iterations/neb0_image07_iter32_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 06:13:20
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 0.305 0.090 0.609- 55 1.62 45 1.64 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 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.350 0.537- 39 1.64 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 0.320 0.597 0.616- 94 1.62 39 1.63 99 1.64 51 1.64
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.842 0.539- 57 1.61 51 1.62 55 1.62 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 0.811 0.123 0.617- 66 1.65 47 1.65 76 1.65 86 1.67
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 1.57 70 1.60 74 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.810 0.656 0.653- 92 1.62 97 1.63 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 0.837 0.855 0.546- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.225 0.653- 95 1.60 78 1.62 96 1.65 76 1.68
31 0.593 0.505 0.719- 95 1.65 92 1.66 100 1.67 101 1.70
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.304 0.189 0.553- 3 1.64 7 1.65
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 0.356 0.441 0.596- 10 1.63 7 1.64
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.195 0.407 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.64
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.377 0.690 0.562- 14 1.62 10 1.64
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 14 1.62 3 1.62
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.865 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 0.923 0.541 0.678- 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 0.783 0.201 0.556- 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 0.429 0.586- 21 1.60 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.61 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.104 0.652- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.150 0.663- 30 1.62 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 0.828 0.717 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 0.885 0.979 0.594- 17 1.67 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 1.69
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.585 0.663- 24 1.62 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.612 0.675- 117 1.00 10 1.62
95 0.549 0.350 0.696- 30 1.60 31 1.65
96 0.542 0.273 0.585- 110 0.98 30 1.65
97 0.830 0.780 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.161 0.649 0.625- 114 0.98 10 1.64
100 0.715 0.466 0.766- 115 0.97 31 1.67
101 0.489 0.590 0.765- 116 1.02 31 1.70
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.613 0.229 0.562- 96 0.98
111 0.081 0.016 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.112 0.615 0.659- 99 0.98
115 0.795 0.525 0.768- 100 0.97
116 0.522 0.587 0.806- 101 1.02
117 0.373 0.661 0.710- 94 1.00
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
0.304510890 0.089653720 0.609388570
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.343182440 0.349864830 0.537473720
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.320045670 0.596800300 0.615959310
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341699820 0.841504720 0.538825090
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.811234930 0.122544150 0.617217000
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.834386180 0.353502260 0.536222020
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.809882540 0.656092700 0.652983730
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836710220 0.854961350 0.545506060
0.964171670 0.388203510 0.650867950
0.541833210 0.224526690 0.652561530
0.593347650 0.505004980 0.718535840
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303726090 0.189437040 0.553019380
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356497860 0.441127500 0.596231630
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194665550 0.407252820 0.514203480
0.262802610 0.072679470 0.356440280
0.151316610 0.072580950 0.637097130
0.009476160 0.147120430 0.336272340
0.896095870 0.230994360 0.658221260
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.377199220 0.689597770 0.562355120
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373505800 0.944072700 0.591685870
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182646730 0.865245940 0.519532370
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.922620780 0.540750610 0.678282980
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782828270 0.200575250 0.555995210
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918047990 0.429256330 0.586034290
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702006170 0.436963300 0.514585540
0.754273190 0.099930330 0.359976310
0.665229910 0.104285890 0.652103960
0.503729170 0.188385610 0.338070050
0.395497550 0.149509570 0.662822130
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.828265380 0.717045210 0.586951310
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885070470 0.978654740 0.593685270
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689337670 0.907765090 0.519342310
0.771688900 0.624455430 0.359925960
0.661649330 0.584627490 0.662524320
0.515654500 0.683876040 0.334365410
0.405256630 0.612135240 0.675036890
0.548897290 0.350480710 0.696321910
0.542079380 0.272968030 0.585102320
0.830017620 0.780009290 0.698852620
0.120874380 0.366124060 0.672680500
0.161351780 0.648503900 0.625035420
0.714589320 0.465906720 0.765911510
0.489418310 0.590102830 0.764570400
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
0.613153930 0.229325740 0.561603150
0.081140660 0.015750450 0.618822970
0.769197970 0.858014450 0.695174450
0.147713710 0.269056580 0.673978000
0.111880920 0.615231550 0.658554540
0.794504530 0.524786090 0.767918680
0.522340910 0.586799620 0.805814930
0.372785130 0.660766410 0.710241030
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
0.30451089 0.08965372 0.60938857
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34318244 0.34986483 0.53747372
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32004567 0.59680030 0.61595931
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34169982 0.84150472 0.53882509
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81123493 0.12254415 0.61721700
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83438618 0.35350226 0.53622202
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.80988254 0.65609270 0.65298373
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83671022 0.85496135 0.54550606
0.96417167 0.38820351 0.65086795
0.54183321 0.22452669 0.65256153
0.59334765 0.50500498 0.71853584
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30372609 0.18943704 0.55301938
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35649786 0.44112750 0.59623163
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19466555 0.40725282 0.51420348
0.26280261 0.07267947 0.35644028
0.15131661 0.07258095 0.63709713
0.00947616 0.14712043 0.33627234
0.89609587 0.23099436 0.65822126
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37719922 0.68959777 0.56235512
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37350580 0.94407270 0.59168587
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18264673 0.86524594 0.51953237
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92262078 0.54075061 0.67828298
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78282827 0.20057525 0.55599521
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91804799 0.42925633 0.58603429
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70200617 0.43696330 0.51458554
0.75427319 0.09993033 0.35997631
0.66522991 0.10428589 0.65210396
0.50372917 0.18838561 0.33807005
0.39549755 0.14950957 0.66282213
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82826538 0.71704521 0.58695131
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88507047 0.97865474 0.59368527
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68933767 0.90776509 0.51934231
0.77168890 0.62445543 0.35992596
0.66164933 0.58462749 0.66252432
0.51565450 0.68387604 0.33436541
0.40525663 0.61213524 0.67503689
0.54889729 0.35048071 0.69632191
0.54207938 0.27296803 0.58510232
0.83001762 0.78000929 0.69885262
0.12087438 0.36612406 0.67268050
0.16135178 0.64850390 0.62503542
0.71458932 0.46590672 0.76591151
0.48941831 0.59010283 0.76457040
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
0.61315393 0.22932574 0.56160315
0.08114066 0.01575045 0.61882297
0.76919797 0.85801445 0.69517445
0.14771371 0.26905658 0.67397800
0.11188092 0.61523155 0.65855454
0.79450453 0.52478609 0.76791868
0.52234091 0.58679962 0.80581493
0.37278513 0.66076641 0.71024103
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96725156 0.87361454 14.27656041
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.34407951 3.40919486 12.59176232
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.11862742 5.81541310 14.43049761
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32963239 8.19989127 12.62342178
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.90493275 1.19410941 14.45996237
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.13052594 3.44463914 12.56243789
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.89175463 6.39317722 15.29789387
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15317213 8.33101698 12.77994141
9.39519729 3.78277923 15.24832605
5.27979618 2.18785992 15.28800271
5.78176937 4.92093013 16.83362773
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95960421 1.84593514 12.95596107
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.47382923 4.29848752 13.96832383
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89688341 3.96840180 12.04659458
2.56083273 0.70821201 8.35056882
1.47447747 0.70725200 14.92570769
0.09233874 1.43358855 7.87808077
8.73184491 2.25088296 15.42059705
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.67554990 6.71966134 13.17467580
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.63956004 9.19934649 13.86182722
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77976818 8.43123332 12.17143811
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.99031212 5.26924698 15.89059660
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62812917 1.95446942 13.02567786
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94575339 4.18281104 13.72942382
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84057276 4.25791022 12.05554536
7.34987933 0.97375311 8.43340980
6.48221312 1.01619508 15.27728290
4.90849823 1.83568967 7.92019695
3.85385469 1.45686909 15.52838476
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.07088291 6.98711798 13.75090747
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.62440988 9.53632496 13.90866853
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71712684 8.84555352 12.16698545
7.51958358 6.08489354 8.43223021
6.44732280 5.69679734 15.52140776
5.02470246 6.66390697 7.83340583
3.94895028 5.96484166 15.81454825
5.34863084 3.41519619 16.31320688
5.28219494 2.65988783 13.70758992
8.08795729 7.60066012 16.37249555
1.17783864 3.56763000 15.75934350
1.57226338 6.31922952 14.64312981
6.96318700 4.53994417 17.94352976
4.76904863 5.75015081 17.91211067
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
5.97476810 2.23462339 13.15705889
0.79066056 0.15347742 14.49758652
7.49531116 8.36076737 16.28632456
1.43936966 2.62177341 15.78974091
1.09020349 5.99501310 15.42840503
7.74190638 5.11368359 17.99055310
5.08985698 5.71796327 18.87837432
3.63253760 6.43871934 16.63929957
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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 1346
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236244E+04 (-0.2385975E+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 = 46068.39315245
-Hartree energ DENC = -76179.05941939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90902614
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01642324
eigenvalues EBANDS = -1926.04178506
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.24446730 eV
energy without entropy = 4236.26089054 energy(sigma->0) = 4236.24994171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4661377E+04 (-0.4563436E+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 = 46068.39315245
-Hartree energ DENC = -76179.05941939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90902614
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01439524
eigenvalues EBANDS = -6587.44919592
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.13212508 eV
energy without entropy = -425.14652032 energy(sigma->0) = -425.13692349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5172057E+03 (-0.5149342E+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 = 46068.39315245
-Hartree energ DENC = -76179.05941939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90902614
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02729303
eigenvalues EBANDS = -7104.66775731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.33778868 eV
energy without entropy = -942.36508171 energy(sigma->0) = -942.34688636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1243631E+02 (-0.1239012E+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 = 46068.39315245
-Hartree energ DENC = -76179.05941939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90902614
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02832904
eigenvalues EBANDS = -7117.10510627
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.77410163 eV
energy without entropy = -954.80243067 energy(sigma->0) = -954.78354464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3985486E+00 (-0.3980207E+00)
number of electron 560.0000370 magnetization
augmentation part 51.8825345 magnetization
Broyden mixing:
rms(total) = 0.81152E+01 rms(broyden)= 0.81096E+01
rms(prec ) = 0.84274E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -76179.05941939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.90902614
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02780388
eigenvalues EBANDS = -7117.50312974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.17265026 eV
energy without entropy = -955.20045414 energy(sigma->0) = -955.18191822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080195E+03 (-0.4705304E+02)
number of electron 560.0000315 magnetization
augmentation part 42.2431836 magnetization
Broyden mixing:
rms(total) = 0.37552E+01 rms(broyden)= 0.37529E+01
rms(prec ) = 0.37884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -77498.61828311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.69078189
PAW double counting = 45854.99770791 -45458.35143617
entropy T*S EENTRO = 0.01576724
eigenvalues EBANDS = -5749.99798920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15312798 eV
energy without entropy = -847.16889522 energy(sigma->0) = -847.15838372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4812918E+00 (-0.1453762E+01)
number of electron 560.0000314 magnetization
augmentation part 41.5582049 magnetization
Broyden mixing:
rms(total) = 0.14587E+01 rms(broyden)= 0.14585E+01
rms(prec ) = 0.14873E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.2771 1.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -77716.95929631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.77938515
PAW double counting = 65422.91398005 -65025.94729928
entropy T*S EENTRO = 0.01384573
eigenvalues EBANDS = -5542.58277496
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67183618 eV
energy without entropy = -846.68568191 energy(sigma->0) = -846.67645143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3635882E+00 (-0.9523936E-01)
number of electron 560.0000314 magnetization
augmentation part 41.7723537 magnetization
Broyden mixing:
rms(total) = 0.59626E+00 rms(broyden)= 0.59624E+00
rms(prec ) = 0.61456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5625
1.0865 1.0865 2.5144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -77823.88611786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.71214207
PAW double counting = 75373.16661762 -74976.24289175
entropy T*S EENTRO = 0.01782500
eigenvalues EBANDS = -5439.18614650
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30824798 eV
energy without entropy = -846.32607298 energy(sigma->0) = -846.31418964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.8457313E-01 (-0.4315698E-01)
number of electron 560.0000314 magnetization
augmentation part 41.6984367 magnetization
Broyden mixing:
rms(total) = 0.99601E-01 rms(broyden)= 0.99452E-01
rms(prec ) = 0.11691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4486
2.5155 1.2406 0.9967 1.0415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -77963.70516005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.67261689
PAW double counting = 83283.21784965 -82886.86016074
entropy T*S EENTRO = 0.03983034
eigenvalues EBANDS = -5304.69897439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22367485 eV
energy without entropy = -846.26350519 energy(sigma->0) = -846.23695163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) :-0.3996555E-02 (-0.9561524E-02)
number of electron 560.0000312 magnetization
augmentation part 41.6605545 magnetization
Broyden mixing:
rms(total) = 0.14400E+00 rms(broyden)= 0.14334E+00
rms(prec ) = 0.16149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
2.5152 1.5074 1.0354 1.0354 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -77990.67423122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08792523
PAW double counting = 82865.79127098 -82469.40237218
entropy T*S EENTRO = 0.07306347
eigenvalues EBANDS = -5278.21365113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22767140 eV
energy without entropy = -846.30073487 energy(sigma->0) = -846.25202589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.3983075E-01 (-0.2746439E-02)
number of electron 560.0000312 magnetization
augmentation part 41.6608570 magnetization
Broyden mixing:
rms(total) = 0.85393E-01 rms(broyden)= 0.85230E-01
rms(prec ) = 0.10301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1231
2.5191 1.5525 1.0333 1.0333 0.3002 0.3002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -77998.71322140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.22789009
PAW double counting = 82666.42577185 -82269.99530587
entropy T*S EENTRO = 0.10200114
eigenvalues EBANDS = -5270.34529992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18784065 eV
energy without entropy = -846.28984180 energy(sigma->0) = -846.22184103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.5117077E-02 (-0.1228798E-02)
number of electron 560.0000313 magnetization
augmentation part 41.6626096 magnetization
Broyden mixing:
rms(total) = 0.71257E-01 rms(broyden)= 0.71218E-01
rms(prec ) = 0.84716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0581
2.5343 1.5938 1.0284 1.0284 0.4700 0.4700 0.2820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -78000.91700346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24561939
PAW double counting = 82636.70829335 -82240.26627852
entropy T*S EENTRO = 0.10810627
eigenvalues EBANDS = -5268.17178404
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18272358 eV
energy without entropy = -846.29082985 energy(sigma->0) = -846.21875900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3714
total energy-change (2. order) : 0.5768377E-02 (-0.1831844E-02)
number of electron 560.0000312 magnetization
augmentation part 41.6657061 magnetization
Broyden mixing:
rms(total) = 0.55841E-01 rms(broyden)= 0.55769E-01
rms(prec ) = 0.71613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0846
2.5511 1.8197 1.0253 1.0253 0.7862 0.7862 0.4040 0.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -78009.04457337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31409969
PAW double counting = 82561.31708386 -82164.84672613
entropy T*S EENTRO = 0.11204424
eigenvalues EBANDS = -5260.13920693
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17695520 eV
energy without entropy = -846.28899944 energy(sigma->0) = -846.21430328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) : 0.8695233E-02 (-0.3651985E-02)
number of electron 560.0000313 magnetization
augmentation part 41.6690042 magnetization
Broyden mixing:
rms(total) = 0.60188E-01 rms(broyden)= 0.59760E-01
rms(prec ) = 0.71949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0334
2.5599 1.8436 1.0184 1.0184 0.7760 0.7760 0.5302 0.5302 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -78026.72035479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42834873
PAW double counting = 82379.83646201 -81983.30664001
entropy T*S EENTRO = 0.12650041
eigenvalues EBANDS = -5242.64289976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16825997 eV
energy without entropy = -846.29476038 energy(sigma->0) = -846.21042677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.3485422E-02 (-0.2061121E-02)
number of electron 560.0000313 magnetization
augmentation part 41.6691831 magnetization
Broyden mixing:
rms(total) = 0.29287E-01 rms(broyden)= 0.29112E-01
rms(prec ) = 0.39634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0758
2.6784 2.4475 1.0736 1.0736 0.6509 0.6509 0.6035 0.6637 0.6637 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -78032.31632321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46245762
PAW double counting = 82347.51376634 -81950.96774894
entropy T*S EENTRO = 0.12732026
eigenvalues EBANDS = -5237.09457004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16477455 eV
energy without entropy = -846.29209480 energy(sigma->0) = -846.20721463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1711076E-02 (-0.8635775E-03)
number of electron 560.0000313 magnetization
augmentation part 41.6696650 magnetization
Broyden mixing:
rms(total) = 0.34024E-01 rms(broyden)= 0.33991E-01
rms(prec ) = 0.42529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0683
2.7138 2.5083 1.0826 1.0826 0.7592 0.7592 0.7738 0.7738 0.5242 0.5242
0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -78049.93521226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55671362
PAW double counting = 82209.62569309 -81813.02742106
entropy T*S EENTRO = 0.13501838
eigenvalues EBANDS = -5219.62817868
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16306347 eV
energy without entropy = -846.29808185 energy(sigma->0) = -846.20806959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3492060E-03 (-0.4459909E-03)
number of electron 560.0000313 magnetization
augmentation part 41.6701565 magnetization
Broyden mixing:
rms(total) = 0.21702E-01 rms(broyden)= 0.21656E-01
rms(prec ) = 0.28009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0708
2.6456 2.4615 1.2597 1.2597 1.0720 1.0720 0.6332 0.6332 0.5402 0.5112
0.5112 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -78054.80984405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57149537
PAW double counting = 82214.30450451 -81817.70023025
entropy T*S EENTRO = 0.13399351
eigenvalues EBANDS = -5214.77295680
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16271426 eV
energy without entropy = -846.29670777 energy(sigma->0) = -846.20737877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1508626E-02 (-0.3700462E-03)
number of electron 560.0000313 magnetization
augmentation part 41.6698184 magnetization
Broyden mixing:
rms(total) = 0.18740E-01 rms(broyden)= 0.18572E-01
rms(prec ) = 0.23924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0716
2.8375 2.5054 1.6028 0.9970 0.9720 0.9720 0.7585 0.7585 0.6520 0.6520
0.4866 0.4866 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -78060.90583915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58776238
PAW double counting = 82253.51144787 -81856.90446398
entropy T*S EENTRO = 0.13358370
eigenvalues EBANDS = -5208.69703715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16422289 eV
energy without entropy = -846.29780659 energy(sigma->0) = -846.20875079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.2025470E-02 (-0.2254892E-03)
number of electron 560.0000313 magnetization
augmentation part 41.6697310 magnetization
Broyden mixing:
rms(total) = 0.13197E-01 rms(broyden)= 0.13161E-01
rms(prec ) = 0.17142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
3.1901 2.6469 2.0703 1.0093 1.0093 1.0433 1.0433 0.9399 0.6211 0.6211
0.4833 0.4833 0.4660 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -78069.37345084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61534118
PAW double counting = 82262.37914749 -81865.76467385
entropy T*S EENTRO = 0.13692906
eigenvalues EBANDS = -5200.26986485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16624836 eV
energy without entropy = -846.30317742 energy(sigma->0) = -846.21189138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3197710E-02 (-0.2598652E-03)
number of electron 560.0000313 magnetization
augmentation part 41.6689113 magnetization
Broyden mixing:
rms(total) = 0.10568E-01 rms(broyden)= 0.10474E-01
rms(prec ) = 0.12969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
3.6782 2.6111 1.9948 1.0996 1.0996 1.0627 0.8419 0.8419 0.8773 0.5894
0.5894 0.4935 0.4935 0.4736 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -78076.67846764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63772785
PAW double counting = 82276.23370343 -81879.62168403
entropy T*S EENTRO = 0.13888875
eigenvalues EBANDS = -5192.98993786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16944607 eV
energy without entropy = -846.30833482 energy(sigma->0) = -846.21574232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1382455E-02 (-0.9566211E-04)
number of electron 560.0000313 magnetization
augmentation part 41.6681316 magnetization
Broyden mixing:
rms(total) = 0.96858E-02 rms(broyden)= 0.96660E-02
rms(prec ) = 0.11892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1415
3.8852 2.6468 2.1705 1.1274 1.1274 1.0686 0.8041 0.8041 0.8667 0.8667
0.6020 0.6020 0.4907 0.4907 0.4615 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -78079.46373120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64550640
PAW double counting = 82277.20218751 -81880.58934331
entropy T*S EENTRO = 0.13902498
eigenvalues EBANDS = -5190.21479634
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17082852 eV
energy without entropy = -846.30985350 energy(sigma->0) = -846.21717018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1178792E-02 (-0.4834486E-04)
number of electron 560.0000313 magnetization
augmentation part 41.6687636 magnetization
Broyden mixing:
rms(total) = 0.66402E-02 rms(broyden)= 0.66110E-02
rms(prec ) = 0.82803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
4.2158 2.5661 2.2054 1.4187 1.4187 1.0621 1.0621 0.8752 0.8752 0.7039
0.7039 0.6156 0.6156 0.4823 0.4823 0.4542 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -78081.04692948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64467695
PAW double counting = 82287.68656171 -81891.07428074
entropy T*S EENTRO = 0.13825282
eigenvalues EBANDS = -5188.63061202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17200732 eV
energy without entropy = -846.31026014 energy(sigma->0) = -846.21809159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1415021E-02 (-0.2198383E-04)
number of electron 560.0000313 magnetization
augmentation part 41.6687511 magnetization
Broyden mixing:
rms(total) = 0.26708E-02 rms(broyden)= 0.26234E-02
rms(prec ) = 0.34356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
5.7067 2.8864 2.4664 1.4133 1.2312 1.2312 0.8622 0.8622 1.0741 0.9970
0.7378 0.7378 0.6147 0.6147 0.4823 0.4823 0.4549 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -78083.15608245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64561782
PAW double counting = 82294.36369041 -81897.75255620
entropy T*S EENTRO = 0.13846847
eigenvalues EBANDS = -5186.52288383
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17342234 eV
energy without entropy = -846.31189080 energy(sigma->0) = -846.21957849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1330047E-02 (-0.1382246E-04)
number of electron 560.0000313 magnetization
augmentation part 41.6682432 magnetization
Broyden mixing:
rms(total) = 0.27363E-02 rms(broyden)= 0.27250E-02
rms(prec ) = 0.31336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
6.0469 2.7983 2.4342 1.7070 1.2597 1.2597 0.8869 0.8869 1.0384 1.0384
0.6144 0.6144 0.7162 0.7162 0.7277 0.2501 0.4826 0.4826 0.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -78085.45368920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65009149
PAW double counting = 82301.50233064 -81904.89521748
entropy T*S EENTRO = 0.13846395
eigenvalues EBANDS = -5184.22705523
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17475238 eV
energy without entropy = -846.31321634 energy(sigma->0) = -846.22090704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.2792938E-03 (-0.7835404E-05)
number of electron 560.0000313 magnetization
augmentation part 41.6679366 magnetization
Broyden mixing:
rms(total) = 0.20786E-02 rms(broyden)= 0.20674E-02
rms(prec ) = 0.24307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
6.4003 2.8778 2.4510 1.8593 1.2380 1.2380 0.9067 0.9067 1.0032 1.0032
0.6121 0.6121 0.7299 0.7299 0.7541 0.2501 0.6645 0.4832 0.4832 0.4535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -78085.95219924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65148511
PAW double counting = 82297.49010461 -81900.88308818
entropy T*S EENTRO = 0.13878849
eigenvalues EBANDS = -5183.73044592
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17503168 eV
energy without entropy = -846.31382017 energy(sigma->0) = -846.22129451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2302409E-03 (-0.1538727E-05)
number of electron 560.0000313 magnetization
augmentation part 41.6680252 magnetization
Broyden mixing:
rms(total) = 0.11508E-02 rms(broyden)= 0.11473E-02
rms(prec ) = 0.13576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3653
7.1751 3.0201 2.4973 2.2707 1.5672 1.1099 1.1099 0.8999 0.8999 1.0820
1.0820 0.9240 0.6128 0.6128 0.7192 0.7192 0.6997 0.2501 0.4829 0.4829
0.4533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -78086.13213248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65000845
PAW double counting = 82296.56206754 -81899.95539283
entropy T*S EENTRO = 0.13867673
eigenvalues EBANDS = -5183.54881278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17526192 eV
energy without entropy = -846.31393865 energy(sigma->0) = -846.22148750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.2251210E-03 (-0.2423337E-05)
number of electron 560.0000313 magnetization
augmentation part 41.6681574 magnetization
Broyden mixing:
rms(total) = 0.11465E-02 rms(broyden)= 0.11396E-02
rms(prec ) = 0.13394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3927
7.6281 3.4476 2.5864 2.2926 1.7581 0.9045 0.9045 1.0288 1.0288 1.0864
1.0864 0.9646 0.9646 0.6127 0.6127 0.7321 0.7321 0.2501 0.4830 0.4830
0.5985 0.4530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -78086.40959415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64932060
PAW double counting = 82295.23176060 -81898.62492135
entropy T*S EENTRO = 0.13877877
eigenvalues EBANDS = -5183.27115496
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17548704 eV
energy without entropy = -846.31426581 energy(sigma->0) = -846.22174663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5739530E-04 (-0.8642559E-06)
number of electron 560.0000313 magnetization
augmentation part 41.6681472 magnetization
Broyden mixing:
rms(total) = 0.41336E-03 rms(broyden)= 0.40701E-03
rms(prec ) = 0.46859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3924
7.7051 3.5351 2.7495 2.4039 1.8067 1.1756 1.1756 0.9080 0.9080 0.9875
0.9875 1.0374 1.0374 0.6129 0.6129 0.7319 0.7319 0.2501 0.4830 0.4830
0.6246 0.6246 0.4531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -78086.40154129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64948415
PAW double counting = 82295.38237249 -81898.77569528
entropy T*S EENTRO = 0.13863127
eigenvalues EBANDS = -5183.27911922
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17554444 eV
energy without entropy = -846.31417570 energy(sigma->0) = -846.22175486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1886031E-04 (-0.3803986E-06)
number of electron 560.0000313 magnetization
augmentation part 41.6681415 magnetization
Broyden mixing:
rms(total) = 0.34295E-03 rms(broyden)= 0.34188E-03
rms(prec ) = 0.38060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
7.7683 3.6012 2.7791 2.3334 1.9413 1.2735 1.2735 0.8984 0.8984 0.9610
0.9610 1.0548 1.0548 0.6129 0.6129 0.7566 0.7566 0.2501 0.6914 0.6914
0.4830 0.4830 0.6036 0.4531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -78086.40041378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64981046
PAW double counting = 82295.30028484 -81898.69342729
entropy T*S EENTRO = 0.13861264
eigenvalues EBANDS = -5183.28075360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17556330 eV
energy without entropy = -846.31417594 energy(sigma->0) = -846.22176751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9575248E-05 (-0.9858058E-07)
number of electron 560.0000313 magnetization
augmentation part 41.6681415 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46068.39315245
-Hartree energ DENC = -78086.38271034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64974158
PAW double counting = 82295.44533587 -81898.83836860
entropy T*S EENTRO = 0.13857896
eigenvalues EBANDS = -5183.29847378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17557287 eV
energy without entropy = -846.31415183 energy(sigma->0) = -846.22176586
--------------------------------------------------------------------------------------------------------
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 -90.0733 2 -90.0846 3 -90.1323 4 -89.8864 5 -89.9492
6 -90.0738 7 -90.2577 8 -90.0064 9 -90.0336 10 -89.7560
11 -89.8862 12 -90.1942 13 -90.0711 14 -90.0244 15 -90.1993
16 -90.0436 17 -91.0145 18 -89.8900 19 -90.1568 20 -90.0407
21 -90.2252 22 -89.9870 23 -89.9644 24 -90.4584 25 -89.8911
26 -90.3304 27 -90.0511 28 -91.0701 29 -90.6692 30 -90.4305
31 -90.4368 32 -75.4390 33 -76.0764 34 -75.9571 35 -76.0285
36 -76.4370 37 -75.9216 38 -75.9493 39 -75.5501 40 -75.9522
41 -76.0812 42 -75.9741 43 -75.6595 44 -75.9484 45 -76.1970
46 -75.9219 47 -76.5243 48 -75.4204 49 -75.9001 50 -75.9089
51 -75.8158 52 -76.4249 53 -76.0107 54 -75.9686 55 -76.1046
56 -75.9589 57 -76.1114 58 -75.9696 59 -76.1381 60 -75.9037
61 -75.8732 62 -76.3765 63 -75.4281 64 -76.2532 65 -75.9169
66 -76.6775 67 -76.4690 68 -76.1774 69 -75.9147 70 -76.3954
71 -75.9710 72 -76.1889 73 -75.9649 74 -76.2888 75 -75.9900
76 -76.5368 77 -76.0400 78 -76.1419 79 -75.4254 80 -75.8543
81 -75.8951 82 -76.3592 83 -76.4748 84 -75.9700 85 -75.9453
86 -76.7368 87 -75.9794 88 -76.2915 89 -75.9764 90 -76.2058
91 -75.9186 92 -76.0479 93 -75.9342 94 -76.2398 95 -76.3172
96 -76.2346 97 -76.1483 98 -76.2332 99 -75.7127 100 -75.7734
101 -76.0850 102 -38.9209 103 -40.6701 104 -38.9339 105 -40.6511
106 -38.9031 107 -40.6951 108 -38.9209 109 -40.7033 110 -40.2283
111 -40.1722 112 -40.5046 113 -40.0763 114 -39.8623 115 -40.1220
116 -39.7691 117 -39.9069
E-fermi : -2.2690 XC(G=0): -6.1333 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1926 2.00000
2 -21.6587 2.00000
3 -21.6313 2.00000
4 -21.5236 2.00000
5 -21.4880 2.00000
6 -21.3744 2.00000
7 -21.3473 2.00000
8 -21.3127 2.00000
9 -21.2837 2.00000
10 -21.2633 2.00000
11 -21.2427 2.00000
12 -21.2214 2.00000
13 -21.1891 2.00000
14 -21.0850 2.00000
15 -21.0763 2.00000
16 -20.9472 2.00000
17 -20.8997 2.00000
18 -20.8762 2.00000
19 -20.8221 2.00000
20 -20.7883 2.00000
21 -20.7398 2.00000
22 -20.7324 2.00000
23 -20.7160 2.00000
24 -20.6814 2.00000
25 -20.5853 2.00000
26 -20.4989 2.00000
27 -20.4471 2.00000
28 -20.4046 2.00000
29 -20.3402 2.00000
30 -20.3033 2.00000
31 -20.2743 2.00000
32 -20.2447 2.00000
33 -20.2399 2.00000
34 -20.1820 2.00000
35 -20.1512 2.00000
36 -20.0893 2.00000
37 -20.0819 2.00000
38 -20.0750 2.00000
39 -20.0437 2.00000
40 -20.0205 2.00000
41 -20.0026 2.00000
42 -19.9285 2.00000
43 -19.9096 2.00000
44 -19.8834 2.00000
45 -19.8567 2.00000
46 -19.8110 2.00000
47 -19.7987 2.00000
48 -19.7763 2.00000
49 -19.7348 2.00000
50 -19.7123 2.00000
51 -19.6964 2.00000
52 -19.6893 2.00000
53 -19.6746 2.00000
54 -19.6529 2.00000
55 -19.6491 2.00000
56 -19.6368 2.00000
57 -19.6330 2.00000
58 -19.6257 2.00000
59 -19.6050 2.00000
60 -19.6029 2.00000
61 -19.5979 2.00000
62 -19.5849 2.00000
63 -19.5810 2.00000
64 -19.5657 2.00000
65 -19.5498 2.00000
66 -19.5326 2.00000
67 -19.5173 2.00000
68 -19.5112 2.00000
69 -19.4937 2.00000
70 -19.3216 2.00000
71 -11.5042 2.00000
72 -11.0844 2.00000
73 -11.0172 2.00000
74 -10.7959 2.00000
75 -10.7332 2.00000
76 -10.7042 2.00000
77 -10.6794 2.00000
78 -10.6446 2.00000
79 -10.5935 2.00000
80 -10.5427 2.00000
81 -10.3263 2.00000
82 -9.9334 2.00000
83 -9.9290 2.00000
84 -9.9168 2.00000
85 -9.7790 2.00000
86 -9.7569 2.00000
87 -9.7396 2.00000
88 -9.7168 2.00000
89 -9.6568 2.00000
90 -9.5988 2.00000
91 -9.5252 2.00000
92 -9.3009 2.00000
93 -9.0636 2.00000
94 -8.8782 2.00000
95 -8.8624 2.00000
96 -8.7637 2.00000
97 -8.7375 2.00000
98 -8.7129 2.00000
99 -8.6824 2.00000
100 -8.6190 2.00000
101 -8.5350 2.00000
102 -8.4841 2.00000
103 -8.4371 2.00000
104 -8.3383 2.00000
105 -8.2933 2.00000
106 -8.2384 2.00000
107 -8.1651 2.00000
108 -8.1128 2.00000
109 -8.0037 2.00000
110 -7.9880 2.00000
111 -7.9818 2.00000
112 -7.9537 2.00000
113 -7.8811 2.00000
114 -7.8742 2.00000
115 -7.8445 2.00000
116 -7.7946 2.00000
117 -7.7847 2.00000
118 -7.7687 2.00000
119 -7.7332 2.00000
120 -7.6911 2.00000
121 -7.6747 2.00000
122 -7.6311 2.00000
123 -7.6113 2.00000
124 -7.5868 2.00000
125 -7.5743 2.00000
126 -7.5160 2.00000
127 -7.4959 2.00000
128 -7.4754 2.00000
129 -7.4595 2.00000
130 -7.4353 2.00000
131 -7.3676 2.00000
132 -7.3594 2.00000
133 -7.3095 2.00000
134 -7.3025 2.00000
135 -7.2928 2.00000
136 -7.2060 2.00000
137 -7.1611 2.00000
138 -7.1463 2.00000
139 -7.0199 2.00000
140 -6.9334 2.00000
141 -6.7291 2.00000
142 -6.3342 2.00000
143 -6.0550 2.00000
144 -5.8446 2.00000
145 -5.7064 2.00000
146 -5.7032 2.00000
147 -5.6281 2.00000
148 -5.5634 2.00000
149 -5.4999 2.00000
150 -5.4556 2.00000
151 -5.4097 2.00000
152 -5.3830 2.00000
153 -5.3547 2.00000
154 -5.3223 2.00000
155 -5.3006 2.00000
156 -5.2781 2.00000
157 -5.2588 2.00000
158 -5.2345 2.00000
159 -5.2219 2.00000
160 -5.2076 2.00000
161 -5.1944 2.00000
162 -5.1702 2.00000
163 -5.1179 2.00000
164 -5.0964 2.00000
165 -5.0851 2.00000
166 -5.0720 2.00000
167 -5.0645 2.00000
168 -4.9886 2.00000
169 -4.9640 2.00000
170 -4.9272 2.00000
171 -4.8970 2.00000
172 -4.8795 2.00000
173 -4.8571 2.00000
174 -4.8149 2.00000
175 -4.7985 2.00000
176 -4.7907 2.00000
177 -4.7611 2.00000
178 -4.7251 2.00000
179 -4.6826 2.00000
180 -4.6776 2.00000
181 -4.6483 2.00000
182 -4.6214 2.00000
183 -4.6170 2.00000
184 -4.6021 2.00000
185 -4.5549 2.00000
186 -4.5479 2.00000
187 -4.5320 2.00000
188 -4.5100 2.00000
189 -4.5087 2.00000
190 -4.4887 2.00000
191 -4.4832 2.00000
192 -4.4175 2.00000
193 -4.4030 2.00000
194 -4.3856 2.00000
195 -4.3761 2.00000
196 -4.3702 2.00000
197 -4.3376 2.00000
198 -4.3155 2.00000
199 -4.2952 2.00000
200 -4.2553 2.00000
201 -4.2222 2.00000
202 -4.1933 2.00000
203 -4.1651 2.00000
204 -4.1355 2.00000
205 -4.1178 2.00000
206 -4.1106 2.00000
207 -4.0840 2.00000
208 -4.0565 2.00000
209 -4.0517 2.00000
210 -4.0357 2.00000
211 -4.0116 2.00000
212 -3.9927 2.00000
213 -3.9714 2.00000
214 -3.9296 2.00000
215 -3.8708 2.00000
216 -3.8420 2.00000
217 -3.8369 2.00000
218 -3.7817 2.00000
219 -3.7747 2.00000
220 -3.7589 2.00000
221 -3.7476 2.00000
222 -3.7405 2.00000
223 -3.7217 2.00000
224 -3.6734 2.00000
225 -3.6424 2.00000
226 -3.6190 2.00000
227 -3.5988 2.00000
228 -3.5853 2.00000
229 -3.5816 2.00000
230 -3.5532 2.00000
231 -3.5348 2.00000
232 -3.5302 2.00000
233 -3.5241 2.00000
234 -3.5121 2.00000
235 -3.4590 2.00000
236 -3.4195 2.00000
237 -3.3873 2.00000
238 -3.3771 2.00000
239 -3.3645 2.00000
240 -3.3365 2.00000
241 -3.3309 2.00000
242 -3.3025 2.00000
243 -3.2682 2.00000
244 -3.2547 2.00000
245 -3.2195 2.00000
246 -3.1879 2.00000
247 -3.1610 2.00000
248 -3.1476 2.00000
249 -3.1389 2.00000
250 -3.1281 2.00000
251 -3.1147 2.00000
252 -3.0904 2.00000
253 -3.0602 2.00000
254 -3.0503 2.00000
255 -3.0298 2.00000
256 -2.9852 2.00001
257 -2.9633 2.00001
258 -2.9325 2.00003
259 -2.9278 2.00003
260 -2.9208 2.00004
261 -2.9150 2.00005
262 -2.8931 2.00009
263 -2.8513 2.00030
264 -2.8431 2.00038
265 -2.8191 2.00070
266 -2.8110 2.00086
267 -2.7437 2.00400
268 -2.7263 2.00570
269 -2.7041 2.00871
270 -2.6418 2.02420
271 -2.6296 2.02863
272 -2.5830 2.04892
273 -2.5212 2.07053
274 -2.5121 2.07089
275 -2.4778 2.05825
276 -2.4611 2.04102
277 -2.4256 1.97111
278 -2.4189 1.95198
279 -2.3702 1.74654
280 -2.3603 1.69038
281 2.6444 -0.00000
282 3.1323 0.00000
283 3.6209 0.00000
284 3.9718 0.00000
285 4.3876 0.00000
286 4.4099 0.00000
287 4.5045 0.00000
288 4.5691 0.00000
289 4.6097 0.00000
290 4.8186 0.00000
291 4.9336 0.00000
292 4.9626 0.00000
293 5.1206 0.00000
294 5.2675 0.00000
295 5.3095 0.00000
296 5.3653 0.00000
297 5.4105 0.00000
298 5.4456 0.00000
299 5.5228 0.00000
300 5.5449 0.00000
301 5.5746 0.00000
302 5.6448 0.00000
303 5.7788 0.00000
304 5.8152 0.00000
305 5.8418 0.00000
306 5.9271 0.00000
307 6.0152 0.00000
308 6.0892 0.00000
309 6.1374 0.00000
310 6.2065 0.00000
311 6.2287 0.00000
312 6.2996 0.00000
313 6.3453 0.00000
314 6.3634 0.00000
315 6.4158 0.00000
316 6.4518 0.00000
317 6.4846 0.00000
318 6.4966 0.00000
319 6.5664 0.00000
320 6.5695 0.00000
321 6.6065 0.00000
322 6.6220 0.00000
323 6.6478 0.00000
324 6.6897 0.00000
325 6.7168 0.00000
326 6.7505 0.00000
327 6.8034 0.00000
328 6.8191 0.00000
329 6.8729 0.00000
330 6.8856 0.00000
331 6.9133 0.00000
332 6.9437 0.00000
333 6.9661 0.00000
334 7.0170 0.00000
335 7.0465 0.00000
336 7.0738 0.00000
337 7.1141 0.00000
338 7.1275 0.00000
339 7.1710 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1737 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 57516.46344 57487.78983-68936.04869 -7.31714 311.62063 -138.16715
Hartree 67628.42718 67272.54859-56814.48411 22.46859 306.29108 -35.88318
E(xc) -2610.78089 -2609.03476 -2610.44372 0.76158 -0.16063 -0.34161
Local ************************117860.56595 9.02321 -622.58120 131.35462
n-local -803.51789 -795.49057 -778.53278 -9.22289 -0.63835 -3.62774
augment 337.08087 331.36355 328.78337 -0.30133 0.42963 3.05464
Kinetic 10557.68601 10466.00078 10422.57855 -6.38210 5.12969 45.82996
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8063639 -26.5641188 -43.9842475 9.0299097 0.0908393 2.2195460
in kB -12.1046430 -19.1325844 -31.6792864 6.5037169 0.0654262 1.5986094
external PRESSURE = -20.9721713 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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0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.582E-03 -.738E-03 -.659E-03
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0.690E+01 0.617E+02 -.125E+03 -.112E+02 -.775E+02 0.111E+03 0.556E+01 0.155E+02 0.124E+02 -.222E-02 -.718E-03 -.877E-03
0.553E+01 -.823E+02 0.643E+03 -.835E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.492E-05 -.355E-03 0.549E-03
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0.116E+02 0.213E+03 -.900E+03 -.187E+02 -.236E+03 0.915E+03 0.733E+01 0.233E+02 -.144E+02 0.380E-03 0.709E-03 0.638E-03
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0.798E+02 0.128E+03 -.993E+03 -.919E+02 -.132E+03 0.102E+04 0.116E+02 0.363E+01 -.287E+02 0.896E-03 0.947E-03 0.220E-02
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0.452E+02 -.577E+02 -.111E+03 -.563E+02 0.699E+02 0.126E+03 0.109E+02 -.122E+02 -.153E+02 0.321E-03 0.457E-03 -.170E-02
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.121E+02 0.138E+02 -.519E-03 0.883E-03 -.100E-02
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0.444E+01 0.491E+02 0.702E+03 -.451E+01 -.641E+02 -.705E+03 0.160E+00 0.151E+02 0.360E+01 0.544E-03 0.112E-02 -.835E-03
0.468E+02 0.629E+02 -.181E+03 -.609E+02 -.761E+02 0.165E+03 0.132E+02 0.134E+02 0.176E+02 -.128E-02 0.564E-03 -.729E-03
0.120E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 0.467E-05 0.304E-03 0.312E-04
0.247E+02 0.159E+02 -.388E+03 -.344E+02 -.929E+01 0.400E+03 0.975E+01 -.670E+01 -.119E+02 -.187E-03 -.243E-04 -.114E-02
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0.535E+02 -.107E+03 -.641E+03 -.719E+02 0.107E+03 0.621E+03 0.181E+02 -.412E+00 0.199E+02 -.155E-04 -.875E-03 0.159E-02
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0.562E+02 -.141E+03 -.822E+03 -.310E+02 0.129E+03 0.820E+03 -.255E+02 0.123E+02 0.275E+01 0.916E-03 -.932E-03 0.167E-02
0.555E+02 0.969E+02 -.915E+03 -.630E+02 -.990E+02 0.927E+03 0.766E+01 0.249E+01 -.119E+02 0.844E-03 0.938E-03 0.240E-02
0.308E+01 -.774E+01 -.493E+03 -.242E+02 0.316E+02 0.486E+03 0.210E+02 -.236E+02 0.730E+01 0.151E-02 0.770E-03 0.665E-03
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0.856E+02 -.149E+03 -.690E+03 -.980E+02 0.172E+03 0.663E+03 0.126E+02 -.228E+02 0.270E+02 0.349E-04 -.377E-03 0.125E-02
-.106E+03 0.936E+02 -.913E+03 0.963E+02 -.125E+03 0.931E+03 0.994E+01 0.311E+02 -.186E+02 -.800E-04 -.670E-03 0.100E-02
0.145E+03 -.131E+03 -.871E+03 -.172E+03 0.145E+03 0.857E+03 0.282E+02 -.149E+02 0.154E+02 0.651E-03 -.170E-02 0.724E-03
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.758E-04 -.215E-04 0.105E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.192E-03 0.269E-03 0.184E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.440E-04 -.200E-03 0.936E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.860E-04 -.251E-03 0.583E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.144E-03 0.496E-03 0.277E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.589E-04 0.225E-03 0.229E-03
-.305E+02 0.404E+02 -.273E+02 0.360E+02 -.438E+02 0.227E+02 -.546E+01 0.331E+01 0.461E+01 0.285E-03 -.670E-04 -.153E-03
0.458E+02 0.539E+02 -.952E+02 -.516E+02 -.584E+02 0.918E+02 0.578E+01 0.459E+01 0.335E+01 -.252E-03 -.977E-04 0.251E-04
0.475E+02 -.780E+02 -.146E+03 -.527E+02 0.849E+02 0.145E+03 0.505E+01 -.671E+01 0.519E+00 -.314E-04 -.124E-03 0.944E-04
-.247E+02 0.749E+02 -.161E+03 0.270E+02 -.826E+02 0.161E+03 -.233E+01 0.772E+01 -.361E+00 -.544E-04 0.140E-03 0.383E-03
0.274E+02 -.382E+01 -.197E+03 -.316E+02 0.132E+01 0.204E+03 0.420E+01 0.256E+01 -.648E+01 -.387E-04 -.115E-03 0.214E-03
-.824E+02 -.469E+02 -.153E+03 0.894E+02 0.517E+02 0.154E+03 -.685E+01 -.481E+01 -.562E+00 -.493E-03 -.509E-03 0.134E-03
-.718E+01 -.130E+02 -.190E+03 0.885E+01 0.128E+02 0.195E+03 -.205E+01 0.118E+00 -.672E+01 0.589E-04 -.265E-03 -.191E-03
0.488E+02 -.673E+02 -.198E+03 -.506E+02 0.702E+02 0.203E+03 0.213E+01 -.344E+01 -.631E+01 0.185E-03 -.268E-03 0.227E-03
-----------------------------------------------------------------------------------------------
-.941E+02 -.785E+02 0.466E+02 0.391E-12 -.369E-12 0.298E-11 0.941E+02 0.786E+02 -.465E+02 0.178E-02 -.306E-02 -.278E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.036730 0.038176 0.014643
3.59852 1.21201 7.19910 -0.066901 -0.053624 0.026137
2.96725 0.87361 14.27656 -0.107210 -0.088436 0.122463
0.93550 3.87752 3.50982 -0.020608 -0.005371 0.095611
0.86725 3.72603 10.84013 0.042965 0.380419 -0.453395
3.38170 3.61775 5.35951 0.016750 0.012159 0.071082
3.34408 3.40919 12.59176 0.008716 0.353302 0.144683
1.21249 6.15458 8.95201 -0.038178 -0.122544 0.107717
3.65594 6.08705 7.18763 0.012840 0.022371 0.117287
3.11863 5.81541 14.43050 -0.392641 -0.117940 -0.918153
1.06302 8.73520 3.43736 0.012332 -0.004394 0.101609
0.81718 8.54004 10.86348 0.231890 -0.118450 -0.091585
3.46113 8.49872 5.35635 -0.000811 -0.049328 0.095369
3.32963 8.19989 12.62342 -0.092460 -0.324793 0.010645
6.04509 1.69179 9.06343 0.067597 -0.081587 -0.233205
8.42924 0.96791 7.22369 0.073810 -0.006583 -0.005384
7.90493 1.19411 14.45996 0.063485 0.032668 -0.161666
5.77098 3.59982 3.48316 0.010392 0.027365 0.083035
5.80366 4.14238 10.80307 -0.136198 0.875700 -0.235013
8.20936 3.39079 5.37960 0.034413 -0.003282 0.099325
8.13053 3.44464 12.56244 -0.267568 0.024169 -0.102287
6.11699 6.61877 9.02632 -0.050108 -0.068400 0.106462
8.49158 5.89577 7.15046 -0.004608 0.034533 0.087599
7.89175 6.39318 15.29789 0.433427 0.113131 -0.271440
5.84218 8.47711 3.46119 -0.001241 0.017632 0.092094
5.70641 9.01642 10.85556 0.463335 -0.679709 0.559252
8.30775 8.28976 5.30811 0.004851 -0.010720 0.122560
8.15317 8.33102 12.77994 -0.080322 0.034890 -0.161485
9.39520 3.78278 15.24833 -0.119095 -0.031286 -0.115084
5.27980 2.18786 15.28800 -0.088130 -0.289171 -0.371314
5.78177 4.92093 16.83363 -0.270241 0.150598 0.152299
0.65333 0.17188 2.42458 -0.009017 -0.010905 -0.037562
0.74994 0.30361 10.27605 -0.109174 0.005964 -0.060433
2.89341 2.36961 6.29161 -0.003411 0.040297 -0.019777
2.95960 1.84594 12.95596 -0.021944 -0.154349 -0.007517
1.46045 2.64167 2.52413 0.010497 0.005037 -0.047708
1.47769 2.71859 9.72552 -0.031662 -0.087971 -0.019275
4.03057 4.79419 6.27937 0.010087 -0.110416 -0.061317
3.47383 4.29849 13.96832 -0.127244 0.049245 -0.234186
4.48867 3.03385 4.31613 0.057425 -0.022880 -0.051425
4.32554 3.67707 11.26406 -0.484684 -0.670678 1.357975
2.12600 4.26732 4.55778 -0.074490 0.019251 -0.055126
1.89688 3.96840 12.04659 -0.121223 -0.065455 -0.079999
2.56083 0.70821 8.35057 0.039120 -0.000026 -0.024708
1.47448 0.70725 14.92571 0.102073 0.066022 0.003093
0.09234 1.43359 7.87808 -0.020737 0.026180 -0.032920
8.73184 2.25088 15.42060 0.033963 0.086103 0.047903
0.45069 5.09392 2.57366 0.008252 -0.001119 -0.023139
0.64666 5.15975 10.10701 -0.247882 0.106316 -0.336529
2.96019 7.25541 6.28748 -0.023785 0.083800 -0.069853
3.67555 6.71966 13.17468 -0.205510 -0.069352 0.098179
1.57142 7.45479 2.50207 0.004688 -0.015429 -0.039675
1.35941 7.60751 9.65855 -0.037999 0.081264 0.020214
4.06550 9.69238 6.28906 0.018017 -0.063137 -0.042070
3.63956 9.19935 13.86183 0.023189 0.266110 0.099074
4.59993 7.91068 4.35144 0.059358 0.006928 -0.046830
4.24174 8.50351 11.33393 0.401727 0.226086 -0.453278
2.23129 9.13437 4.50555 -0.070229 0.021960 -0.057072
1.77977 8.43123 12.17144 0.064001 0.047589 0.100968
2.65578 5.64968 8.40041 0.026948 0.017772 -0.057401
0.23574 6.28246 7.66394 0.003028 0.041315 -0.058338
8.99031 5.26925 15.89060 0.047500 -0.267125 0.116235
5.39286 9.64919 2.45196 0.026577 -0.017731 -0.032362
5.56414 0.80571 10.34677 0.072009 -0.056071 0.262746
7.92117 1.92295 6.01240 -0.025495 0.064253 -0.027251
7.62813 1.95447 13.02568 -0.044939 -0.062158 0.124310
6.29447 2.33133 2.54012 -0.007180 -0.008462 -0.037470
6.37552 3.18754 9.61375 0.060918 -0.053335 0.195294
8.52188 4.35878 6.64657 -0.009047 -0.108933 -0.088307
8.94575 4.18281 13.72942 0.096583 0.033831 0.159426
9.45771 3.23266 4.35854 0.094437 -0.017087 -0.080420
9.17844 3.20512 11.41567 1.279955 -0.304366 -1.864630
6.93539 3.97313 4.56129 -0.070768 0.019726 -0.053999
6.84057 4.25791 12.05555 0.063195 -0.055687 0.036179
7.34988 0.97375 8.43341 -0.102405 0.029388 0.069847
6.48221 1.01620 15.27728 0.215316 0.030438 0.151926
4.90850 1.83569 7.92020 0.042333 0.015541 0.057875
3.85385 1.45687 15.52838 -0.386294 -0.116671 0.042257
5.35614 4.78866 2.48025 0.013899 0.011387 -0.050729
5.68422 5.66589 10.26642 -0.192776 0.031181 -0.315339
8.00619 6.80270 5.89388 -0.017829 0.075516 -0.068511
8.07088 6.98712 13.75091 -0.146294 0.102174 -0.107402
6.33458 7.19421 2.52223 0.012681 0.000117 -0.035773
6.27448 8.11851 9.63065 -0.024736 0.120252 -0.051932
8.62408 9.22829 6.60010 0.003293 -0.072392 -0.061600
8.62441 9.53632 13.90867 -0.215499 0.099763 0.195483
9.55504 8.15649 4.28762 0.096257 -0.006925 -0.076374
9.08290 8.09782 11.38952 -0.875300 0.227176 1.957534
7.03777 8.88650 4.49301 -0.088155 0.049491 -0.079279
6.71713 8.84555 12.16699 0.035368 -0.050177 0.071232
7.51958 6.08489 8.43223 -0.005392 -0.013984 -0.025671
6.44732 5.69680 15.52141 -0.251367 -0.242546 0.171361
5.02470 6.66391 7.83341 -0.030806 0.016225 -0.078631
3.94895 5.96484 15.81455 -0.270751 0.546348 0.958050
5.34863 3.41520 16.31321 0.156642 0.359300 0.424765
5.28219 2.65989 13.70759 -0.092717 0.252045 -0.148100
8.08796 7.60066 16.37250 0.243623 0.299694 0.377623
1.17784 3.56763 15.75934 -0.043881 0.050024 0.025525
1.57226 6.31923 14.64313 0.185018 -0.054585 0.062810
6.96319 4.53994 17.94353 0.350853 -0.171681 -0.017930
4.76905 5.75015 17.91211 0.722647 -0.269376 1.872222
0.96103 1.11568 2.52083 -0.000819 -0.005972 0.006601
1.90207 2.92574 1.70741 0.006381 -0.011682 0.022063
0.89076 5.98822 2.57460 -0.001597 -0.011287 0.012234
2.00258 7.70348 1.66802 0.000670 -0.009119 0.037791
5.72800 0.84158 2.53904 0.001148 -0.015959 -0.011228
6.67070 2.59686 1.68494 0.001058 -0.005644 0.026372
5.73064 5.71084 2.54542 0.005339 -0.009714 0.009282
6.72419 7.44694 1.66909 0.007787 -0.012696 0.033697
5.97477 2.23462 13.15706 0.046553 -0.047386 0.028034
0.79066 0.15348 14.49759 0.042236 0.019334 -0.010959
7.49531 8.36077 16.28632 -0.091375 0.178389 0.035567
1.43937 2.62177 15.78974 -0.036295 0.069284 -0.017482
1.09020 5.99501 15.42841 0.004164 0.058194 -0.077411
7.74191 5.11368 17.99055 0.156892 0.052275 -0.044504
5.08986 5.71796 18.87837 -0.382783 -0.111801 -1.932610
3.63254 6.43872 16.63930 0.346032 -0.607814 -1.049568
-----------------------------------------------------------------------------------
total drift: 0.021202 0.009653 0.052740
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1755728709 eV
energy without entropy= -846.3141518301 energy(sigma->0) = -846.22176586
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.982 0.500 2.111
4 0.627 0.982 0.504 2.113
5 0.622 0.992 0.526 2.140
6 0.619 0.975 0.509 2.103
7 0.605 0.923 0.468 1.995
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.985 0.500 2.114
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.528 2.154
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.943 0.467 2.028
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.128
20 0.617 0.981 0.520 2.118
21 0.637 1.036 0.561 2.234
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.621 0.950 0.475 2.046
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.598 0.883 0.425 1.906
29 0.622 0.951 0.469 2.042
30 0.624 0.976 0.499 2.099
31 0.606 0.908 0.442 1.955
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.975 0.006 4.218
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 1.236 2.994 0.006 4.236
40 1.235 2.990 0.006 4.230
41 1.235 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 2.998 0.006 4.241
44 1.235 2.992 0.006 4.232
45 1.238 2.969 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.238 2.973 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 2.985 0.006 4.229
52 1.238 2.971 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.990 0.006 4.231
57 1.233 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
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 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.237 2.997 0.006 4.240
75 1.231 3.006 0.005 4.242
76 1.240 2.950 0.006 4.197
77 1.231 3.006 0.005 4.241
78 1.242 2.978 0.007 4.227
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 0.004 4.196
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 1.234 2.943 0.005 4.182
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.006 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.978 0.004 4.211
91 1.231 3.009 0.005 4.245
92 1.240 2.975 0.006 4.222
93 1.230 3.008 0.005 4.243
94 1.240 2.980 0.009 4.228
95 1.227 3.001 0.004 4.232
96 1.245 2.984 0.010 4.239
97 1.243 2.965 0.011 4.219
98 1.245 2.955 0.011 4.212
99 1.244 2.959 0.010 4.213
100 1.245 2.953 0.011 4.208
101 1.249 2.915 0.010 4.173
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.147 0.006 0.000 0.153
112 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.142 0.004 0.000 0.146
117 0.139 0.005 0.000 0.145
--------------------------------------------------
tot 108.09 239.22 16.07 363.38
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1071.063
User time (sec): 856.787
System time (sec): 214.276
Elapsed time (sec): 1071.760
Maximum memory used (kb): 951340.
Average memory used (kb): N/A
Minor page faults: 309445
Major page faults: 0
Voluntary context switches: 24997