./iterations/neb0_image07_iter66_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 20:37:00
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 1.64
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.842 0.539- 57 1.61 51 1.61 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 0.595 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 0.406 0.607 0.673- 117 0.98 10 1.64
95 0.551 0.350 0.698- 30 1.61 31 1.64
96 0.540 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 0.765- 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 0.080 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 0.98
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
0.302447850 0.089404890 0.609140510
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341372260 0.347732040 0.536642540
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.316563060 0.595042490 0.613549120
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340668710 0.842000530 0.538770150
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.809377340 0.124618950 0.617885700
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833695260 0.353656040 0.536157730
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.812696260 0.659720260 0.654152840
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835361980 0.855790390 0.545663220
0.962889010 0.388958530 0.651015340
0.538807540 0.226318860 0.652733910
0.594553430 0.504668360 0.718727200
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.302934210 0.186856160 0.552202960
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.352271580 0.440165960 0.594549620
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193584470 0.406111630 0.513930780
0.262802610 0.072679470 0.356440280
0.150162860 0.072977040 0.637236900
0.009476160 0.147120430 0.336272340
0.897306770 0.231633530 0.658368240
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.372298050 0.688216360 0.560540810
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.374005270 0.945121070 0.591556140
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.181639030 0.867673940 0.519830050
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.923608780 0.541666430 0.678819070
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.780900230 0.201552190 0.556538510
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918039180 0.429747800 0.586118420
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701984040 0.437572210 0.514521440
0.754273190 0.099930330 0.359976310
0.664394160 0.108689510 0.653481580
0.503729170 0.188385610 0.338070050
0.391240810 0.152024140 0.662758610
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825096160 0.719291880 0.587606280
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.878962030 0.979065680 0.595077420
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688603310 0.907674380 0.519443130
0.771688900 0.624455430 0.359925960
0.664023170 0.587845270 0.664270570
0.515654500 0.683876040 0.334365410
0.405501820 0.606985830 0.672958360
0.550817670 0.350007400 0.697883010
0.540472170 0.277306310 0.585368030
0.836838210 0.785807830 0.699822530
0.120092980 0.369105460 0.672722530
0.160527130 0.649928830 0.624880150
0.720940340 0.465891380 0.764528670
0.489799120 0.582507470 0.765499420
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
0.611161210 0.230302530 0.562568370
0.080485300 0.015818000 0.618935790
0.771499280 0.861016740 0.696854130
0.147355980 0.272354110 0.673948250
0.112232690 0.615461050 0.658427880
0.799064550 0.527619180 0.765934060
0.528330840 0.583144050 0.803819270
0.371696590 0.654472420 0.706892690
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
0.30244785 0.08940489 0.60914051
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34137226 0.34773204 0.53664254
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31656306 0.59504249 0.61354912
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34066871 0.84200053 0.53877015
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80937734 0.12461895 0.61788570
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83369526 0.35365604 0.53615773
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81269626 0.65972026 0.65415284
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83536198 0.85579039 0.54566322
0.96288901 0.38895853 0.65101534
0.53880754 0.22631886 0.65273391
0.59455343 0.50466836 0.71872720
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30293421 0.18685616 0.55220296
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35227158 0.44016596 0.59454962
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19358447 0.40611163 0.51393078
0.26280261 0.07267947 0.35644028
0.15016286 0.07297704 0.63723690
0.00947616 0.14712043 0.33627234
0.89730677 0.23163353 0.65836824
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37229805 0.68821636 0.56054081
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37400527 0.94512107 0.59155614
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18163903 0.86767394 0.51983005
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92360878 0.54166643 0.67881907
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78090023 0.20155219 0.55653851
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91803918 0.42974780 0.58611842
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70198404 0.43757221 0.51452144
0.75427319 0.09993033 0.35997631
0.66439416 0.10868951 0.65348158
0.50372917 0.18838561 0.33807005
0.39124081 0.15202414 0.66275861
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82509616 0.71929188 0.58760628
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87896203 0.97906568 0.59507742
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68860331 0.90767438 0.51944313
0.77168890 0.62445543 0.35992596
0.66402317 0.58784527 0.66427057
0.51565450 0.68387604 0.33436541
0.40550182 0.60698583 0.67295836
0.55081767 0.35000740 0.69788301
0.54047217 0.27730631 0.58536803
0.83683821 0.78580783 0.69982253
0.12009298 0.36910546 0.67272253
0.16052713 0.64992883 0.62488015
0.72094034 0.46589138 0.76452867
0.48979912 0.58250747 0.76549942
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
0.61116121 0.23030253 0.56256837
0.08048530 0.01581800 0.61893579
0.77149928 0.86101674 0.69685413
0.14735598 0.27235411 0.67394825
0.11223269 0.61546105 0.65842788
0.79906455 0.52761918 0.76593406
0.52833084 0.58314405 0.80381927
0.37169659 0.65447242 0.70689269
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94714863 0.87118986 14.27074894
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.32644054 3.38841227 12.57228970
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.08469176 5.79828444 14.37403245
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.31958492 8.20472260 12.62213467
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88683180 1.21432693 14.47562846
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12379340 3.44613762 12.56093173
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.91917242 6.42852532 15.32528341
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14003445 8.33909541 12.78362331
9.38269864 3.79013638 15.25177906
5.25031309 2.20532339 15.29204117
5.79351888 4.91764999 16.83811085
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95188788 1.82078622 12.93683424
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.43264700 4.28911797 13.92891824
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88634902 3.95728168 12.04020586
2.56083273 0.70821201 8.35056882
1.46323496 0.71111163 14.92898218
0.09233874 1.43358855 7.87808077
8.74364431 2.25711124 15.42404045
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.62779133 6.70620044 13.13217072
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64442703 9.20956214 13.85878795
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.76994883 8.45489253 12.17841207
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.99993951 5.27817103 15.90315595
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.60934173 1.96398904 13.03840612
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94566754 4.18760008 13.73139479
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84035712 4.26384364 12.05404365
7.34987933 0.97375311 8.43340980
6.47406930 1.05910537 15.30955734
4.90849823 1.83568967 7.92019695
3.81237565 1.48137187 15.52689663
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04000101 7.00901025 13.76625189
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.56488729 9.54032929 13.94128337
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70997101 8.84466961 12.16934743
7.51958358 6.08489354 8.43223021
6.47045426 5.72815242 15.56231835
5.02470246 6.66390697 7.83340583
3.95133949 5.91466416 15.76585311
5.36734364 3.41058411 16.34977984
5.26653378 2.70216142 13.71381489
8.15441931 7.65716295 16.39521829
1.17022443 3.59668172 15.76032816
1.56422772 6.33311450 14.63949219
7.02507337 4.53979469 17.91113303
4.77275936 5.67613919 17.93387545
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
5.95535040 2.24414155 13.17967175
0.78427452 0.15413565 14.50022963
7.51773586 8.39002264 16.32567556
1.43588382 2.65390560 15.78904394
1.09363125 5.99724942 15.42543768
7.78634068 5.14129013 17.94405806
5.14822477 5.68234223 18.83162064
3.62193052 6.37738869 16.56085574
--------------------------------------------------------------------------------------------------------
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 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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 1357 (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) : 0.4238021E+04 (-0.2386343E+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 = 46043.92112634
-Hartree energ DENC = -76150.05023675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08247136
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01866777
eigenvalues EBANDS = -1928.97369235
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.02091724 eV
energy without entropy = 4238.03958501 energy(sigma->0) = 4238.02713983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4666908E+04 (-0.4568873E+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 = 46043.92112634
-Hartree energ DENC = -76150.05023675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08247136
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01464384
eigenvalues EBANDS = -6595.91518894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.88726774 eV
energy without entropy = -428.90191158 energy(sigma->0) = -428.89214902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139191E+03 (-0.5116953E+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 = 46043.92112634
-Hartree energ DENC = -76150.05023675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08247136
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06108580
eigenvalues EBANDS = -7109.88075763
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.80639447 eV
energy without entropy = -942.86748027 energy(sigma->0) = -942.82675640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1224180E+02 (-0.1219623E+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 = 46043.92112634
-Hartree energ DENC = -76150.05023675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08247136
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06778061
eigenvalues EBANDS = -7122.12924846
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.04819049 eV
energy without entropy = -955.11597110 energy(sigma->0) = -955.07078403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4008321E+00 (-0.4002868E+00)
number of electron 560.0000229 magnetization
augmentation part 51.8942315 magnetization
Broyden mixing:
rms(total) = 0.81215E+01 rms(broyden)= 0.81159E+01
rms(prec ) = 0.84335E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -76150.05023675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08247136
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06582123
eigenvalues EBANDS = -7122.52812120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.44902261 eV
energy without entropy = -955.51484384 energy(sigma->0) = -955.47096302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081014E+03 (-0.4705811E+02)
number of electron 560.0000200 magnetization
augmentation part 42.2572978 magnetization
Broyden mixing:
rms(total) = 0.37599E+01 rms(broyden)= 0.37576E+01
rms(prec ) = 0.37934E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -77470.78558436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.91780950
PAW double counting = 45882.46837858 -45485.83748488
entropy T*S EENTRO = 0.12222468
eigenvalues EBANDS = -5753.87126206
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.34762121 eV
energy without entropy = -847.46984588 energy(sigma->0) = -847.38836277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.4756077E+00 (-0.1488762E+01)
number of electron 560.0000198 magnetization
augmentation part 41.5720993 magnetization
Broyden mixing:
rms(total) = 0.14657E+01 rms(broyden)= 0.14655E+01
rms(prec ) = 0.14941E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
1.2807 1.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -77691.51098862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.06034803
PAW double counting = 65487.13858835 -65090.20063242
entropy T*S EENTRO = 0.01284593
eigenvalues EBANDS = -5544.01047212
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87201351 eV
energy without entropy = -846.88485945 energy(sigma->0) = -846.87629549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3524853E+00 (-0.1049845E+00)
number of electron 560.0000200 magnetization
augmentation part 41.7733802 magnetization
Broyden mixing:
rms(total) = 0.59234E+00 rms(broyden)= 0.59232E+00
rms(prec ) = 0.61036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
1.0908 1.0908 2.4894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -77795.69851583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.10744861
PAW double counting = 75661.30975588 -75264.40393941
entropy T*S EENTRO = 0.01186020
eigenvalues EBANDS = -5443.48443502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51952823 eV
energy without entropy = -846.53138843 energy(sigma->0) = -846.52348163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.7135443E-01 (-0.4700086E-01)
number of electron 560.0000199 magnetization
augmentation part 41.7116615 magnetization
Broyden mixing:
rms(total) = 0.91770E-01 rms(broyden)= 0.91716E-01
rms(prec ) = 0.10430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4520
2.5138 1.2528 0.9757 1.0656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -77926.40432313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87496877
PAW double counting = 83346.19828728 -82949.83633508
entropy T*S EENTRO = 0.01360447
eigenvalues EBANDS = -5317.93267345
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44817380 eV
energy without entropy = -846.46177827 energy(sigma->0) = -846.45270863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.5317702E-02 (-0.5414576E-02)
number of electron 560.0000199 magnetization
augmentation part 41.6754086 magnetization
Broyden mixing:
rms(total) = 0.63221E-01 rms(broyden)= 0.63203E-01
rms(prec ) = 0.74161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
2.5589 1.5120 0.9536 0.9536 0.9848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -77950.69813779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41044505
PAW double counting = 82984.57024179 -82588.19491892
entropy T*S EENTRO = 0.01312763
eigenvalues EBANDS = -5294.18191119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44285610 eV
energy without entropy = -846.45598373 energy(sigma->0) = -846.44723198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.7216486E-02 (-0.1293176E-02)
number of electron 560.0000199 magnetization
augmentation part 41.6818165 magnetization
Broyden mixing:
rms(total) = 0.32208E-01 rms(broyden)= 0.32200E-01
rms(prec ) = 0.44152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4517
2.5232 2.1411 1.0163 1.0163 1.0067 1.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -77969.14911864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62349105
PAW double counting = 82727.60654102 -82331.14068517
entropy T*S EENTRO = 0.01321071
eigenvalues EBANDS = -5276.02737592
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43563961 eV
energy without entropy = -846.44885033 energy(sigma->0) = -846.44004318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.5374917E-02 (-0.4080973E-03)
number of electron 560.0000199 magnetization
augmentation part 41.6792845 magnetization
Broyden mixing:
rms(total) = 0.12969E-01 rms(broyden)= 0.12962E-01
rms(prec ) = 0.25780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
2.9232 2.4974 1.1587 1.1587 0.9234 0.9893 0.9893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -77988.45035380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77476639
PAW double counting = 82407.59443893 -82011.07005928
entropy T*S EENTRO = 0.01414709
eigenvalues EBANDS = -5256.93150137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43026470 eV
energy without entropy = -846.44441179 energy(sigma->0) = -846.43498040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1341294E-02 (-0.5205070E-03)
number of electron 560.0000199 magnetization
augmentation part 41.6831828 magnetization
Broyden mixing:
rms(total) = 0.13675E-01 rms(broyden)= 0.13657E-01
rms(prec ) = 0.20121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4433
2.8875 2.5265 1.0373 1.0373 1.1789 1.1789 0.8502 0.8502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78009.11839540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88817379
PAW double counting = 82283.47377334 -81886.89650161
entropy T*S EENTRO = 0.01693320
eigenvalues EBANDS = -5236.43120405
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42892340 eV
energy without entropy = -846.44585660 energy(sigma->0) = -846.43456780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1571606E-02 (-0.4724549E-03)
number of electron 560.0000200 magnetization
augmentation part 41.6821735 magnetization
Broyden mixing:
rms(total) = 0.22609E-01 rms(broyden)= 0.22494E-01
rms(prec ) = 0.28542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4120
2.9098 2.5595 1.5484 1.0800 1.0800 0.9131 1.0412 1.0412 0.5352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78020.69440331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91091885
PAW double counting = 82346.94896902 -81950.38256567
entropy T*S EENTRO = 0.02631004
eigenvalues EBANDS = -5224.87802129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43049501 eV
energy without entropy = -846.45680505 energy(sigma->0) = -846.43926502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.1482196E-02 (-0.1868211E-03)
number of electron 560.0000200 magnetization
augmentation part 41.6825771 magnetization
Broyden mixing:
rms(total) = 0.14478E-01 rms(broyden)= 0.14444E-01
rms(prec ) = 0.18619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3340
2.9735 2.5551 1.5790 1.0767 1.0767 1.0105 0.9627 0.9627 0.6228 0.5200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78021.78413566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91219976
PAW double counting = 82355.19098237 -81958.62457230
entropy T*S EENTRO = 0.01998222
eigenvalues EBANDS = -5223.78473093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43197720 eV
energy without entropy = -846.45195942 energy(sigma->0) = -846.43863794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1138123E-02 (-0.6400414E-04)
number of electron 560.0000200 magnetization
augmentation part 41.6817102 magnetization
Broyden mixing:
rms(total) = 0.12362E-01 rms(broyden)= 0.12354E-01
rms(prec ) = 0.16088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
3.2789 2.6316 2.0337 1.0004 1.0004 1.1115 1.1115 1.0473 0.8658 0.8658
0.7361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78024.53116757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92885623
PAW double counting = 82367.92971001 -81971.36394015
entropy T*S EENTRO = 0.01902143
eigenvalues EBANDS = -5221.05389263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43311533 eV
energy without entropy = -846.45213676 energy(sigma->0) = -846.43945581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4493226E-02 (-0.1743676E-03)
number of electron 560.0000199 magnetization
augmentation part 41.6796854 magnetization
Broyden mixing:
rms(total) = 0.87286E-02 rms(broyden)= 0.86997E-02
rms(prec ) = 0.10569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5716
4.9029 2.7015 2.4892 0.7670 1.0024 1.0024 1.1461 1.1461 0.9957 0.9957
0.9269 0.7834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78033.12067825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96285545
PAW double counting = 82416.23134973 -82019.66819902
entropy T*S EENTRO = 0.01607558
eigenvalues EBANDS = -5212.49730939
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43760855 eV
energy without entropy = -846.45368414 energy(sigma->0) = -846.44296708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) :-0.2659158E-02 (-0.1140016E-03)
number of electron 560.0000199 magnetization
augmentation part 41.6793746 magnetization
Broyden mixing:
rms(total) = 0.10379E-01 rms(broyden)= 0.10368E-01
rms(prec ) = 0.11459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
5.3162 2.7355 2.5004 0.7774 1.1240 1.1240 1.0028 1.0028 1.1854 1.1854
0.9592 0.7748 0.5788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78037.08870946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97262588
PAW double counting = 82438.11009770 -82041.54718245
entropy T*S EENTRO = 0.01439146
eigenvalues EBANDS = -5208.53978818
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44026771 eV
energy without entropy = -846.45465917 energy(sigma->0) = -846.44506487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.1079849E-02 (-0.2978280E-04)
number of electron 560.0000199 magnetization
augmentation part 41.6795350 magnetization
Broyden mixing:
rms(total) = 0.10023E-01 rms(broyden)= 0.10020E-01
rms(prec ) = 0.11040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5755
5.3586 2.8029 2.5589 0.7839 1.6053 1.2119 1.2119 0.9184 0.9184 0.9298
0.9298 0.9965 0.9965 0.8347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78036.95406022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96848118
PAW double counting = 82432.02954612 -82035.46617573
entropy T*S EENTRO = 0.01339942
eigenvalues EBANDS = -5208.67083567
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44134756 eV
energy without entropy = -846.45474698 energy(sigma->0) = -846.44581404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.1519118E-02 (-0.5875141E-04)
number of electron 560.0000199 magnetization
augmentation part 41.6793403 magnetization
Broyden mixing:
rms(total) = 0.12270E-01 rms(broyden)= 0.12268E-01
rms(prec ) = 0.13449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
5.3583 2.8000 2.5598 0.7838 1.6067 1.2095 1.2095 0.9194 0.9194 0.9303
0.9303 0.9949 0.9949 0.8349 0.0224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78036.03337386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96414214
PAW double counting = 82425.91225346 -82029.34793796
entropy T*S EENTRO = 0.01229364
eigenvalues EBANDS = -5209.58854144
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44286668 eV
energy without entropy = -846.45516032 energy(sigma->0) = -846.44696456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.3353626E-03 (-0.5595694E-04)
number of electron 560.0000199 magnetization
augmentation part 41.6796023 magnetization
Broyden mixing:
rms(total) = 0.14742E-01 rms(broyden)= 0.14741E-01
rms(prec ) = 0.16063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4080
5.3811 2.7970 2.5551 0.7826 1.6073 1.2053 1.2053 0.9225 0.9225 0.9389
0.9389 0.9898 0.9898 0.8178 0.2968 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78035.70643336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96327922
PAW double counting = 82425.56299108 -82028.99858251
entropy T*S EENTRO = 0.01213466
eigenvalues EBANDS = -5209.91488847
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44320204 eV
energy without entropy = -846.45533670 energy(sigma->0) = -846.44724693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) : 0.1211238E-03 (-0.5068849E-05)
number of electron 560.0000199 magnetization
augmentation part 41.6796727 magnetization
Broyden mixing:
rms(total) = 0.14935E-01 rms(broyden)= 0.14935E-01
rms(prec ) = 0.16193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
5.3784 2.7903 2.5542 0.7820 1.6017 1.2010 1.2010 0.9246 0.9246 0.9333
0.9333 0.9912 0.9912 0.8271 0.3860 0.1523 0.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78035.91393760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96280109
PAW double counting = 82425.38410360 -82028.81953985
entropy T*S EENTRO = 0.01222293
eigenvalues EBANDS = -5209.70702842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44308092 eV
energy without entropy = -846.45530385 energy(sigma->0) = -846.44715523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5737683E-04 (-0.3485270E-06)
number of electron 560.0000199 magnetization
augmentation part 41.6796743 magnetization
Broyden mixing:
rms(total) = 0.14890E-01 rms(broyden)= 0.14890E-01
rms(prec ) = 0.16154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
5.3881 2.7903 2.5671 0.7856 1.6240 1.2060 1.2060 0.9248 0.9248 0.9400
0.9400 0.9846 0.9846 0.8367 0.6352 0.6352 0.3516 0.3516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78035.85951845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96246954
PAW double counting = 82425.54137873 -82028.97683155
entropy T*S EENTRO = 0.01219596
eigenvalues EBANDS = -5209.76112986
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44313829 eV
energy without entropy = -846.45533426 energy(sigma->0) = -846.44720362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5402831E-04 (-0.1143007E-06)
number of electron 560.0000199 magnetization
augmentation part 41.6796823 magnetization
Broyden mixing:
rms(total) = 0.15092E-01 rms(broyden)= 0.15092E-01
rms(prec ) = 0.16369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
5.8693 3.0883 2.9324 2.6253 2.1768 0.7889 1.0326 1.0326 1.1791 1.1791
1.0481 1.0481 1.0178 0.9099 0.9099 0.8423 0.8423 0.5305 0.5305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78035.79100004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96233575
PAW double counting = 82425.79955905 -82029.23495673
entropy T*S EENTRO = 0.01216417
eigenvalues EBANDS = -5209.82959185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44319232 eV
energy without entropy = -846.45535649 energy(sigma->0) = -846.44724705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) : 0.8011517E-03 (-0.3715491E-03)
number of electron 560.0000199 magnetization
augmentation part 41.6807177 magnetization
Broyden mixing:
rms(total) = 0.12076E-01 rms(broyden)= 0.12054E-01
rms(prec ) = 0.13237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5828
6.6927 3.7087 3.0204 2.4612 2.4612 0.7889 0.9248 0.9248 0.9449 0.9449
1.0068 1.0068 1.1111 1.1111 1.0510 0.9280 0.7975 0.7975 0.4864 0.4864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78039.49130934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95716699
PAW double counting = 82396.04076063 -81999.47489111
entropy T*S EENTRO = 0.01646312
eigenvalues EBANDS = -5206.12887879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44239117 eV
energy without entropy = -846.45885429 energy(sigma->0) = -846.44787888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.5594578E-03 (-0.2282172E-03)
number of electron 560.0000200 magnetization
augmentation part 41.6809164 magnetization
Broyden mixing:
rms(total) = 0.16553E-01 rms(broyden)= 0.16517E-01
rms(prec ) = 0.18677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
6.6725 3.7974 3.0228 2.4564 2.4564 0.7889 0.9251 0.9251 0.9344 0.9344
1.0080 1.0080 1.1090 1.1090 1.0680 0.9240 0.7915 0.7915 0.4845 0.4845
0.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78040.97961744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95484249
PAW double counting = 82390.70639641 -81994.13953569
entropy T*S EENTRO = 0.02077319
eigenvalues EBANDS = -5204.64298801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44183171 eV
energy without entropy = -846.46260491 energy(sigma->0) = -846.44875611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6173109E-04 (-0.4521946E-04)
number of electron 560.0000200 magnetization
augmentation part 41.6808247 magnetization
Broyden mixing:
rms(total) = 0.16585E-01 rms(broyden)= 0.16584E-01
rms(prec ) = 0.18689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4471
6.7496 3.7272 3.0576 2.4534 2.4534 0.7889 0.9229 0.9229 0.9575 0.9575
1.1129 1.1129 0.9900 0.9900 1.0040 1.0040 0.8053 0.8053 0.4835 0.4835
0.0272 0.0272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78040.97643965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95488616
PAW double counting = 82390.70787790 -81994.14101620
entropy T*S EENTRO = 0.02076534
eigenvalues EBANDS = -5204.64614086
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44176998 eV
energy without entropy = -846.46253532 energy(sigma->0) = -846.44869176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.4540689E-04 (-0.8588144E-06)
number of electron 560.0000200 magnetization
augmentation part 41.6808063 magnetization
Broyden mixing:
rms(total) = 0.16348E-01 rms(broyden)= 0.16348E-01
rms(prec ) = 0.18350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
6.7555 3.6795 3.0542 2.4547 2.4547 0.7889 0.9295 0.9295 0.9551 0.9551
0.9908 0.9908 1.1122 1.1122 1.0054 1.0054 0.8050 0.8050 0.4823 0.4823
0.1083 0.0157 0.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78040.89679087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95463350
PAW double counting = 82389.38771020 -81992.82093869
entropy T*S EENTRO = 0.02051455
eigenvalues EBANDS = -5204.72524142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44181539 eV
energy without entropy = -846.46232994 energy(sigma->0) = -846.44865357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2332536E-04 (-0.2224104E-06)
number of electron 560.0000200 magnetization
augmentation part 41.6807934 magnetization
Broyden mixing:
rms(total) = 0.16152E-01 rms(broyden)= 0.16152E-01
rms(prec ) = 0.18121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3630
6.7423 3.7257 3.0624 2.4658 2.4658 0.7889 0.9359 0.9359 0.9648 0.9648
1.1021 1.1021 0.9913 0.9913 1.0637 0.9621 0.8063 0.8063 0.4731 0.4731
0.3807 0.2466 0.2466 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78040.86574941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95463566
PAW double counting = 82389.33072124 -81992.76394985
entropy T*S EENTRO = 0.02040345
eigenvalues EBANDS = -5204.75619714
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44183871 eV
energy without entropy = -846.46224217 energy(sigma->0) = -846.44863987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) : 0.4096946E-04 (-0.2212300E-05)
number of electron 560.0000200 magnetization
augmentation part 41.6807608 magnetization
Broyden mixing:
rms(total) = 0.17229E-01 rms(broyden)= 0.17229E-01
rms(prec ) = 0.19321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
6.8649 3.7021 3.0838 2.4542 2.4542 0.7889 1.0686 1.0686 0.8373 0.8373
1.1299 1.0933 1.0933 0.9508 0.9508 0.9172 0.8449 0.8449 0.6359 0.6359
0.6337 0.4693 0.4693 0.3663 0.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78040.92726765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95508436
PAW double counting = 82387.69796369 -81991.13130588
entropy T*S EENTRO = 0.02088668
eigenvalues EBANDS = -5204.69545627
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44179775 eV
energy without entropy = -846.46268442 energy(sigma->0) = -846.44875997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.2424039E-03 (-0.2470619E-04)
number of electron 560.0000200 magnetization
augmentation part 41.6807090 magnetization
Broyden mixing:
rms(total) = 0.13837E-01 rms(broyden)= 0.13832E-01
rms(prec ) = 0.15530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4045
7.1738 3.3654 3.4161 2.5928 2.4924 0.7889 0.9976 0.9976 1.1492 1.1492
0.7911 0.7911 1.0264 1.0264 1.1574 1.0866 1.0866 0.8315 0.8315 0.9112
0.7296 0.7296 0.4731 0.4731 0.4336 0.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78040.77213872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95485852
PAW double counting = 82393.48109266 -81996.91422525
entropy T*S EENTRO = 0.01923408
eigenvalues EBANDS = -5204.84915877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44204015 eV
energy without entropy = -846.46127423 energy(sigma->0) = -846.44845151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) :-0.1016195E-02 (-0.1593563E-03)
number of electron 560.0000199 magnetization
augmentation part 41.6806907 magnetization
Broyden mixing:
rms(total) = 0.12321E-01 rms(broyden)= 0.12292E-01
rms(prec ) = 0.13319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4016
7.2389 3.0141 3.6340 2.6741 2.4695 0.7890 1.0301 1.0301 1.2790 1.2790
1.3627 0.8019 0.8019 1.0508 1.0508 1.0469 1.0469 0.8863 0.8863 0.8623
0.7513 0.7513 0.6969 0.4731 0.4731 0.4473 0.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78039.95851899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95238919
PAW double counting = 82402.28119288 -82005.71326328
entropy T*S EENTRO = 0.01560250
eigenvalues EBANDS = -5205.65875598
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44305634 eV
energy without entropy = -846.45865884 energy(sigma->0) = -846.44825718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) :-0.5672515E-03 (-0.6010512E-04)
number of electron 560.0000199 magnetization
augmentation part 41.6806874 magnetization
Broyden mixing:
rms(total) = 0.12889E-01 rms(broyden)= 0.12880E-01
rms(prec ) = 0.13815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3647
7.3601 2.9152 3.6266 2.6836 2.4588 0.7890 1.0211 1.0211 1.2451 1.2451
1.3649 1.0551 1.0551 1.0526 1.0526 0.8165 0.8165 0.8813 0.8813 0.8364
0.8364 0.4497 0.7167 0.5299 0.5299 0.4783 0.4783 0.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78039.00222547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95270402
PAW double counting = 82405.85057321 -82009.28251393
entropy T*S EENTRO = 0.01395935
eigenvalues EBANDS = -5206.61441811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44362360 eV
energy without entropy = -846.45758294 energy(sigma->0) = -846.44827671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1841094E-03 (-0.3168545E-04)
number of electron 560.0000199 magnetization
augmentation part 41.6807064 magnetization
Broyden mixing:
rms(total) = 0.14868E-01 rms(broyden)= 0.14868E-01
rms(prec ) = 0.15823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
7.4275 2.8063 3.6950 2.6673 2.4568 0.7890 1.0178 1.0178 1.5431 1.2870
1.2870 0.4515 1.0636 1.0636 1.0453 1.0453 0.8201 0.8201 0.8769 0.8769
0.8263 0.8263 0.6803 0.6803 0.4719 0.4719 0.5357 0.5357 0.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78038.74756792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95282621
PAW double counting = 82406.77781271 -82010.20967242
entropy T*S EENTRO = 0.01360098
eigenvalues EBANDS = -5206.86910459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44380771 eV
energy without entropy = -846.45740868 energy(sigma->0) = -846.44834136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.3600752E-04 (-0.1824226E-05)
number of electron 560.0000199 magnetization
augmentation part 41.6806552 magnetization
Broyden mixing:
rms(total) = 0.13788E-01 rms(broyden)= 0.13787E-01
rms(prec ) = 0.14743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
7.7524 4.1408 2.6743 2.6982 2.5109 2.0347 0.7890 1.0424 1.0424 1.0796
1.0796 1.0670 1.0670 1.1204 1.1204 1.0577 0.9427 0.9427 0.9134 0.9134
0.9055 0.7516 0.7516 0.4525 0.7093 0.5956 0.5956 0.4742 0.4742 0.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78038.52739390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95356136
PAW double counting = 82406.06890470 -82009.50106652
entropy T*S EENTRO = 0.01341181
eigenvalues EBANDS = -5207.08955850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44384371 eV
energy without entropy = -846.45725552 energy(sigma->0) = -846.44831432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.7192180E-04 (-0.8629445E-05)
number of electron 560.0000199 magnetization
augmentation part 41.6803874 magnetization
Broyden mixing:
rms(total) = 0.11426E-01 rms(broyden)= 0.11425E-01
rms(prec ) = 0.12390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
7.7478 4.3081 2.6330 2.8537 2.5300 2.2852 0.7890 1.0518 1.0518 1.1837
1.1837 0.4526 0.7725 0.7725 1.0512 1.0512 1.0938 1.0938 1.0815 0.9538
0.9538 0.9059 0.8902 0.8902 0.7001 0.5833 0.5833 0.5972 0.4730 0.4730
0.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78037.95284364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95533246
PAW double counting = 82402.22831174 -82005.66135912
entropy T*S EENTRO = 0.01303639
eigenvalues EBANDS = -5207.66469080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44391563 eV
energy without entropy = -846.45695202 energy(sigma->0) = -846.44826110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.9188918E-04 (-0.4163179E-05)
number of electron 560.0000199 magnetization
augmentation part 41.6802978 magnetization
Broyden mixing:
rms(total) = 0.10887E-01 rms(broyden)= 0.10887E-01
rms(prec ) = 0.11893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
7.7196 4.2958 2.6189 2.8731 2.5654 2.2940 0.7890 1.0555 1.0555 1.2030
1.2030 0.4526 0.7809 0.7809 1.0743 1.0743 1.0782 1.0782 1.0493 0.9381
0.9381 0.9176 0.9176 0.8966 0.7089 0.5571 0.5571 0.4733 0.4733 0.5120
0.5120 0.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78037.53820237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95568307
PAW double counting = 82400.58866388 -82004.02194691
entropy T*S EENTRO = 0.01279665
eigenvalues EBANDS = -5208.07929917
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44400752 eV
energy without entropy = -846.45680417 energy(sigma->0) = -846.44827307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.4450021E-04 (-0.2120246E-05)
number of electron 560.0000199 magnetization
augmentation part 41.6802593 magnetization
Broyden mixing:
rms(total) = 0.10897E-01 rms(broyden)= 0.10897E-01
rms(prec ) = 0.11945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3330
7.7195 4.3318 2.6182 2.8787 2.5416 2.3089 0.7890 1.0556 1.0556 1.2238
1.2238 1.0825 1.0825 1.0798 1.0798 1.0347 0.9296 0.9296 0.9176 0.9176
0.9085 0.7901 0.7901 0.4526 0.7068 0.6156 0.6156 0.5768 0.5768 0.4737
0.4737 0.1948 0.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78037.38484690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95558423
PAW double counting = 82400.09251163 -82003.52585966
entropy T*S EENTRO = 0.01271002
eigenvalues EBANDS = -5208.23244867
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44405202 eV
energy without entropy = -846.45676204 energy(sigma->0) = -846.44828870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.8290386E-05 (-0.4190051E-06)
number of electron 560.0000199 magnetization
augmentation part 41.6802593 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.92112634
-Hartree energ DENC = -78037.35840347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95564444
PAW double counting = 82400.07925720 -82003.51261603
entropy T*S EENTRO = 0.01269643
eigenvalues EBANDS = -5208.25893621
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44406031 eV
energy without entropy = -846.45675675 energy(sigma->0) = -846.44829246
--------------------------------------------------------------------------------------------------------
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 -90.1808 2 -90.2356 3 -90.0347 4 -89.9994 5 -89.9112
6 -90.2139 7 -90.1990 8 -90.0944 9 -90.1855 10 -89.7546
11 -89.9783 12 -90.2493 13 -90.2036 14 -90.0742 15 -90.3282
16 -90.2134 17 -90.9104 18 -90.0137 19 -90.2183 20 -90.1834
21 -90.2285 22 -90.1216 23 -90.1166 24 -90.4162 25 -89.9976
26 -90.3968 27 -90.1814 28 -91.0851 29 -90.5432 30 -90.3473
31 -90.0980 32 -75.5172 33 -76.1450 34 -76.1155 35 -75.8830
36 -76.5307 37 -75.9806 38 -76.1113 39 -75.6354 40 -76.0826
41 -76.0939 42 -76.0886 43 -75.6102 44 -76.1021 45 -76.1282
46 -76.1054 47 -76.4431 48 -75.5439 49 -75.8863 50 -76.0720
51 -75.9260 52 -76.5103 53 -76.1065 54 -76.1248 55 -76.0699
56 -76.0741 57 -76.1368 58 -76.0727 59 -76.1986 60 -76.0432
61 -76.0082 62 -76.2603 63 -75.5471 64 -76.3489 65 -76.0993
66 -76.6766 67 -76.5759 68 -76.2819 69 -76.0790 70 -76.3174
71 -76.0923 72 -76.1653 73 -76.0750 74 -76.3227 75 -76.1715
76 -76.4286 77 -76.1995 78 -76.0739 79 -75.5715 80 -75.9560
81 -76.0630 82 -76.3184 83 -76.5731 84 -76.0961 85 -76.1200
86 -76.6394 87 -76.0747 88 -76.3360 89 -76.0620 90 -76.2646
91 -76.0880 92 -75.8622 93 -76.1053 94 -76.0764 95 -76.1074
96 -76.2064 97 -76.0355 98 -76.0993 99 -75.8105 100 -75.2123
101 -75.8062 102 -39.0024 103 -40.7519 104 -39.0415 105 -40.7266
106 -39.0144 107 -40.7889 108 -39.0476 109 -40.7891 110 -40.1749
111 -40.1337 112 -40.3223 113 -39.9777 114 -39.9123 115 -39.6408
116 -40.0074 117 -40.0166
E-fermi : -1.8731 XC(G=0): -6.1314 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1446 2.00000
2 -21.7645 2.00000
3 -21.6052 2.00000
4 -21.5507 2.00000
5 -21.4720 2.00000
6 -21.4247 2.00000
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249 -3.1702 2.00000
250 -3.1466 2.00000
251 -3.1288 2.00000
252 -3.1219 2.00000
253 -3.1073 2.00000
254 -3.0739 2.00000
255 -3.0498 2.00000
256 -3.0443 2.00000
257 -3.0278 2.00000
258 -3.0231 2.00000
259 -3.0137 2.00000
260 -2.9716 2.00000
261 -2.9549 2.00000
262 -2.9468 2.00000
263 -2.9085 2.00000
264 -2.8966 2.00000
265 -2.8279 2.00000
266 -2.7869 2.00000
267 -2.7728 2.00000
268 -2.7588 2.00000
269 -2.7347 2.00000
270 -2.7082 2.00000
271 -2.6967 2.00000
272 -2.6441 2.00000
273 -2.6290 2.00000
274 -2.6005 2.00000
275 -2.5473 2.00002
276 -2.5323 2.00003
277 -2.5003 2.00009
278 -2.4726 2.00019
279 -2.3513 2.00371
280 -2.0429 2.00328
281 2.7274 -0.00000
282 3.0694 -0.00000
283 3.6650 0.00000
284 4.1049 0.00000
285 4.3362 0.00000
286 4.3615 0.00000
287 4.4901 0.00000
288 4.6260 0.00000
289 4.7217 0.00000
290 4.8878 0.00000
291 4.9993 0.00000
292 5.0610 0.00000
293 5.1277 0.00000
294 5.2402 0.00000
295 5.2601 0.00000
296 5.3575 0.00000
297 5.3973 0.00000
298 5.4148 0.00000
299 5.5569 0.00000
300 5.5620 0.00000
301 5.6308 0.00000
302 5.7351 0.00000
303 5.7987 0.00000
304 5.8685 0.00000
305 5.9018 0.00000
306 5.9552 0.00000
307 6.0533 0.00000
308 6.1101 0.00000
309 6.1729 0.00000
310 6.2035 0.00000
311 6.2205 0.00000
312 6.2893 0.00000
313 6.3468 0.00000
314 6.3593 0.00000
315 6.3839 0.00000
316 6.4199 0.00000
317 6.4632 0.00000
318 6.5016 0.00000
319 6.5372 0.00000
320 6.5567 0.00000
321 6.5806 0.00000
322 6.6088 0.00000
323 6.6368 0.00000
324 6.6605 0.00000
325 6.6998 0.00000
326 6.7318 0.00000
327 6.7591 0.00000
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330 6.8582 0.00000
331 6.8922 0.00000
332 6.9159 0.00000
333 6.9450 0.00000
334 6.9722 0.00000
335 6.9917 0.00000
336 7.0231 0.00000
337 7.0668 0.00000
338 7.0846 0.00000
339 7.1202 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1244 2.00000
2 -21.7066 2.00000
3 -21.6632 2.00000
4 -21.5948 2.00000
5 -21.5216 2.00000
6 -21.4419 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 -0.003 -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 57489.72386 57444.02127-68890.01271 10.26139 308.77218 -152.16295
Hartree 67583.30830 67203.96715-56743.68231 33.29267 303.46383 -42.92766
E(xc) -2611.12660 -2609.42816 -2610.82307 0.79384 -0.13854 -0.34810
Local ************************117743.29717 -19.54326 -614.51451 152.20820
n-local -803.66757 -794.88371 -779.74466 -8.97373 -0.81949 -4.25916
augment 337.07773 331.29942 328.91000 -0.39866 0.24892 3.10898
Kinetic 10558.62270 10466.35294 10426.83968 -8.03920 2.97762 46.88773
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.0137968 -24.8866113 -41.6187068 7.3930592 -0.0099781 2.5070330
in kB -11.5338032 -17.9243736 -29.9755255 5.3247891 -0.0071866 1.8056695
external PRESSURE = -19.8112341 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 0.934E-02 -.196E-02 0.619E-02
0.464E+02 0.545E+02 -.944E+02 -.521E+02 -.591E+02 0.910E+02 0.578E+01 0.464E+01 0.338E+01 -.697E-02 -.477E-02 0.850E-02
0.510E+02 -.745E+02 -.147E+03 -.562E+02 0.808E+02 0.147E+03 0.528E+01 -.631E+01 0.363E+00 0.777E-03 -.631E-02 0.925E-02
-.254E+02 0.753E+02 -.160E+03 0.278E+02 -.831E+02 0.161E+03 -.238E+01 0.777E+01 -.353E+00 -.331E-02 0.722E-02 0.141E-01
0.261E+02 -.341E+01 -.197E+03 -.303E+02 0.748E+00 0.204E+03 0.413E+01 0.268E+01 -.654E+01 -.272E-02 -.378E-03 0.108E-01
-.800E+02 -.494E+02 -.154E+03 0.868E+02 0.544E+02 0.154E+03 -.662E+01 -.497E+01 -.431E+00 -.528E-01 -.423E-01 -.825E-04
-.139E+02 -.165E+02 -.195E+03 0.171E+02 0.165E+02 0.203E+03 -.303E+01 -.142E+00 -.771E+01 0.741E-02 -.960E-02 -.248E-01
0.487E+02 -.678E+02 -.202E+03 -.512E+02 0.716E+02 0.208E+03 0.253E+01 -.378E+01 -.686E+01 0.120E-01 -.100E-01 0.102E-01
-----------------------------------------------------------------------------------------------
-.946E+02 -.792E+02 0.558E+02 0.632E-12 0.441E-12 0.230E-11 0.945E+02 0.793E+02 -.570E+02 0.133E+00 -.122E+00 0.130E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.015977 0.082242 0.188531
3.59852 1.21201 7.19910 -0.071608 -0.057213 0.033037
2.94715 0.87119 14.27075 0.028212 0.089071 0.103161
0.93550 3.87752 3.50982 -0.002774 -0.037189 0.065181
0.86725 3.72603 10.84013 -0.239599 0.369643 -0.587918
3.38170 3.61775 5.35951 -0.005308 0.015080 0.010938
3.32644 3.38841 12.57229 0.046241 -0.016392 0.010288
1.21249 6.15458 8.95201 -0.100060 -0.216137 0.287250
3.65594 6.08705 7.18763 -0.014813 0.009666 0.136976
3.08469 5.79828 14.37403 0.110571 0.006383 0.176194
1.06302 8.73520 3.43736 0.002134 -0.000618 0.060620
0.81718 8.54004 10.86348 0.149287 -0.057412 -0.045657
3.46113 8.49872 5.35635 -0.012453 -0.034319 0.010309
3.31958 8.20472 12.62213 -0.003058 -0.012440 -0.018699
6.04509 1.69179 9.06343 0.030052 -0.042349 -0.112684
8.42924 0.96791 7.22369 0.075441 -0.021110 -0.000599
7.88683 1.21433 14.47563 0.024085 -0.017158 0.021536
5.77098 3.59982 3.48316 0.047956 -0.012561 0.088411
5.80366 4.14238 10.80307 -0.233807 0.835264 -0.118693
8.20936 3.39079 5.37960 0.029597 0.032622 0.011583
8.12379 3.44614 12.56093 0.060599 0.078610 0.087548
6.11699 6.61877 9.02632 -0.067288 -0.063296 0.210167
8.49158 5.89577 7.15046 0.043639 0.032331 0.111653
7.91917 6.42853 15.32528 0.101176 0.119084 0.077110
5.84218 8.47711 3.46119 0.041356 0.002602 0.096611
5.70641 9.01642 10.85556 0.349519 -0.673433 0.657107
8.30775 8.28976 5.30811 -0.000186 0.011899 -0.006691
8.14003 8.33910 12.78362 0.060591 0.085868 0.065437
9.38270 3.79014 15.25178 0.053433 0.093012 0.021552
5.25031 2.20532 15.29204 -0.043626 -0.065071 -0.026097
5.79352 4.91765 16.83811 0.312875 -0.016083 0.553154
0.65333 0.17188 2.42458 -0.009956 -0.007495 -0.014578
0.74994 0.30361 10.27605 -0.119926 0.043286 -0.156279
2.89341 2.36961 6.29161 0.000506 0.032835 -0.011500
2.95189 1.82079 12.93683 0.041290 0.059871 -0.061545
1.46045 2.64167 2.52413 0.009600 0.030373 -0.025392
1.47769 2.71859 9.72552 -0.023786 -0.177573 -0.148554
4.03057 4.79419 6.27937 0.019365 -0.096791 -0.050854
3.43265 4.28912 13.92892 -0.025920 -0.078750 -0.002905
4.48867 3.03385 4.31613 0.044383 -0.019035 -0.036692
4.32554 3.67707 11.26406 -0.452367 -0.692212 1.213585
2.12600 4.26732 4.55778 -0.057708 0.022422 -0.027341
1.88635 3.95728 12.04021 0.016760 0.036467 -0.024642
2.56083 0.70821 8.35057 0.052642 -0.005279 -0.064504
1.46323 0.71111 14.92898 -0.030230 -0.041420 -0.044263
0.09234 1.43359 7.87808 -0.054335 0.021589 -0.081109
8.74364 2.25711 15.42404 -0.076071 -0.015181 0.017754
0.45069 5.09392 2.57366 -0.005843 0.002358 -0.007807
0.64666 5.15975 10.10701 -0.235370 0.169013 -0.448584
2.96019 7.25541 6.28748 -0.018151 0.071471 -0.054146
3.62779 6.70620 13.13217 -0.020144 0.043537 -0.031398
1.57142 7.45479 2.50207 0.005660 -0.015832 -0.020165
1.35941 7.60751 9.65855 -0.014902 0.101616 0.020983
4.06550 9.69238 6.28906 0.021771 -0.053616 -0.025777
3.64443 9.20956 13.85879 0.000653 -0.133022 0.018142
4.59993 7.91068 4.35144 0.036067 0.002938 -0.021576
4.24174 8.50351 11.33393 0.334588 0.208455 -0.425209
2.23129 9.13437 4.50555 -0.043246 0.022996 -0.021509
1.76995 8.45489 12.17841 0.106822 0.011523 0.061639
2.65578 5.64968 8.40041 0.067130 0.025408 -0.106231
0.23574 6.28246 7.66394 -0.026654 0.060574 -0.108408
8.99994 5.27817 15.90316 0.035333 -0.022403 -0.051561
5.39286 9.64919 2.45196 0.008575 -0.012375 -0.025040
5.56414 0.80571 10.34677 0.093612 -0.033948 0.195864
7.92117 1.92295 6.01240 -0.028901 0.046574 -0.006606
7.60934 1.96399 13.03841 -0.029848 0.020239 -0.003196
6.29447 2.33133 2.54012 -0.012566 0.011834 -0.021621
6.37552 3.18754 9.61375 0.076311 -0.084009 0.138212
8.52188 4.35878 6.64657 -0.007832 -0.110932 -0.081039
8.94567 4.18760 13.73139 -0.078381 -0.021100 -0.071136
9.45771 3.23266 4.35854 0.078096 -0.023814 -0.046399
9.17844 3.20512 11.41567 1.069139 -0.338188 -1.761380
6.93539 3.97313 4.56129 -0.069441 0.017090 -0.033309
6.84036 4.26384 12.05404 -0.021997 -0.005800 -0.052294
7.34988 0.97375 8.43341 -0.068226 0.020050 0.028821
6.47407 1.05911 15.30956 0.020519 -0.031446 -0.017155
4.90850 1.83569 7.92020 0.041606 0.007816 0.033423
3.81238 1.48137 15.52690 -0.045691 -0.019581 -0.042014
5.35614 4.78866 2.48025 -0.007543 0.012534 -0.047246
5.68422 5.66589 10.26642 -0.189894 0.081662 -0.389218
8.00619 6.80270 5.89388 -0.031121 0.058102 -0.043766
8.04000 7.00901 13.76625 0.035142 -0.013517 -0.113520
6.33458 7.19421 2.52223 0.007473 0.004462 -0.023680
6.27448 8.11851 9.63065 -0.006392 0.096544 -0.106938
8.62408 9.22829 6.60010 0.009550 -0.052649 -0.030395
8.56489 9.54033 13.94128 0.065931 -0.026366 -0.055937
9.55504 8.15649 4.28762 0.083187 -0.021436 -0.032589
9.08290 8.09782 11.38952 -1.031122 0.270527 2.108586
7.03777 8.88650 4.49301 -0.084550 0.045766 -0.052139
6.70997 8.84467 12.16935 -0.097621 0.007806 -0.124435
7.51958 6.08489 8.43223 0.001679 -0.014488 -0.058996
6.47045 5.72815 15.56232 -0.115141 0.079685 -0.113357
5.02470 6.66391 7.83341 -0.027668 0.017701 -0.098344
3.95134 5.91466 15.76585 -0.219677 0.134325 -0.047948
5.36734 3.41058 16.34978 -0.096627 -0.062123 -0.113111
5.26653 2.70216 13.71381 0.020919 0.020884 -0.030635
8.15442 7.65716 16.39522 -0.014184 -0.027894 -0.024088
1.17022 3.59668 15.76033 -0.032730 0.013528 -0.008671
1.56423 6.33311 14.63949 0.018589 0.000368 -0.024573
7.02507 4.53979 17.91113 0.158189 -0.035085 -0.033461
4.77276 5.67614 17.93388 -0.044550 0.022897 -0.030846
0.96103 1.11568 2.52083 0.001664 -0.017532 -0.005211
1.90207 2.92574 1.70741 0.005614 -0.016500 0.010703
0.89076 5.98822 2.57460 0.006690 0.001431 0.001041
2.00258 7.70348 1.66802 -0.001213 -0.010417 0.025846
5.72800 0.84158 2.53904 0.005060 -0.012405 -0.019952
6.67070 2.59686 1.68494 0.003807 -0.011156 0.011898
5.73064 5.71084 2.54542 0.014282 0.012946 0.000720
6.72419 7.44694 1.66909 0.009035 -0.016650 0.021313
5.95535 2.24414 13.17967 -0.026776 0.058621 0.025760
0.78427 0.15414 14.50023 -0.014554 0.018441 0.022517
7.51774 8.39002 16.32568 0.074240 0.015103 0.052260
1.43588 2.65391 15.78904 0.040670 0.011846 0.009703
1.09363 5.99725 15.42544 -0.064907 0.009773 0.000993
7.78634 5.14129 17.94406 0.056550 -0.029450 -0.040704
5.14822 5.68234 18.83162 0.107782 -0.127299 -0.121920
3.62193 6.37739 16.56086 0.021075 -0.071115 -0.161675
-----------------------------------------------------------------------------------
total drift: 0.000917 -0.018838 0.052306
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4440603141 eV
energy without entropy= -846.4567567458 energy(sigma->0) = -846.44829246
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.624 0.999 0.532 2.156
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.476 2.014
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.991 0.505 2.126
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.125
13 0.619 0.974 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 2.128
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 0.937 0.462 2.018
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.980 0.518 2.116
28 0.597 0.882 0.424 1.903
29 0.623 0.955 0.474 2.051
30 0.623 0.969 0.491 2.083
31 0.609 0.919 0.452 1.979
32 1.239 2.973 0.009 4.221
33 1.232 2.999 0.005 4.237
34 1.235 2.987 0.006 4.227
35 1.236 2.981 0.006 4.223
36 1.238 2.973 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.233
39 1.238 3.004 0.006 4.247
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
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 1.236 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 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.952 0.006 4.198
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 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
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 3.005 0.005 4.242
76 1.240 2.953 0.006 4.199
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 2.964 0.004 4.197
83 1.238 2.972 0.010 4.220
84 1.234 2.999 0.006 4.238
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 4.195
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.238 2.977 0.006 4.221
93 1.231 3.007 0.005 4.242
94 1.240 2.980 0.009 4.229
95 1.227 3.000 0.004 4.232
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 1.243 2.946 0.010 4.200
101 1.246 2.944 0.011 4.201
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 0.148 0.006 0.000 0.154
--------------------------------------------------
tot 108.12 239.29 16.09 363.50
total amount of memory used by VASP MPI-rank0 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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): 1079.477
User time (sec): 852.566
System time (sec): 226.911
Elapsed time (sec): 1080.223
Maximum memory used (kb): 953636.
Average memory used (kb): N/A
Minor page faults: 344502
Major page faults: 0
Voluntary context switches: 29656