iterations/neb0_image07_iter69_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 21:57:31
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 0.090 0.609- 55 1.63 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 0.347 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 99 1.63 51 1.63 94 1.63
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- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.125 0.618- 66 1.65 47 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 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 1.64 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 0.836 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.538 0.227 0.653- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.596 0.505 0.719- 95 1.64 92 1.66 100 1.66 101 1.67
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 0.187 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 0.560- 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 1.63 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.868 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 1.65
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 0.514- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.664 0.108 0.654- 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 0.587- 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 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.663 0.589 0.664- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.606 0.673- 117 0.98 10 1.63
95 0.551 0.350 0.698- 30 1.61 31 1.64
96 0.540 0.278 0.585- 110 0.98 30 1.66
97 0.838 0.786 0.700- 112 0.97 24 1.64
98 0.120 0.370 0.673- 113 0.98 29 1.62
99 0.161 0.650 0.625- 114 0.98 10 1.63
100 0.722 0.466 0.764- 115 0.97 31 1.66
101 0.490 0.582 0.766- 116 0.97 31 1.67
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.611 0.231 0.563- 96 0.98
111 0.080 0.016 0.619- 45 0.98
112 0.772 0.861 0.697- 97 0.97
113 0.148 0.273 0.674- 98 0.98
114 0.112 0.616 0.658- 99 0.98
115 0.800 0.528 0.765- 100 0.97
116 0.529 0.583 0.803- 101 0.97
117 0.371 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
0.302373420 0.089534820 0.609016080
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341449190 0.347420320 0.536680060
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.316604710 0.595041540 0.613584880
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340771360 0.841864850 0.538729470
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.809594160 0.124760700 0.617978490
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833830530 0.353972030 0.536231040
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.812846210 0.660353120 0.654390530
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835772070 0.856543530 0.545629370
0.962973610 0.389080060 0.651051000
0.538421150 0.226547350 0.652766960
0.595679490 0.504634150 0.719270310
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303015670 0.186673140 0.552009310
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.351821200 0.439776950 0.594561320
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193586830 0.406098580 0.513895680
0.262802610 0.072679470 0.356440280
0.149999810 0.072792500 0.637165930
0.009476160 0.147120430 0.336272340
0.897045750 0.231884200 0.658377410
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.371738080 0.688239440 0.560425370
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373901560 0.944698770 0.591669220
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.181831820 0.868047370 0.519932320
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.924207170 0.541789960 0.678754190
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.780592410 0.201731620 0.556620360
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917779750 0.429912870 0.586131180
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702077730 0.437582690 0.514481540
0.754273190 0.099930330 0.359976310
0.664474380 0.108415040 0.653581500
0.503729170 0.188385610 0.338070050
0.390506310 0.152230890 0.662749390
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825253670 0.719316410 0.587481700
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.878621680 0.979138570 0.595125400
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688211230 0.907676080 0.519287810
0.771688900 0.624455430 0.359925960
0.663444000 0.588546730 0.664345700
0.515654500 0.683876040 0.334365410
0.404974230 0.606474170 0.672591080
0.550731400 0.350443920 0.697929060
0.540115960 0.277823620 0.585272180
0.837550880 0.786243770 0.699876830
0.119997290 0.369542490 0.672738200
0.160956940 0.649952650 0.624943740
0.721764390 0.466257130 0.764435930
0.489674030 0.581579460 0.765514090
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
0.610960710 0.230643220 0.562653790
0.080119880 0.015815960 0.618983370
0.772216180 0.861468930 0.697164210
0.147506120 0.272820750 0.673969560
0.112259800 0.615502990 0.658413880
0.799635500 0.527836040 0.765497060
0.529095150 0.582645500 0.803469030
0.371356800 0.653847700 0.706564920
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
0.30237342 0.08953482 0.60901608
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34144919 0.34742032 0.53668006
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31660471 0.59504154 0.61358488
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34077136 0.84186485 0.53872947
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80959416 0.12476070 0.61797849
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83383053 0.35397203 0.53623104
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81284621 0.66035312 0.65439053
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83577207 0.85654353 0.54562937
0.96297361 0.38908006 0.65105100
0.53842115 0.22654735 0.65276696
0.59567949 0.50463415 0.71927031
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30301567 0.18667314 0.55200931
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35182120 0.43977695 0.59456132
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19358683 0.40609858 0.51389568
0.26280261 0.07267947 0.35644028
0.14999981 0.07279250 0.63716593
0.00947616 0.14712043 0.33627234
0.89704575 0.23188420 0.65837741
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37173808 0.68823944 0.56042537
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37390156 0.94469877 0.59166922
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18183182 0.86804737 0.51993232
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92420717 0.54178996 0.67875419
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78059241 0.20173162 0.55662036
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91777975 0.42991287 0.58613118
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70207773 0.43758269 0.51448154
0.75427319 0.09993033 0.35997631
0.66447438 0.10841504 0.65358150
0.50372917 0.18838561 0.33807005
0.39050631 0.15223089 0.66274939
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82525367 0.71931641 0.58748170
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87862168 0.97913857 0.59512540
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68821123 0.90767608 0.51928781
0.77168890 0.62445543 0.35992596
0.66344400 0.58854673 0.66434570
0.51565450 0.68387604 0.33436541
0.40497423 0.60647417 0.67259108
0.55073140 0.35044392 0.69792906
0.54011596 0.27782362 0.58527218
0.83755088 0.78624377 0.69987683
0.11999729 0.36954249 0.67273820
0.16095694 0.64995265 0.62494374
0.72176439 0.46625713 0.76443593
0.48967403 0.58157946 0.76551409
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
0.61096071 0.23064322 0.56265379
0.08011988 0.01581596 0.61898337
0.77221618 0.86146893 0.69716421
0.14750612 0.27282075 0.67396956
0.11225980 0.61550299 0.65841388
0.79963550 0.52783604 0.76549706
0.52909515 0.58264550 0.80346903
0.37135680 0.65384770 0.70656492
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94642336 0.87245594 14.26783384
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.32719017 3.38537477 12.57316871
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.08509761 5.79827518 14.37487022
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32058518 8.20340050 12.62118163
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88894457 1.21570818 14.47780231
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12511151 3.44921673 12.56264921
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92063358 6.43469211 15.33085193
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14403050 8.34643425 12.78283028
9.38352301 3.79132061 15.25261449
5.24654798 2.20754987 15.29281545
5.80449157 4.91731664 16.85083466
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95268165 1.81900281 12.93229747
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.42825836 4.28532733 13.92919235
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88637202 3.95715452 12.03938354
2.56083273 0.70821201 8.35056882
1.46164615 0.70931341 14.92731951
0.09233874 1.43358855 7.87808077
8.74110084 2.25955385 15.42425528
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.62233481 6.70642534 13.12946623
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64341645 9.20544712 13.86143715
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77182744 8.45853135 12.18080801
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.00577041 5.27937474 15.90163596
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.60634223 1.96573746 13.04032368
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94313957 4.18920858 13.73169372
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84127007 4.26394576 12.05310889
7.34987933 0.97375311 8.43340980
6.47485099 1.05643084 15.31189824
4.90849823 1.83568967 7.92019695
3.80521845 1.48338651 15.52668063
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04153584 7.00924928 13.76333327
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.56157081 9.54103955 13.94240743
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70615045 8.84468618 12.16570864
7.51958358 6.08489354 8.43223021
6.46481064 5.73498767 15.56407847
5.02470246 6.66390697 7.83340583
3.94619849 5.90967838 15.75724859
5.36650300 3.41483770 16.35085868
5.26306275 2.70720226 13.71156935
8.16136379 7.66141089 16.39649041
1.16929199 3.60094028 15.76069527
1.56841593 6.33334661 14.64098196
7.03310318 4.54335868 17.90896035
4.77154044 5.66709636 17.93421914
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
5.95339667 2.24746134 13.18167294
0.78071375 0.15411578 14.50134432
7.52472157 8.39442892 16.33294002
1.43734684 2.65845269 15.78954318
1.09389541 5.99765810 15.42510969
7.79190420 5.14340328 17.93382016
5.15567245 5.67748420 18.82341532
3.61861949 6.37130122 16.55317684
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4238111E+04 (-0.2386376E+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 = 46042.32846013
-Hartree energ DENC = -76148.14335242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09224347
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01787651
eigenvalues EBANDS = -1929.20800300
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.11138807 eV
energy without entropy = 4238.12926457 energy(sigma->0) = 4238.11734690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4667125E+04 (-0.4569047E+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 = 46042.32846013
-Hartree energ DENC = -76148.14335242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09224347
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01496693
eigenvalues EBANDS = -6596.36623981
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.01400530 eV
energy without entropy = -429.02897223 energy(sigma->0) = -429.01899428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138074E+03 (-0.5116177E+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 = 46042.32846013
-Hartree energ DENC = -76148.14335242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09224347
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16297088
eigenvalues EBANDS = -7110.32167973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.82144128 eV
energy without entropy = -942.98441216 energy(sigma->0) = -942.87576491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222497E+02 (-0.1217970E+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 = 46042.32846013
-Hartree energ DENC = -76148.14335242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09224347
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17060643
eigenvalues EBANDS = -7122.55428356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.04640955 eV
energy without entropy = -955.21701599 energy(sigma->0) = -955.10327837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4008577E+00 (-0.4003135E+00)
number of electron 560.0000195 magnetization
augmentation part 51.8927509 magnetization
Broyden mixing:
rms(total) = 0.81248E+01 rms(broyden)= 0.81192E+01
rms(prec ) = 0.84376E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -76148.14335242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09224347
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16952347
eigenvalues EBANDS = -7122.95405832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.44726728 eV
energy without entropy = -955.61679075 energy(sigma->0) = -955.50377510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1078981E+03 (-0.4710104E+02)
number of electron 560.0000168 magnetization
augmentation part 42.2573166 magnetization
Broyden mixing:
rms(total) = 0.37626E+01 rms(broyden)= 0.37602E+01
rms(prec ) = 0.37967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1319
1.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -77477.07841816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.91871401
PAW double counting = 45882.53840216 -45485.90831532
entropy T*S EENTRO = 0.07612918
eigenvalues EBANDS = -5746.14127994
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.54913696 eV
energy without entropy = -847.62526613 energy(sigma->0) = -847.57451335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.7100024E+00 (-0.1498537E+01)
number of electron 560.0000168 magnetization
augmentation part 41.5737140 magnetization
Broyden mixing:
rms(total) = 0.14874E+01 rms(broyden)= 0.14871E+01
rms(prec ) = 0.15173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
1.2530 1.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -77693.65450398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.07291062
PAW double counting = 65422.03344095 -65025.08823657
entropy T*S EENTRO = 0.11080495
eigenvalues EBANDS = -5540.35918165
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83913456 eV
energy without entropy = -846.94993951 energy(sigma->0) = -846.87606955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.2539266E+00 (-0.3042666E+00)
number of electron 560.0000170 magnetization
augmentation part 41.7890257 magnetization
Broyden mixing:
rms(total) = 0.60768E+00 rms(broyden)= 0.60757E+00
rms(prec ) = 0.62694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
1.0660 1.0660 2.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -77805.22395978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.18272136
PAW double counting = 75975.65039976 -75578.72969864
entropy T*S EENTRO = 0.01162791
eigenvalues EBANDS = -5432.52192974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58520799 eV
energy without entropy = -846.59683591 energy(sigma->0) = -846.58908397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.1254639E+00 (-0.7968947E-01)
number of electron 560.0000169 magnetization
augmentation part 41.7184673 magnetization
Broyden mixing:
rms(total) = 0.15053E+00 rms(broyden)= 0.15040E+00
rms(prec ) = 0.16600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4230
2.4853 1.1690 1.1367 0.9009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -77911.32604396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.92042703
PAW double counting = 82292.23805383 -81895.83356769
entropy T*S EENTRO = 0.03738899
eigenvalues EBANDS = -5330.54163342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45974410 eV
energy without entropy = -846.49713309 energy(sigma->0) = -846.47220709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) :-0.3568703E-02 (-0.2304210E-01)
number of electron 560.0000165 magnetization
augmentation part 41.6779575 magnetization
Broyden mixing:
rms(total) = 0.16738E+00 rms(broyden)= 0.16668E+00
rms(prec ) = 0.18700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2134
2.5058 1.2248 1.0947 0.7908 0.4507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -77958.53139866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35063066
PAW double counting = 83177.51910775 -82781.16377042
entropy T*S EENTRO = 0.09182794
eigenvalues EBANDS = -5284.77534118
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46331280 eV
energy without entropy = -846.55514074 energy(sigma->0) = -846.49392211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.4604744E-01 (-0.3759218E-02)
number of electron 560.0000167 magnetization
augmentation part 41.6777666 magnetization
Broyden mixing:
rms(total) = 0.10933E+00 rms(broyden)= 0.10861E+00
rms(prec ) = 0.13114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1272
2.5094 1.3726 1.0520 0.7785 0.7785 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -77959.79714855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42615400
PAW double counting = 83112.49623034 -82716.12061575
entropy T*S EENTRO = 0.11751179
eigenvalues EBANDS = -5283.58502830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41726536 eV
energy without entropy = -846.53477714 energy(sigma->0) = -846.45643595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.8976572E-02 (-0.6133740E-02)
number of electron 560.0000168 magnetization
augmentation part 41.6797296 magnetization
Broyden mixing:
rms(total) = 0.11436E+00 rms(broyden)= 0.11376E+00
rms(prec ) = 0.12765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0567
2.5538 1.3582 1.0755 0.9076 0.9076 0.3955 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -77966.59368298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48916018
PAW double counting = 82963.40726615 -82567.00054519
entropy T*S EENTRO = 0.13148973
eigenvalues EBANDS = -5276.88760780
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40828879 eV
energy without entropy = -846.53977851 energy(sigma->0) = -846.45211869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) : 0.6788748E-02 (-0.6717921E-02)
number of electron 560.0000167 magnetization
augmentation part 41.6803337 magnetization
Broyden mixing:
rms(total) = 0.77740E-01 rms(broyden)= 0.77136E-01
rms(prec ) = 0.96669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0846
2.5635 1.6585 1.0336 1.0336 1.0477 0.7381 0.4233 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -77977.17423123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61345789
PAW double counting = 82874.48057425 -82478.04172259
entropy T*S EENTRO = 0.13279642
eigenvalues EBANDS = -5266.45800590
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40150004 eV
energy without entropy = -846.53429646 energy(sigma->0) = -846.44576551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1193335E-01 (-0.2405302E-02)
number of electron 560.0000167 magnetization
augmentation part 41.6813090 magnetization
Broyden mixing:
rms(total) = 0.41904E-01 rms(broyden)= 0.41421E-01
rms(prec ) = 0.50746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0769
2.5892 1.7397 1.0549 1.0685 1.0685 0.7919 0.7919 0.4113 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -77993.09916029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74010977
PAW double counting = 82606.87205194 -82210.37739465
entropy T*S EENTRO = 0.14149786
eigenvalues EBANDS = -5250.71230243
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38956669 eV
energy without entropy = -846.53106455 energy(sigma->0) = -846.43673264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.7596844E-03 (-0.3073783E-02)
number of electron 560.0000168 magnetization
augmentation part 41.6775291 magnetization
Broyden mixing:
rms(total) = 0.34693E-01 rms(broyden)= 0.34505E-01
rms(prec ) = 0.43696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0861
2.5438 2.4723 1.0481 1.0481 0.9280 0.9280 0.7229 0.5215 0.4725 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -78001.37976130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80182156
PAW double counting = 82526.38722405 -82129.86976188
entropy T*S EENTRO = 0.14106535
eigenvalues EBANDS = -5242.51502591
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38880701 eV
energy without entropy = -846.52987236 energy(sigma->0) = -846.43582879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1591171E-03 (-0.1435433E-02)
number of electron 560.0000168 magnetization
augmentation part 41.6781876 magnetization
Broyden mixing:
rms(total) = 0.49752E-01 rms(broyden)= 0.49526E-01
rms(prec ) = 0.60612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0714
2.6055 2.2678 1.1222 1.1222 1.0054 1.0054 0.8262 0.6191 0.6191 0.4168
0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -78013.81371913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86038673
PAW double counting = 82358.64361977 -81962.08469496
entropy T*S EENTRO = 0.14660020
eigenvalues EBANDS = -5230.18647161
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38864789 eV
energy without entropy = -846.53524809 energy(sigma->0) = -846.43751462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.1882152E-02 (-0.5716376E-03)
number of electron 560.0000167 magnetization
augmentation part 41.6787751 magnetization
Broyden mixing:
rms(total) = 0.23622E-01 rms(broyden)= 0.23479E-01
rms(prec ) = 0.29429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0930
2.7266 2.4561 1.2618 1.2618 1.0750 1.0750 0.7744 0.7744 0.5642 0.5642
0.4065 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -78018.76981387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87338179
PAW double counting = 82390.88362496 -81994.31995168
entropy T*S EENTRO = 0.14467307
eigenvalues EBANDS = -5225.24431113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38676574 eV
energy without entropy = -846.53143881 energy(sigma->0) = -846.43499009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) :-0.1739394E-02 (-0.3576210E-03)
number of electron 560.0000167 magnetization
augmentation part 41.6789668 magnetization
Broyden mixing:
rms(total) = 0.15543E-01 rms(broyden)= 0.15507E-01
rms(prec ) = 0.20112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
2.8243 2.5150 1.2029 1.2029 1.1249 1.1249 0.8760 0.8760 0.5838 0.5838
0.5228 0.3989 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -78028.33257230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91382036
PAW double counting = 82366.84578933 -81970.26501144
entropy T*S EENTRO = 0.14542931
eigenvalues EBANDS = -5215.74159151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38850513 eV
energy without entropy = -846.53393444 energy(sigma->0) = -846.43698157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) :-0.1395426E-02 (-0.1450313E-03)
number of electron 560.0000167 magnetization
augmentation part 41.6792699 magnetization
Broyden mixing:
rms(total) = 0.80563E-02 rms(broyden)= 0.79947E-02
rms(prec ) = 0.11751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1235
3.1497 2.5992 1.3500 1.3500 1.1852 1.1852 0.9331 0.9331 0.6394 0.6394
0.5936 0.5936 0.4012 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -78033.28005894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93084260
PAW double counting = 82365.27768761 -81968.69301068
entropy T*S EENTRO = 0.14681078
eigenvalues EBANDS = -5210.81780305
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38990056 eV
energy without entropy = -846.53671133 energy(sigma->0) = -846.43883748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3475606E-02 (-0.1178466E-03)
number of electron 560.0000167 magnetization
augmentation part 41.6785478 magnetization
Broyden mixing:
rms(total) = 0.76333E-02 rms(broyden)= 0.75931E-02
rms(prec ) = 0.10551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
3.8629 2.6365 2.1462 0.9962 0.9962 1.1299 1.1299 1.0958 0.8553 0.6311
0.6311 0.6235 0.6235 0.3982 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -78040.79472761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95775488
PAW double counting = 82371.13464459 -81974.54795458
entropy T*S EENTRO = 0.14793837
eigenvalues EBANDS = -5203.33666293
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39337616 eV
energy without entropy = -846.54131453 energy(sigma->0) = -846.44268895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2753282E-02 (-0.1037948E-03)
number of electron 560.0000167 magnetization
augmentation part 41.6781046 magnetization
Broyden mixing:
rms(total) = 0.62497E-02 rms(broyden)= 0.61870E-02
rms(prec ) = 0.77517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2225
4.5032 2.6675 2.3388 1.1373 1.1373 0.9356 0.9356 1.0352 1.0352 0.7469
0.7469 0.6036 0.6036 0.5597 0.3978 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -78046.01459095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96935665
PAW double counting = 82399.42930065 -82002.84460536
entropy T*S EENTRO = 0.14785456
eigenvalues EBANDS = -5198.12907613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39612945 eV
energy without entropy = -846.54398401 energy(sigma->0) = -846.44541430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1410177E-02 (-0.3417118E-04)
number of electron 560.0000167 magnetization
augmentation part 41.6778592 magnetization
Broyden mixing:
rms(total) = 0.72333E-02 rms(broyden)= 0.72241E-02
rms(prec ) = 0.84033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
4.9119 2.6954 2.2409 1.2816 1.2816 0.9109 0.9109 1.1144 0.9263 0.9263
0.9334 0.1762 0.6226 0.6226 0.5572 0.5572 0.3979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -78048.49442412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97641627
PAW double counting = 82410.56609202 -82013.98412026
entropy T*S EENTRO = 0.14804029
eigenvalues EBANDS = -5195.65517494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39753962 eV
energy without entropy = -846.54557991 energy(sigma->0) = -846.44688639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.8799690E-03 (-0.2121863E-04)
number of electron 560.0000167 magnetization
augmentation part 41.6775691 magnetization
Broyden mixing:
rms(total) = 0.20097E-02 rms(broyden)= 0.19441E-02
rms(prec ) = 0.25214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2974
5.8719 2.7497 2.4076 1.6139 1.1963 1.1963 0.9805 0.9805 0.9467 0.9467
0.7632 0.7632 0.1762 0.6273 0.6273 0.3977 0.5543 0.5543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -78049.94527227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97785995
PAW double counting = 82407.50531482 -82010.92511289
entropy T*S EENTRO = 0.14864950
eigenvalues EBANDS = -5194.20548981
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39841959 eV
energy without entropy = -846.54706909 energy(sigma->0) = -846.44796942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.6822026E-03 (-0.4930352E-05)
number of electron 560.0000167 magnetization
augmentation part 41.6776584 magnetization
Broyden mixing:
rms(total) = 0.16026E-02 rms(broyden)= 0.15956E-02
rms(prec ) = 0.19474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
6.4283 2.8478 2.5808 1.4727 1.4727 1.1599 1.1599 0.9900 0.9900 0.8343
0.8343 0.1762 0.6994 0.6994 0.6372 0.6372 0.3978 0.5233 0.5233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -78050.88835095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97728033
PAW double counting = 82411.81261665 -82015.23376163
entropy T*S EENTRO = 0.14860329
eigenvalues EBANDS = -5193.26112061
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39910179 eV
energy without entropy = -846.54770509 energy(sigma->0) = -846.44863622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2311221E-03 (-0.3147351E-05)
number of electron 560.0000167 magnetization
augmentation part 41.6777887 magnetization
Broyden mixing:
rms(total) = 0.17253E-02 rms(broyden)= 0.17189E-02
rms(prec ) = 0.20768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
6.8071 3.0161 2.5689 1.6573 1.6573 1.1296 1.1296 1.0401 1.0401 0.9139
0.9139 0.7858 0.7858 0.1762 0.6357 0.6357 0.5787 0.5787 0.3977 0.5054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -78051.11302923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97616359
PAW double counting = 82415.09877382 -82018.52025512
entropy T*S EENTRO = 0.14842561
eigenvalues EBANDS = -5193.03504270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39933292 eV
energy without entropy = -846.54775852 energy(sigma->0) = -846.44880812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1940491E-03 (-0.1899507E-05)
number of electron 560.0000167 magnetization
augmentation part 41.6777802 magnetization
Broyden mixing:
rms(total) = 0.64989E-03 rms(broyden)= 0.64306E-03
rms(prec ) = 0.81004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
7.3108 3.1486 2.5991 2.1633 1.3391 1.3391 0.9930 0.9930 1.1045 1.1045
0.8020 0.8020 0.9085 0.9085 0.1762 0.6302 0.6302 0.3978 0.5639 0.5639
0.5428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -78051.27354988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97584825
PAW double counting = 82413.24567346 -82016.66717584
entropy T*S EENTRO = 0.14842540
eigenvalues EBANDS = -5192.87437948
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39952697 eV
energy without entropy = -846.54795237 energy(sigma->0) = -846.44900210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9689869E-04 (-0.8347475E-06)
number of electron 560.0000167 magnetization
augmentation part 41.6778038 magnetization
Broyden mixing:
rms(total) = 0.65364E-03 rms(broyden)= 0.64792E-03
rms(prec ) = 0.78502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4202
7.6811 3.6673 2.5978 1.9651 1.9651 1.1128 1.1128 0.9626 0.9626 1.1039
1.0392 0.9529 0.9529 0.8207 0.8207 0.1762 0.6330 0.6330 0.3978 0.6069
0.5403 0.5403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -78051.31289616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97568135
PAW double counting = 82411.85521352 -82015.27641113
entropy T*S EENTRO = 0.14839862
eigenvalues EBANDS = -5192.83524119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39962386 eV
energy without entropy = -846.54802249 energy(sigma->0) = -846.44909007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.5298079E-04 (-0.6323649E-06)
number of electron 560.0000167 magnetization
augmentation part 41.6777851 magnetization
Broyden mixing:
rms(total) = 0.31172E-03 rms(broyden)= 0.30783E-03
rms(prec ) = 0.35844E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
7.7134 3.9026 2.5738 2.4637 1.9168 1.3275 1.3275 0.9870 0.9870 0.9986
0.9986 1.0471 0.9722 0.7973 0.7973 0.1762 0.6371 0.6371 0.6844 0.6844
0.3978 0.5356 0.5356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -78051.30595350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97563553
PAW double counting = 82412.44442753 -82015.86554606
entropy T*S EENTRO = 0.14831776
eigenvalues EBANDS = -5192.84218921
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39967684 eV
energy without entropy = -846.54799461 energy(sigma->0) = -846.44911610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1425967E-04 (-0.3529179E-06)
number of electron 560.0000167 magnetization
augmentation part 41.6777736 magnetization
Broyden mixing:
rms(total) = 0.32099E-03 rms(broyden)= 0.32075E-03
rms(prec ) = 0.34926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
7.6838 3.8981 2.5568 2.4657 1.9737 1.3296 1.3296 0.9845 0.9845 1.0720
1.0085 0.9643 0.9643 0.7966 0.7966 0.1762 0.6384 0.6384 0.6717 0.6717
0.3978 0.5350 0.5350 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -78051.32249671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97603741
PAW double counting = 82411.81168938 -82015.23262174
entropy T*S EENTRO = 0.14830692
eigenvalues EBANDS = -5192.82623749
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39969110 eV
energy without entropy = -846.54799803 energy(sigma->0) = -846.44912675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1008295E-05 (-0.7443152E-07)
number of electron 560.0000167 magnetization
augmentation part 41.6777736 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.32846013
-Hartree energ DENC = -78051.31790082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97602128
PAW double counting = 82411.78893811 -82015.20986807
entropy T*S EENTRO = 0.14830088
eigenvalues EBANDS = -5192.83081460
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39969211 eV
energy without entropy = -846.54799299 energy(sigma->0) = -846.44912574
--------------------------------------------------------------------------------------------------------
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 -90.0963 2 -90.1083 3 -90.1389 4 -89.9218 5 -89.9302
6 -90.1044 7 -90.2390 8 -90.0421 9 -90.0562 10 -89.7075
11 -89.9212 12 -90.2204 13 -90.1010 14 -90.0441 15 -90.2066
16 -90.0751 17 -90.9705 18 -89.9250 19 -90.1538 20 -90.0777
21 -90.2373 22 -89.9885 23 -89.9970 24 -90.5163 25 -89.9263
26 -90.3011 27 -90.0890 28 -91.0922 29 -90.6248 30 -90.4744
31 -90.2895 32 -75.4763 33 -76.0867 34 -75.9842 35 -76.0577
36 -76.4686 37 -75.9492 38 -75.9746 39 -75.5835 40 -75.9885
41 -76.0709 42 -76.0093 43 -75.7080 44 -75.9753 45 -76.2185
46 -75.9581 47 -76.5498 48 -75.4584 49 -75.9191 50 -75.9333
51 -75.9029 52 -76.4552 53 -76.0688 54 -75.9940 55 -76.1099
56 -75.9946 57 -76.0827 58 -76.0045 59 -76.1601 60 -75.9345
61 -75.9144 62 -76.3664 63 -75.4661 64 -76.2450 65 -75.9515
66 -76.6876 67 -76.5006 68 -76.1788 69 -75.9528 70 -76.3739
71 -76.0113 72 -76.1816 73 -76.0035 74 -76.2880 75 -76.0090
76 -76.4914 77 -76.0550 78 -76.1800 79 -75.4628 80 -75.8383
81 -75.9310 82 -76.3061 83 -76.5062 84 -75.9577 85 -75.9846
86 -76.7131 87 -76.0207 88 -76.3194 89 -76.0163 90 -76.2111
91 -75.9376 92 -75.9602 93 -75.9425 94 -76.0882 95 -76.2491
96 -76.2725 97 -76.1766 98 -76.1948 99 -75.7537 100 -75.7407
101 -76.0842 102 -38.9552 103 -40.6978 104 -38.9684 105 -40.6777
106 -38.9378 107 -40.7232 108 -38.9552 109 -40.7311 110 -40.2196
111 -40.2237 112 -40.4561 113 -40.0660 114 -39.8896 115 -40.0950
116 -40.3154 117 -40.0781
E-fermi : -2.3073 XC(G=0): -6.1305 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1835 2.00000
2 -21.6785 2.00000
3 -21.6275 2.00000
4 -21.5180 2.00000
5 -21.4940 2.00000
6 -21.3830 2.00000
7 -21.3662 2.00000
8 -21.3466 2.00000
9 -21.3145 2.00000
10 -21.2787 2.00000
11 -21.2648 2.00000
12 -21.2502 2.00000
13 -21.2052 2.00000
14 -21.1083 2.00000
15 -21.0807 2.00000
16 -20.9653 2.00000
17 -20.9253 2.00000
18 -20.8999 2.00000
19 -20.8551 2.00000
20 -20.8045 2.00000
21 -20.7693 2.00000
22 -20.7628 2.00000
23 -20.7491 2.00000
24 -20.6917 2.00000
25 -20.6011 2.00000
26 -20.5084 2.00000
27 -20.4499 2.00000
28 -20.4152 2.00000
29 -20.3453 2.00000
30 -20.3224 2.00000
31 -20.3096 2.00000
32 -20.2746 2.00000
33 -20.2688 2.00000
34 -20.1958 2.00000
35 -20.1688 2.00000
36 -20.1175 2.00000
37 -20.0944 2.00000
38 -20.0755 2.00000
39 -20.0579 2.00000
40 -20.0534 2.00000
41 -20.0068 2.00000
42 -19.9345 2.00000
43 -19.9097 2.00000
44 -19.8967 2.00000
45 -19.8680 2.00000
46 -19.8400 2.00000
47 -19.8264 2.00000
48 -19.7857 2.00000
49 -19.7645 2.00000
50 -19.7324 2.00000
51 -19.7242 2.00000
52 -19.7063 2.00000
53 -19.6968 2.00000
54 -19.6871 2.00000
55 -19.6655 2.00000
56 -19.6649 2.00000
57 -19.6595 2.00000
58 -19.6409 2.00000
59 -19.6369 2.00000
60 -19.6324 2.00000
61 -19.6294 2.00000
62 -19.6190 2.00000
63 -19.6150 2.00000
64 -19.5954 2.00000
65 -19.5816 2.00000
66 -19.5688 2.00000
67 -19.5601 2.00000
68 -19.5475 2.00000
69 -19.5454 2.00000
70 -19.3924 2.00000
71 -11.5219 2.00000
72 -11.1026 2.00000
73 -11.0054 2.00000
74 -10.7769 2.00000
75 -10.7604 2.00000
76 -10.7060 2.00000
77 -10.6995 2.00000
78 -10.6658 2.00000
79 -10.6217 2.00000
80 -10.5536 2.00000
81 -10.3345 2.00000
82 -9.9663 2.00000
83 -9.9514 2.00000
84 -9.9144 2.00000
85 -9.7720 2.00000
86 -9.7552 2.00000
87 -9.7351 2.00000
88 -9.7229 2.00000
89 -9.6752 2.00000
90 -9.6001 2.00000
91 -9.5568 2.00000
92 -9.2941 2.00000
93 -9.0123 2.00000
94 -8.8987 2.00000
95 -8.8656 2.00000
96 -8.7947 2.00000
97 -8.7514 2.00000
98 -8.7383 2.00000
99 -8.6989 2.00000
100 -8.6180 2.00000
101 -8.5549 2.00000
102 -8.5091 2.00000
103 -8.4448 2.00000
104 -8.3158 2.00000
105 -8.2895 2.00000
106 -8.2452 2.00000
107 -8.1693 2.00000
108 -8.1261 2.00000
109 -8.0215 2.00000
110 -8.0150 2.00000
111 -7.9984 2.00000
112 -7.9874 2.00000
113 -7.8976 2.00000
114 -7.8796 2.00000
115 -7.8702 2.00000
116 -7.8170 2.00000
117 -7.8132 2.00000
118 -7.7988 2.00000
119 -7.7421 2.00000
120 -7.7094 2.00000
121 -7.6837 2.00000
122 -7.6496 2.00000
123 -7.6325 2.00000
124 -7.6006 2.00000
125 -7.5740 2.00000
126 -7.5312 2.00000
127 -7.5102 2.00000
128 -7.4790 2.00000
129 -7.4679 2.00000
130 -7.4489 2.00000
131 -7.3966 2.00000
132 -7.3851 2.00000
133 -7.3369 2.00000
134 -7.3305 2.00000
135 -7.3217 2.00000
136 -7.2271 2.00000
137 -7.1874 2.00000
138 -7.1713 2.00000
139 -6.9898 2.00000
140 -6.9201 2.00000
141 -6.7321 2.00000
142 -6.3409 2.00000
143 -6.0417 2.00000
144 -5.8441 2.00000
145 -5.7384 2.00000
146 -5.6919 2.00000
147 -5.6604 2.00000
148 -5.5748 2.00000
149 -5.5026 2.00000
150 -5.4646 2.00000
151 -5.4235 2.00000
152 -5.3992 2.00000
153 -5.3739 2.00000
154 -5.3423 2.00000
155 -5.3258 2.00000
156 -5.2825 2.00000
157 -5.2714 2.00000
158 -5.2606 2.00000
159 -5.2420 2.00000
160 -5.2286 2.00000
161 -5.1979 2.00000
162 -5.1746 2.00000
163 -5.1381 2.00000
164 -5.1197 2.00000
165 -5.1032 2.00000
166 -5.0949 2.00000
167 -5.0790 2.00000
168 -4.9997 2.00000
169 -4.9871 2.00000
170 -4.9525 2.00000
171 -4.9156 2.00000
172 -4.8959 2.00000
173 -4.8801 2.00000
174 -4.8347 2.00000
175 -4.8212 2.00000
176 -4.8094 2.00000
177 -4.7763 2.00000
178 -4.7515 2.00000
179 -4.7032 2.00000
180 -4.6886 2.00000
181 -4.6629 2.00000
182 -4.6428 2.00000
183 -4.6377 2.00000
184 -4.6061 2.00000
185 -4.5816 2.00000
186 -4.5644 2.00000
187 -4.5475 2.00000
188 -4.5360 2.00000
189 -4.5242 2.00000
190 -4.5119 2.00000
191 -4.4819 2.00000
192 -4.4379 2.00000
193 -4.4273 2.00000
194 -4.4071 2.00000
195 -4.3883 2.00000
196 -4.3765 2.00000
197 -4.3411 2.00000
198 -4.3360 2.00000
199 -4.3199 2.00000
200 -4.2626 2.00000
201 -4.2393 2.00000
202 -4.2093 2.00000
203 -4.1833 2.00000
204 -4.1545 2.00000
205 -4.1332 2.00000
206 -4.1216 2.00000
207 -4.1121 2.00000
208 -4.0740 2.00000
209 -4.0637 2.00000
210 -4.0534 2.00000
211 -4.0359 2.00000
212 -4.0116 2.00000
213 -3.9676 2.00000
214 -3.9360 2.00000
215 -3.8949 2.00000
216 -3.8668 2.00000
217 -3.8615 2.00000
218 -3.8052 2.00000
219 -3.7920 2.00000
220 -3.7668 2.00000
221 -3.7617 2.00000
222 -3.7577 2.00000
223 -3.7419 2.00000
224 -3.6853 2.00000
225 -3.6630 2.00000
226 -3.6379 2.00000
227 -3.6153 2.00000
228 -3.6030 2.00000
229 -3.5910 2.00000
230 -3.5730 2.00000
231 -3.5555 2.00000
232 -3.5413 2.00000
233 -3.5247 2.00000
234 -3.5140 2.00000
235 -3.4678 2.00000
236 -3.4316 2.00000
237 -3.4127 2.00000
238 -3.3943 2.00000
239 -3.3826 2.00000
240 -3.3632 2.00000
241 -3.3592 2.00000
242 -3.3173 2.00000
243 -3.2954 2.00000
244 -3.2771 2.00000
245 -3.2507 2.00000
246 -3.2174 2.00000
247 -3.1800 2.00000
248 -3.1680 2.00000
249 -3.1498 2.00000
250 -3.1468 2.00000
251 -3.1162 2.00000
252 -3.1043 2.00000
253 -3.0796 2.00000
254 -3.0636 2.00000
255 -3.0354 2.00000
256 -3.0014 2.00001
257 -2.9891 2.00002
258 -2.9599 2.00004
259 -2.9565 2.00004
260 -2.9322 2.00009
261 -2.9316 2.00009
262 -2.9018 2.00022
263 -2.8791 2.00040
264 -2.8576 2.00070
265 -2.8401 2.00108
266 -2.8239 2.00159
267 -2.7569 2.00662
268 -2.7358 2.00983
269 -2.7034 2.01702
270 -2.6543 2.03412
271 -2.6448 2.03819
272 -2.5960 2.06018
273 -2.5529 2.07091
274 -2.5472 2.07071
275 -2.5038 2.04644
276 -2.4867 2.02166
277 -2.4620 1.96577
278 -2.4555 1.94680
279 -2.4121 1.76576
280 -2.3963 1.67667
281 2.6634 -0.00000
282 3.1139 0.00000
283 3.6624 0.00000
284 4.0446 0.00000
285 4.3711 0.00000
286 4.3953 0.00000
287 4.4753 0.00000
288 4.5759 0.00000
289 4.6421 0.00000
290 4.8482 0.00000
291 4.9550 0.00000
292 5.0464 0.00000
293 5.1059 0.00000
294 5.2960 0.00000
295 5.3021 0.00000
296 5.3877 0.00000
297 5.4116 0.00000
298 5.4455 0.00000
299 5.5390 0.00000
300 5.5482 0.00000
301 5.5877 0.00000
302 5.7006 0.00000
303 5.7810 0.00000
304 5.8445 0.00000
305 5.8548 0.00000
306 5.9523 0.00000
307 6.0320 0.00000
308 6.0985 0.00000
309 6.1666 0.00000
310 6.2239 0.00000
311 6.2460 0.00000
312 6.2808 0.00000
313 6.3575 0.00000
314 6.3767 0.00000
315 6.4178 0.00000
316 6.4573 0.00000
317 6.4826 0.00000
318 6.5025 0.00000
319 6.5607 0.00000
320 6.5661 0.00000
321 6.6124 0.00000
322 6.6162 0.00000
323 6.6535 0.00000
324 6.6894 0.00000
325 6.7026 0.00000
326 6.7539 0.00000
327 6.7975 0.00000
328 6.8016 0.00000
329 6.8688 0.00000
330 6.8959 0.00000
331 6.9305 0.00000
332 6.9374 0.00000
333 6.9518 0.00000
334 7.0068 0.00000
335 7.0375 0.00000
336 7.0532 0.00000
337 7.0938 0.00000
338 7.1079 0.00000
339 7.1736 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1627 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57491.59903 57438.50228-68887.96152 13.63116 311.77369 -146.92742
Hartree 67594.50095 67212.75752-56755.82556 34.09839 302.25131 -41.89251
E(xc) -2611.14456 -2609.43976 -2610.87462 0.80163 -0.15106 -0.36288
Local ************************117753.39815 -23.35684 -616.23212 146.67264
n-local -803.60223 -795.13928 -779.31980 -8.94402 -0.54683 -3.98196
augment 336.98767 331.32867 328.85442 -0.40620 0.26057 3.09614
Kinetic 10558.16114 10467.03044 10426.81164 -8.23942 3.12307 46.62255
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.7605787 -25.3001860 -41.3200952 7.5846994 0.4786303 3.2265538
in kB -11.3514250 -18.2222474 -29.7604530 5.4628163 0.3447294 2.3238984
external PRESSURE = -19.7780418 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.164E+02 0.212E+03 -.903E+03 -.228E+02 -.234E+03 0.919E+03 0.626E+01 0.224E+02 -.158E+02 0.272E-03 0.622E-03 0.104E-02
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0.486E+02 0.627E+02 -.184E+03 -.629E+02 -.761E+02 0.169E+03 0.133E+02 0.137E+02 0.173E+02 -.112E-02 0.413E-03 0.426E-03
0.119E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 0.542E-03 0.208E-03 0.152E-03
0.237E+02 0.160E+02 -.390E+03 -.336E+02 -.976E+01 0.402E+03 0.100E+02 -.624E+01 -.123E+02 -.994E-04 0.597E-04 0.226E-03
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0.580E+02 -.117E+03 -.646E+03 -.759E+02 0.118E+03 0.626E+03 0.179E+02 -.127E+01 0.196E+02 0.370E-03 -.921E-03 0.255E-02
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-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.936E-04 0.239E-03 -.281E-04
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-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.100E-03 0.338E-03 0.742E-04
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.187E-03 0.145E-03 -.166E-03
-.303E+02 0.428E+02 -.300E+02 0.357E+02 -.463E+02 0.256E+02 -.539E+01 0.354E+01 0.439E+01 0.164E-03 -.815E-04 0.397E-04
0.465E+02 0.544E+02 -.946E+02 -.524E+02 -.590E+02 0.912E+02 0.582E+01 0.465E+01 0.337E+01 -.550E-04 0.750E-04 0.175E-03
0.510E+02 -.745E+02 -.148E+03 -.562E+02 0.809E+02 0.147E+03 0.529E+01 -.633E+01 0.318E+00 0.235E-04 -.173E-03 0.130E-03
-.255E+02 0.754E+02 -.160E+03 0.280E+02 -.831E+02 0.160E+03 -.240E+01 0.775E+01 -.353E+00 -.727E-04 0.866E-04 0.350E-03
0.264E+02 -.355E+01 -.197E+03 -.306E+02 0.906E+00 0.203E+03 0.415E+01 0.267E+01 -.650E+01 -.901E-04 -.845E-04 0.324E-03
-.804E+02 -.497E+02 -.154E+03 0.873E+02 0.548E+02 0.154E+03 -.672E+01 -.505E+01 -.363E+00 -.785E-03 -.702E-03 0.414E-04
-.149E+02 -.169E+02 -.196E+03 0.182E+02 0.170E+02 0.204E+03 -.317E+01 -.181E+00 -.780E+01 0.155E-03 -.309E-03 -.374E-03
0.482E+02 -.677E+02 -.202E+03 -.507E+02 0.714E+02 0.209E+03 0.252E+01 -.378E+01 -.687E+01 0.233E-03 -.242E-03 0.244E-03
-----------------------------------------------------------------------------------------------
-.947E+02 -.788E+02 0.544E+02 0.124E-11 0.995E-13 0.176E-11 0.947E+02 0.788E+02 -.544E+02 0.300E-02 -.470E-02 0.316E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.036680 0.025515 0.036115
3.59852 1.21201 7.19910 -0.051109 -0.050183 0.034480
2.94642 0.87246 14.26783 -0.009711 -0.158373 0.163423
0.93550 3.87752 3.50982 -0.012392 -0.009842 0.090707
0.86725 3.72603 10.84013 -0.297680 0.313926 -0.757656
3.38170 3.61775 5.35951 0.018299 0.014026 0.086427
3.32719 3.38537 12.57317 0.201901 0.257665 -0.049058
1.21249 6.15458 8.95201 -0.037107 -0.166899 0.115486
3.65594 6.08705 7.18763 0.039270 0.031701 0.123783
3.08510 5.79828 14.37487 -0.004290 -0.113568 -0.114629
1.06302 8.73520 3.43736 0.021905 -0.009038 0.095595
0.81718 8.54004 10.86348 0.215437 -0.020900 -0.038851
3.46113 8.49872 5.35635 -0.000174 -0.050827 0.112576
3.32059 8.20340 12.62118 -0.020098 0.000865 -0.114795
6.04509 1.69179 9.06343 0.056207 -0.081232 -0.199137
8.42924 0.96791 7.22369 0.055203 -0.001963 0.014037
7.88894 1.21571 14.47780 -0.125816 -0.014351 -0.104068
5.77098 3.59982 3.48316 0.009717 0.021182 0.079024
5.80366 4.14238 10.80307 -0.188748 0.892308 -0.246450
8.20936 3.39079 5.37960 0.031400 -0.007492 0.103038
8.12511 3.44922 12.56265 -0.084928 -0.006931 -0.060577
6.11699 6.61877 9.02632 -0.070131 -0.059366 0.151510
8.49158 5.89577 7.15046 -0.027155 0.037045 0.106541
7.92063 6.43469 15.33085 0.061247 0.009750 -0.257068
5.84218 8.47711 3.46119 -0.003884 0.010248 0.087838
5.70641 9.01642 10.85556 0.337805 -0.675539 0.468220
8.30775 8.28976 5.30811 0.002178 -0.014576 0.125705
8.14403 8.34643 12.78283 -0.177539 -0.075780 -0.049300
9.38352 3.79132 15.25261 0.029209 0.120509 -0.131993
5.24655 2.20755 15.29282 0.016056 -0.126795 -0.105917
5.80449 4.91732 16.85083 -0.057566 -0.013686 -0.182677
0.65333 0.17188 2.42458 -0.011292 -0.011510 -0.034446
0.74994 0.30361 10.27605 -0.118518 0.028056 -0.114102
2.89341 2.36961 6.29161 -0.005979 0.043191 -0.025564
2.95268 1.81900 12.93230 -0.006534 -0.006212 -0.080161
1.46045 2.64167 2.52413 0.008319 0.008046 -0.042847
1.47769 2.71859 9.72552 -0.029942 -0.105794 -0.065623
4.03057 4.79419 6.27937 0.005977 -0.116383 -0.067346
3.42826 4.28533 13.92919 -0.031314 -0.027338 -0.000525
4.48867 3.03385 4.31613 0.059944 -0.021654 -0.054939
4.32554 3.67707 11.26406 -0.539232 -0.728630 1.282135
2.12600 4.26732 4.55778 -0.078138 0.019746 -0.058771
1.88637 3.95715 12.03938 0.016307 -0.035854 0.052829
2.56083 0.70821 8.35057 0.034305 -0.000008 -0.027342
1.46165 0.70931 14.92732 0.021863 0.027868 -0.048683
0.09234 1.43359 7.87808 -0.018574 0.028651 -0.045143
8.74110 2.25955 15.42426 -0.013302 0.030957 0.097083
0.45069 5.09392 2.57366 0.005593 -0.002256 -0.019795
0.64666 5.15975 10.10701 -0.244470 0.133499 -0.360471
2.96019 7.25541 6.28748 -0.027993 0.086756 -0.075768
3.62233 6.70643 13.12947 0.024103 -0.061809 0.022560
1.57142 7.45479 2.50207 0.002265 -0.012430 -0.034358
1.35941 7.60751 9.65855 -0.023723 0.097433 0.076018
4.06550 9.69238 6.28906 0.015596 -0.065639 -0.048260
3.64342 9.20545 13.86144 -0.011058 0.054205 0.076314
4.59993 7.91068 4.35144 0.062925 0.008671 -0.051100
4.24174 8.50351 11.33393 0.300505 0.214334 -0.391607
2.23129 9.13437 4.50555 -0.074205 0.022821 -0.060459
1.77183 8.45853 12.18081 0.011469 0.021512 -0.002671
2.65578 5.64968 8.40041 0.014762 0.020902 -0.056119
0.23574 6.28246 7.66394 0.010095 0.049086 -0.060501
9.00577 5.27937 15.90164 -0.110967 0.064351 0.033376
5.39286 9.64919 2.45196 0.026517 -0.017760 -0.029442
5.56414 0.80571 10.34677 0.075408 -0.032111 0.234665
7.92117 1.92295 6.01240 -0.023073 0.067754 -0.032846
7.60634 1.96574 13.04032 0.023005 0.036790 0.055043
6.29447 2.33133 2.54012 -0.007991 -0.005687 -0.033057
6.37552 3.18754 9.61375 0.069633 -0.062132 0.188087
8.52188 4.35878 6.64657 -0.004624 -0.109543 -0.091436
8.94314 4.18921 13.73169 0.012407 0.002359 0.080917
9.45771 3.23266 4.35854 0.092440 -0.015551 -0.079143
9.17844 3.20512 11.41567 1.085216 -0.330429 -1.705521
6.93539 3.97313 4.56129 -0.068080 0.020629 -0.053397
6.84127 4.26395 12.05311 0.011188 -0.017374 0.003288
7.34988 0.97375 8.43341 -0.084919 0.026966 0.053077
6.47485 1.05643 15.31190 -0.095248 0.093893 -0.010162
4.90850 1.83569 7.92020 0.032885 0.014412 0.044972
3.80522 1.48339 15.52668 0.081262 0.054530 -0.029702
5.35614 4.78866 2.48025 0.013437 0.010659 -0.047480
5.68422 5.66589 10.26642 -0.199821 0.034605 -0.338761
8.00619 6.80270 5.89388 -0.014545 0.079283 -0.073984
8.04154 7.00925 13.76333 0.030368 0.010568 0.054891
6.33458 7.19421 2.52223 0.012295 0.003396 -0.030886
6.27448 8.11851 9.63065 -0.019722 0.112592 -0.073727
8.62408 9.22829 6.60010 0.006953 -0.074204 -0.063277
8.56157 9.54104 13.94241 0.131326 0.029675 0.002201
9.55504 8.15649 4.28762 0.093493 -0.005539 -0.074673
9.08290 8.09782 11.38952 -1.012192 0.295816 2.127569
7.03777 8.88650 4.49301 -0.084688 0.050651 -0.078022
6.70615 8.84469 12.16571 0.154426 -0.021611 0.094552
7.51958 6.08489 8.43223 0.018389 -0.018980 -0.047216
6.46481 5.73499 15.56408 0.037509 0.045884 0.113180
5.02470 6.66391 7.83341 -0.043183 0.012356 -0.095524
3.94620 5.90968 15.75725 -0.044967 0.190018 0.308642
5.36650 3.41484 16.35086 -0.012219 -0.050063 -0.039827
5.26306 2.70720 13.71157 -0.014177 -0.058217 0.101924
8.16136 7.66141 16.39649 -0.006779 0.001637 0.059346
1.16929 3.60094 15.76070 0.018562 -0.062913 0.021678
1.56842 6.33335 14.64098 -0.117035 0.027072 0.019357
7.03310 4.54336 17.90896 0.238084 -0.137306 0.172754
4.77154 5.66710 17.93422 0.007601 -0.002224 -0.132420
0.96103 1.11568 2.52083 -0.000152 -0.002260 0.005517
1.90207 2.92574 1.70741 0.007035 -0.011947 0.018254
0.89076 5.98822 2.57460 -0.000042 -0.007201 0.010619
2.00258 7.70348 1.66802 0.001200 -0.009994 0.034012
5.72800 0.84158 2.53904 0.001528 -0.012362 -0.012240
6.67070 2.59686 1.68494 0.001564 -0.005946 0.022963
5.73064 5.71084 2.54542 0.005790 -0.005916 0.008085
6.72419 7.44694 1.66909 0.008115 -0.013404 0.030211
5.95340 2.24746 13.18167 0.018807 0.040458 -0.009012
0.78071 0.15412 14.50134 -0.028829 -0.017559 -0.013531
7.52472 8.39443 16.33294 0.063535 0.025732 0.044396
1.43735 2.65845 15.78954 0.044895 0.034824 0.010798
1.09390 5.99766 15.42511 -0.023664 0.025743 -0.045193
7.79190 5.14340 17.93382 0.215903 0.055997 -0.019825
5.15567 5.67748 18.82342 0.109785 -0.081163 0.156131
3.61862 6.37130 16.55318 0.015774 -0.056872 -0.212867
-----------------------------------------------------------------------------------
total drift: 0.002911 -0.020542 0.035612
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3996921126 eV
energy without entropy= -846.5479929886 energy(sigma->0) = -846.44912574
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.985 0.501 2.116
4 0.627 0.982 0.504 2.113
5 0.625 1.000 0.533 2.158
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.477 2.016
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.995 0.510 2.137
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.528 2.155
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.474 2.042
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.520 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.133
23 0.621 0.989 0.524 2.133
24 0.618 0.933 0.458 2.008
25 0.629 0.983 0.501 2.112
26 0.616 0.968 0.504 2.088
27 0.617 0.981 0.519 2.116
28 0.597 0.880 0.421 1.898
29 0.623 0.956 0.475 2.054
30 0.622 0.962 0.484 2.068
31 0.610 0.923 0.455 1.988
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.977 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.005 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.239 3.006 0.006 4.251
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.240
47 1.236 2.964 0.006 4.206
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.994 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.985 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.953 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.987 0.007 4.237
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.950 0.006 4.196
77 1.231 3.006 0.005 4.242
78 1.243 2.971 0.007 4.221
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.960 0.004 4.193
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.949 0.005 4.187
87 1.229 3.008 0.004 4.242
88 1.238 2.951 0.005 4.195
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.244
92 1.239 2.971 0.006 4.217
93 1.230 3.008 0.005 4.243
94 1.240 2.986 0.010 4.235
95 1.227 2.999 0.004 4.231
96 1.246 2.976 0.011 4.233
97 1.244 2.952 0.011 4.207
98 1.246 2.956 0.011 4.214
99 1.243 2.964 0.011 4.218
100 1.245 2.953 0.011 4.209
101 1.248 2.947 0.011 4.206
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 0.161
116 0.155 0.006 0.000 0.162
117 0.148 0.006 0.000 0.155
--------------------------------------------------
tot 108.13 239.29 16.09 363.50
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1087.779
User time (sec): 877.613
System time (sec): 210.166
Elapsed time (sec): 1088.061
Maximum memory used (kb): 949716.
Average memory used (kb): N/A
Minor page faults: 346641
Major page faults: 0
Voluntary context switches: 25112