0.8986 0.8986
0.9048 0.9048 0.8359 0.8359 0.7097 0.7097 0.4858 0.4858 0.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78036.33699489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96600102
PAW double counting = 82398.44828743 -82001.88239690
entropy T*S EENTRO = 0.01400576
eigenvalues EBANDS = -5207.36049677
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44067900 eV
energy without entropy = -846.45468476 energy(sigma->0) = -846.44534758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.7047458E-04 (-0.6575868E-06)
number of electron 560.0000204 magnetization
augmentation part 41.6808310 magnetization
Broyden mixing:
rms(total) = 0.43911E-02 rms(broyden)= 0.43906E-02
rms(prec ) = 0.50989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5253
7.9157 4.2348 2.7490 3.2515 2.6253 2.4197 1.8643 1.8643 0.8502 0.6163
1.3156 1.1879 1.1879 1.1570 1.0775 0.9917 0.9917 0.9054 0.9054 0.8977
0.8511 0.8511 0.7464 0.7464 0.7238 0.7238 0.6481 0.4961 0.4961 0.4673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78036.07052766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96632050
PAW double counting = 82396.53618768 -81999.97016237
entropy T*S EENTRO = 0.01376267
eigenvalues EBANDS = -5207.62724565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44074947 eV
energy without entropy = -846.45451214 energy(sigma->0) = -846.44533703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1458620E-03 (-0.7143549E-05)
number of electron 560.0000204 magnetization
augmentation part 41.6806938 magnetization
Broyden mixing:
rms(total) = 0.45617E-02 rms(broyden)= 0.45600E-02
rms(prec ) = 0.53028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
7.9272 4.6082 2.7162 3.2422 2.6604 2.4880 1.7794 1.7794 0.8502 0.6164
1.2486 1.2486 1.2106 1.2106 0.9386 0.9386 1.0187 1.0187 1.0092 0.8794
0.8465 0.8465 0.7373 0.7373 0.6996 0.6996 0.6266 0.6266 0.5010 0.5010
0.4621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78035.40607555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96649163
PAW double counting = 82396.45706506 -81999.89072004
entropy T*S EENTRO = 0.01314412
eigenvalues EBANDS = -5208.29171591
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44089533 eV
energy without entropy = -846.45403945 energy(sigma->0) = -846.44527671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.8857545E-04 (-0.9526132E-05)
number of electron 560.0000204 magnetization
augmentation part 41.6806509 magnetization
Broyden mixing:
rms(total) = 0.51140E-02 rms(broyden)= 0.51134E-02
rms(prec ) = 0.59450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
7.9150 4.6384 2.7098 3.3164 2.6700 2.4845 1.7653 1.7653 0.8502 0.6165
1.2577 1.2577 1.1940 1.1940 0.9488 0.9488 1.0152 1.0152 1.0152 0.8496
0.8496 0.8833 0.7340 0.7340 0.6907 0.6907 0.6334 0.6334 0.1010 0.5001
0.5001 0.4593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78035.10933732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96632945
PAW double counting = 82397.76057498 -82001.19408360
entropy T*S EENTRO = 0.01286575
eigenvalues EBANDS = -5208.58824853
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44098391 eV
energy without entropy = -846.45384966 energy(sigma->0) = -846.44527249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2850
total energy-change (2. order) :-0.1884227E-04 (-0.3496417E-05)
number of electron 560.0000204 magnetization
augmentation part 41.6806890 magnetization
Broyden mixing:
rms(total) = 0.53743E-02 rms(broyden)= 0.53742E-02
rms(prec ) = 0.62067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4265
7.8952 4.7413 2.7085 3.3267 2.6640 2.4904 1.7623 1.7623 0.8502 0.6165
1.2622 1.2622 1.1939 1.1939 1.0163 1.0163 0.9378 0.9378 1.0171 0.8585
0.8585 0.8882 0.7337 0.7337 0.6947 0.6947 0.1147 0.1147 0.6344 0.6344
0.4984 0.4984 0.4629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78035.06509276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96626606
PAW double counting = 82397.87953569 -82001.31300695
entropy T*S EENTRO = 0.01282908
eigenvalues EBANDS = -5208.63244923
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44100275 eV
energy without entropy = -846.45383183 energy(sigma->0) = -846.44527911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) :-0.5059119E-06 (-0.7233494E-07)
number of electron 560.0000204 magnetization
augmentation part 41.6806890 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.99374437
-Hartree energ DENC = -78035.06007014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96628417
PAW double counting = 82397.75241482 -82001.18591563
entropy T*S EENTRO = 0.01283172
eigenvalues EBANDS = -5208.63746356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44100326 eV
energy without entropy = -846.45383498 energy(sigma->0) = -846.44528050
--------------------------------------------------------------------------------------------------------
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 -90.1815 2 -90.2361 3 -90.0350 4 -89.9986 5 -89.9127
6 -90.2135 7 -90.2017 8 -90.0948 9 -90.1858 10 -89.7668
11 -89.9777 12 -90.2504 13 -90.2033 14 -90.0794 15 -90.3300
16 -90.2139 17 -90.9106 18 -90.0128 19 -90.2205 20 -90.1830
21 -90.2303 22 -90.1234 23 -90.1169 24 -90.4159 25 -89.9968
26 -90.4009 27 -90.1810 28 -91.0852 29 -90.5427 30 -90.3459
31 -90.1040 32 -75.5145 33 -76.1429 34 -76.1153 35 -75.8714
36 -76.5272 37 -75.9755 38 -76.1115 39 -75.6445 40 -76.0811
41 -76.0909 42 -76.0875 43 -75.6032 44 -76.1001 45 -76.1281
46 -76.1034 47 -76.4448 48 -75.5400 49 -75.8810 50 -76.0721
51 -75.9321 52 -76.5102 53 -76.1038 54 -76.1248 55 -76.0692
56 -76.0724 57 -76.1375 58 -76.0710 59 -76.1989 60 -76.0413
61 -76.0060 62 -76.2662 63 -75.5448 64 -76.3474 65 -76.0987
66 -76.6764 67 -76.5749 68 -76.2797 69 -76.0789 70 -76.3199
71 -76.0902 72 -76.1619 73 -76.0724 74 -76.3250 75 -76.1708
76 -76.4323 77 -76.1991 78 -76.0762 79 -75.5700 80 -75.9579
81 -76.0625 82 -76.3257 83 -76.5717 84 -76.0957 85 -76.1195
86 -76.6372 87 -76.0721 88 -76.3332 89 -76.0585 90 -76.2679
91 -76.0874 92 -75.8742 93 -76.1052 94 -76.0968 95 -76.1203
96 -76.2027 97 -76.0367 98 -76.1037 99 -75.8194 100 -75.2253
101 -75.8192 102 -39.0017 103 -40.7511 104 -39.0405 105 -40.7261
106 -39.0136 107 -40.7881 108 -39.0469 109 -40.7883 110 -40.1756
111 -40.1338 112 -40.3188 113 -39.9791 114 -39.9169 115 -39.6284
116 -40.0215 117 -40.0737
E-fermi : -1.8756 XC(G=0): -6.1300 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7643 2.00000
3 -21.6060 2.00000
4 -21.5514 2.00000
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250 -3.1468 2.00000
251 -3.1302 2.00000
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254 -3.0733 2.00000
255 -3.0488 2.00000
256 -3.0441 2.00000
257 -3.0291 2.00000
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259 -3.0138 2.00000
260 -2.9715 2.00000
261 -2.9562 2.00000
262 -2.9470 2.00000
263 -2.9084 2.00000
264 -2.8986 2.00000
265 -2.8272 2.00000
266 -2.7879 2.00000
267 -2.7741 2.00000
268 -2.7591 2.00000
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270 -2.7116 2.00000
271 -2.6991 2.00000
272 -2.6448 2.00000
273 -2.6286 2.00000
274 -2.5997 2.00000
275 -2.5496 2.00002
276 -2.5346 2.00003
277 -2.5046 2.00008
278 -2.4712 2.00021
279 -2.3474 2.00425
280 -2.0452 2.00269
281 2.7269 -0.00000
282 3.0702 -0.00000
283 3.6658 0.00000
284 4.1064 0.00000
285 4.3372 0.00000
286 4.3627 0.00000
287 4.4905 0.00000
288 4.6262 0.00000
289 4.7219 0.00000
290 4.8885 0.00000
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292 5.0625 0.00000
293 5.1292 0.00000
294 5.2404 0.00000
295 5.2608 0.00000
296 5.3578 0.00000
297 5.3981 0.00000
298 5.4162 0.00000
299 5.5571 0.00000
300 5.5647 0.00000
301 5.6319 0.00000
302 5.7363 0.00000
303 5.7989 0.00000
304 5.8688 0.00000
305 5.9033 0.00000
306 5.9559 0.00000
307 6.0530 0.00000
308 6.1096 0.00000
309 6.1730 0.00000
310 6.2047 0.00000
311 6.2213 0.00000
312 6.2900 0.00000
313 6.3469 0.00000
314 6.3601 0.00000
315 6.3830 0.00000
316 6.4194 0.00000
317 6.4638 0.00000
318 6.5012 0.00000
319 6.5368 0.00000
320 6.5584 0.00000
321 6.5803 0.00000
322 6.6100 0.00000
323 6.6358 0.00000
324 6.6615 0.00000
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334 6.9722 0.00000
335 6.9921 0.00000
336 7.0230 0.00000
337 7.0673 0.00000
338 7.0850 0.00000
339 7.1257 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7073 2.00000
3 -21.6633 2.00000
4 -21.5946 2.00000
5 -21.5213 2.00000
6 -21.4416 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.195 26.786 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.786 37.383 -0.003 -0.002 -0.001 -0.005 -0.003 -0.003
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57487.27816 57442.46722-68887.94037 9.75529 308.75584 -153.19742
Hartree 67579.33483 67200.37311-56739.86741 33.07076 303.53900 -43.22038
E(xc) -2611.13812 -2609.43982 -2610.83063 0.79378 -0.13739 -0.34414
Local ************************117737.52245 -18.87061 -614.53449 153.42739
n-local -803.70828 -794.89222 -779.84529 -8.97412 -0.86621 -4.33212
augment 337.08161 331.29839 328.90405 -0.39451 0.24760 3.11390
Kinetic 10558.66427 10466.34200 10426.79784 -7.99460 2.98513 46.91702
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1068205 -24.9023744 -41.6621549 7.3859962 -0.0105071 2.3642674
in kB -11.6008027 -17.9357269 -30.0068186 5.3197020 -0.0075676 1.7028438
external PRESSURE = -19.8477828 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.301E+02 0.426E+02 -.295E+02 0.354E+02 -.461E+02 0.251E+02 -.536E+01 0.352E+01 0.441E+01 0.605E-02 -.690E-03 0.600E-02
0.463E+02 0.545E+02 -.943E+02 -.521E+02 -.591E+02 0.910E+02 0.578E+01 0.464E+01 0.338E+01 -.496E-02 -.329E-02 0.706E-02
0.510E+02 -.745E+02 -.147E+03 -.562E+02 0.808E+02 0.147E+03 0.528E+01 -.631E+01 0.370E+00 -.113E-02 -.390E-02 0.684E-02
-.254E+02 0.753E+02 -.160E+03 0.279E+02 -.831E+02 0.161E+03 -.238E+01 0.777E+01 -.353E+00 -.231E-02 0.272E-02 0.107E-01
0.261E+02 -.341E+01 -.197E+03 -.303E+02 0.741E+00 0.204E+03 0.413E+01 0.268E+01 -.654E+01 -.251E-02 -.469E-03 0.936E-02
-.800E+02 -.494E+02 -.154E+03 0.867E+02 0.543E+02 0.154E+03 -.661E+01 -.496E+01 -.435E+00 -.336E-01 -.248E-01 0.673E-04
-.140E+02 -.164E+02 -.195E+03 0.171E+02 0.165E+02 0.203E+03 -.304E+01 -.139E+00 -.774E+01 0.954E-02 -.731E-02 -.121E-01
0.489E+02 -.680E+02 -.202E+03 -.515E+02 0.719E+02 0.209E+03 0.257E+01 -.384E+01 -.696E+01 0.625E-02 -.430E-02 0.103E-01
-----------------------------------------------------------------------------------------------
-.948E+02 -.793E+02 0.556E+02 0.112E-11 0.199E-12 -.188E-11 0.946E+02 0.794E+02 -.565E+02 0.127E+00 -.415E-01 0.102E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.016149 0.082295 0.188150
3.59852 1.21201 7.19910 -0.072186 -0.057339 0.031906
2.94715 0.87103 14.27108 0.032193 0.107457 0.098051
0.93550 3.87752 3.50982 -0.002365 -0.037149 0.065581
0.86725 3.72603 10.84013 -0.240048 0.370152 -0.588969
3.38170 3.61775 5.35951 -0.005468 0.015294 0.010519
3.32637 3.38875 12.57208 0.044636 -0.034892 0.011122
1.21249 6.15458 8.95201 -0.100746 -0.216690 0.287189
3.65594 6.08705 7.18763 -0.015621 0.009508 0.135913
3.08459 5.79815 14.37387 0.129076 0.021248 0.219983
1.06302 8.73520 3.43736 0.002416 -0.000961 0.060496
0.81718 8.54004 10.86348 0.145412 -0.058264 -0.051022
3.46113 8.49872 5.35635 -0.012538 -0.034481 0.010024
3.31956 8.20482 12.62225 -0.003275 -0.015108 -0.023876
6.04509 1.69179 9.06343 0.030470 -0.042301 -0.115350
8.42924 0.96791 7.22369 0.075837 -0.021347 -0.001868
7.88678 1.21423 14.47540 0.035344 -0.022105 0.025680
5.77098 3.59982 3.48316 0.047954 -0.012647 0.087911
5.80366 4.14238 10.80307 -0.233823 0.835908 -0.120013
8.20936 3.39079 5.37960 0.029836 0.032729 0.011603
8.12365 3.44587 12.56074 0.067122 0.088975 0.093045
6.11699 6.61877 9.02632 -0.067210 -0.065106 0.208309
8.49158 5.89577 7.15046 0.044419 0.032029 0.110675
7.91929 6.42808 15.32478 0.109069 0.132027 0.096060
5.84218 8.47711 3.46119 0.041303 0.002368 0.096239
5.70641 9.01642 10.85556 0.352990 -0.674128 0.661077
8.30775 8.28976 5.30811 0.000044 0.011558 -0.006637
8.13966 8.33861 12.78351 0.081659 0.098003 0.069419
9.38264 3.78987 15.25159 0.057081 0.095188 0.029486
5.25052 2.20486 15.29173 -0.046421 -0.059349 -0.022902
5.79159 4.91811 16.83663 0.349224 -0.021302 0.612243
0.65333 0.17188 2.42458 -0.010635 -0.008195 -0.015414
0.74994 0.30361 10.27605 -0.119987 0.042786 -0.155051
2.89341 2.36961 6.29161 0.000773 0.032580 -0.011001
2.95184 1.82104 12.93726 0.042199 0.062685 -0.061696
1.46045 2.64167 2.52413 0.009145 0.028886 -0.024326
1.47769 2.71859 9.72552 -0.022904 -0.177095 -0.148541
4.03057 4.79419 6.27937 0.019274 -0.096472 -0.050365
3.43300 4.28944 13.92860 -0.021612 -0.073420 0.011172
4.48867 3.03385 4.31613 0.044074 -0.019412 -0.036366
4.32554 3.67707 11.26406 -0.451585 -0.690688 1.211228
2.12600 4.26732 4.55778 -0.057311 0.022463 -0.026705
1.88631 3.95731 12.04026 0.014250 0.040729 -0.023930
2.56083 0.70821 8.35057 0.053032 -0.005874 -0.064270
1.46337 0.71133 14.92923 -0.035815 -0.046509 -0.043042
0.09234 1.43359 7.87808 -0.054460 0.021608 -0.081190
8.74384 2.25689 15.42407 -0.080503 -0.018212 0.013033
0.45069 5.09392 2.57366 -0.007206 0.001934 -0.008745
0.64666 5.15975 10.10701 -0.236238 0.169216 -0.448232
2.96019 7.25541 6.28748 -0.017682 0.071250 -0.053679
3.62827 6.70614 13.13239 -0.021982 0.050251 -0.028200
1.57142 7.45479 2.50207 0.005960 -0.015439 -0.020575
1.35941 7.60751 9.65855 -0.014500 0.102216 0.020411
4.06550 9.69238 6.28906 0.021741 -0.053315 -0.025238
3.64459 9.20998 13.85850 0.003208 -0.145290 0.019025
4.59993 7.91068 4.35144 0.035756 0.002483 -0.021229
4.24174 8.50351 11.33393 0.334058 0.207064 -0.422586
2.23129 9.13437 4.50555 -0.042930 0.023231 -0.021012
1.76982 8.45450 12.17827 0.115679 0.010572 0.070258
2.65578 5.64968 8.40041 0.067752 0.025207 -0.106097
0.23574 6.28246 7.66394 -0.026694 0.060781 -0.108674
8.99930 5.27775 15.90348 0.045086 -0.028687 -0.058217
5.39286 9.64919 2.45196 0.007966 -0.012668 -0.025663
5.56414 0.80571 10.34677 0.093572 -0.035037 0.198514
7.92117 1.92295 6.01240 -0.028896 0.046200 -0.005974
7.60957 1.96386 13.03820 -0.033231 0.015541 -0.003725
6.29447 2.33133 2.54012 -0.012587 0.011665 -0.021534
6.37552 3.18754 9.61375 0.076980 -0.083055 0.138465
8.52188 4.35878 6.64657 -0.008046 -0.110625 -0.080723
8.94590 4.18740 13.73126 -0.083393 -0.021848 -0.075937
9.45771 3.23266 4.35854 0.077987 -0.024331 -0.046030
9.17844 3.20512 11.41567 1.069751 -0.339057 -1.764754
6.93539 3.97313 4.56129 -0.069373 0.017568 -0.032791
6.84024 4.26380 12.05411 -0.020528 -0.005902 -0.051697
7.34988 0.97375 8.43341 -0.068856 0.019965 0.029660
6.47426 1.05942 15.30945 0.023979 -0.040733 -0.015327
4.90850 1.83569 7.92020 0.042138 0.007912 0.034140
3.81284 1.48110 15.52707 -0.053290 -0.024077 -0.043590
5.35614 4.78866 2.48025 -0.007922 0.012386 -0.047500
5.68422 5.66589 10.26642 -0.189528 0.081482 -0.388737
8.00619 6.80270 5.89388 -0.031131 0.057781 -0.043107
8.03975 7.00901 13.76626 0.036079 -0.019196 -0.116178
6.33458 7.19421 2.52223 0.007367 0.004057 -0.023485
6.27448 8.11851 9.63065 -0.005895 0.097880 -0.104994
8.62408 9.22829 6.60010 0.009417 -0.052337 -0.029835
8.56511 9.54017 13.94125 0.061374 -0.027683 -0.057296
9.55504 8.15649 4.28762 0.083149 -0.021950 -0.032403
9.08290 8.09782 11.38952 -1.033536 0.267950 2.108526
7.03777 8.88650 4.49301 -0.084492 0.046514 -0.051625
6.71029 8.84460 12.16965 -0.119338 0.011939 -0.138392
7.51958 6.08489 8.43223 0.000744 -0.014287 -0.058065
6.47122 5.72742 15.56182 -0.138278 0.074448 -0.115212
5.02470 6.66391 7.83341 -0.026987 0.017907 -0.097409
3.95101 5.91645 15.76832 -0.171015 0.023662 -0.261429
5.36748 3.40987 16.34971 -0.098718 -0.045154 -0.111133
5.26688 2.70190 13.71376 0.019633 0.024566 -0.033994
8.15385 7.65689 16.39534 -0.020822 -0.030266 -0.034005
1.17022 3.59625 15.76032 -0.036701 0.019146 -0.010946
1.56399 6.33307 14.63935 0.025982 -0.004913 -0.021634
7.02467 4.53913 17.91172 0.142582 0.001164 -0.070431
4.77267 5.67724 17.93483 -0.050504 0.010921 -0.091433
0.96103 1.11568 2.52083 0.002037 -0.016565 -0.005039
1.90207 2.92574 1.70741 0.006350 -0.015895 0.009348
0.89076 5.98822 2.57460 0.007235 0.002346 0.001171
2.00258 7.70348 1.66802 -0.001400 -0.010551 0.026255
5.72800 0.84158 2.53904 0.005273 -0.011945 -0.019836
6.67070 2.59686 1.68494 0.003846 -0.011118 0.011766
5.73064 5.71084 2.54542 0.014416 0.013185 0.000752
6.72419 7.44694 1.66909 0.009148 -0.016573 0.021012
5.95558 2.24376 13.17948 -0.028139 0.059168 0.025971
0.78470 0.15416 14.50011 -0.015325 0.020103 0.024640
7.51694 8.38967 16.32494 0.080221 0.009487 0.053443
1.43572 2.65352 15.78899 0.040587 0.009633 0.009623
1.09361 5.99722 15.42550 -0.063768 0.010946 -0.001138
7.78604 5.14130 17.94518 0.023622 -0.051232 -0.044520
5.14720 5.68297 18.83169 0.130401 -0.129735 -0.078803
3.62296 6.37677 16.56014 -0.050318 0.022312 -0.007752
-----------------------------------------------------------------------------------
total drift: 0.001219 -0.016814 0.049174
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4410032577 eV
energy without entropy= -846.4538349752 energy(sigma->0) = -846.44528050
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 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 0.503 2.113
5 0.625 0.999 0.533 2.156
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.476 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.990 0.504 2.124
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.125
13 0.619 0.975 0.508 2.102
14 0.627 0.997 0.525 2.149
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.556 2.223
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.938 0.463 2.018
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.597 0.882 0.424 1.903
29 0.623 0.955 0.473 2.051
30 0.623 0.969 0.491 2.084
31 0.608 0.917 0.450 1.976
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.981 0.006 4.222
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.233
39 1.237 3.004 0.006 4.247
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.011 0.006 4.255
44 1.235 2.991 0.006 4.232
45 1.240 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.237 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.238 2.992 0.006 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.952 0.006 4.199
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.242 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.004 0.005 4.241
76 1.240 2.954 0.006 4.200
77 1.231 3.005 0.005 4.241
78 1.242 2.972 0.007 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.965 0.004 4.197
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.947 0.005 4.184
87 1.229 3.009 0.004 4.242
88 1.238 2.951 0.005 4.194
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.215
91 1.231 3.007 0.005 4.244
92 1.238 2.978 0.006 4.222
93 1.231 3.007 0.005 4.242
94 1.240 2.982 0.009 4.232
95 1.228 3.001 0.004 4.233
96 1.246 2.979 0.010 4.235
97 1.245 2.950 0.011 4.206
98 1.246 2.956 0.011 4.213
99 1.244 2.961 0.011 4.215
100 1.244 2.947 0.010 4.201
101 1.246 2.946 0.011 4.203
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.154 0.006 0.000 0.160
117 0.149 0.006 0.000 0.156
--------------------------------------------------
tot 108.12 239.29 16.09 363.50
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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): 1097.906
User time (sec): 852.832
System time (sec): 245.074
Elapsed time (sec): 1098.792
Maximum memory used (kb): 955484.
Average memory used (kb): N/A
Minor page faults: 390710
Major page faults: 0
Voluntary context switches: 30379