iterations/neb0_image07_iter9_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 2025.06.30 22:13:06
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 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 0.342 0.349 0.537- 43 1.64 39 1.65 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 0.321 0.597 0.616- 39 1.63 99 1.64 51 1.65 94 1.71
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 0.841 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 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.657 0.652- 97 1.63 92 1.65 82 1.66 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.215 0.651- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.591 0.503 0.714- 92 1.69 95 1.70 100 1.74 101 2.00
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 0.305 0.188 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 1.65
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.406 0.514- 5 1.60 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 1.63
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 0.376 0.687 0.561- 14 1.62 10 1.65
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- 3 1.62 14 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 0.866 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 0.929 0.542 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 0.200 0.556- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.917 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.149 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 0.829 0.719 0.586- 28 1.65 24 1.66
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.68
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 0.671 0.574 0.657- 24 1.65 31 1.69
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.397 0.623 0.681- 117 0.95 10 1.71
95 0.565 0.336 0.697- 30 1.61 31 1.70
96 0.543 0.273 0.585- 110 0.98 30 1.65
97 0.830 0.781 0.699- 112 0.97 24 1.63
98 0.121 0.365 0.673- 113 0.98 29 1.62
99 0.163 0.648 0.624- 114 0.98 10 1.64
100 0.719 0.458 0.762- 115 1.00 31 1.74
101 0.480 0.607 0.771- 116 1.08 31 2.00
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 0.614 0.230 0.562- 96 0.98
111 0.082 0.016 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.147 0.268 0.674- 98 0.98
114 0.113 0.615 0.657- 99 0.98
115 0.804 0.515 0.769- 100 1.00
116 0.528 0.580 0.811- 101 1.08
117 0.369 0.678 0.713- 94 0.95
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
0.303847950 0.088966660 0.609217030
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341852070 0.348788200 0.536926170
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.321356150 0.596662190 0.616379690
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341545610 0.840526200 0.538930030
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813108120 0.121669620 0.616656170
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.834028990 0.353325400 0.536113100
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.817382700 0.657381450 0.651994880
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.837076670 0.856092870 0.544967480
0.964899600 0.387847050 0.650564330
0.544027080 0.214687330 0.651313990
0.591400770 0.503113680 0.714305290
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.304755350 0.187720250 0.552590460
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.355732170 0.440753560 0.595597930
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193916660 0.406368820 0.514087220
0.262802610 0.072679470 0.356440280
0.151268270 0.073432280 0.637163640
0.009476160 0.147120430 0.336272340
0.896243060 0.230839700 0.657938200
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.375886900 0.687479320 0.561430070
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373560920 0.943578080 0.591797460
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182729480 0.866356770 0.519653080
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.929472340 0.542195790 0.677953170
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782517730 0.200294560 0.555874010
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917454770 0.429144910 0.586067660
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701815390 0.436521610 0.514582440
0.754273190 0.099930330 0.359976310
0.668147030 0.096670460 0.651198030
0.503729170 0.188385610 0.338070050
0.394044660 0.148727650 0.662817030
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.829015970 0.718682070 0.586071060
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885892500 0.978199010 0.593444960
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689327740 0.907792670 0.519311160
0.771688900 0.624455430 0.359925960
0.670770110 0.574101710 0.657341710
0.515654500 0.683876040 0.334365410
0.396560740 0.622545460 0.681405580
0.565270500 0.335977750 0.697183190
0.543298460 0.273173920 0.585408170
0.830205640 0.780741420 0.698981410
0.121034460 0.365465150 0.672622300
0.162571020 0.648325310 0.623866460
0.719429390 0.458356410 0.762322950
0.480029730 0.607425320 0.771405360
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
0.614309030 0.230358360 0.561601260
0.081603910 0.016376060 0.618760910
0.768883280 0.858770070 0.695135800
0.147187220 0.268443820 0.673779820
0.113376380 0.615010640 0.657498590
0.803611890 0.514718280 0.768861960
0.527815860 0.579561630 0.811216430
0.368852940 0.678056460 0.712764580
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
0.30384795 0.08896666 0.60921703
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34185207 0.34878820 0.53692617
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32135615 0.59666219 0.61637969
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34154561 0.84052620 0.53893003
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81310812 0.12166962 0.61665617
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83402899 0.35332540 0.53611310
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81738270 0.65738145 0.65199488
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83707667 0.85609287 0.54496748
0.96489960 0.38784705 0.65056433
0.54402708 0.21468733 0.65131399
0.59140077 0.50311368 0.71430529
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30475535 0.18772025 0.55259046
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35573217 0.44075356 0.59559793
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19391666 0.40636882 0.51408722
0.26280261 0.07267947 0.35644028
0.15126827 0.07343228 0.63716364
0.00947616 0.14712043 0.33627234
0.89624306 0.23083970 0.65793820
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37588690 0.68747932 0.56143007
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37356092 0.94357808 0.59179746
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18272948 0.86635677 0.51965308
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92947234 0.54219579 0.67795317
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78251773 0.20029456 0.55587401
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91745477 0.42914491 0.58606766
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70181539 0.43652161 0.51458244
0.75427319 0.09993033 0.35997631
0.66814703 0.09667046 0.65119803
0.50372917 0.18838561 0.33807005
0.39404466 0.14872765 0.66281703
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82901597 0.71868207 0.58607106
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88589250 0.97819901 0.59344496
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68932774 0.90779267 0.51931116
0.77168890 0.62445543 0.35992596
0.67077011 0.57410171 0.65734171
0.51565450 0.68387604 0.33436541
0.39656074 0.62254546 0.68140558
0.56527050 0.33597775 0.69718319
0.54329846 0.27317392 0.58540817
0.83020564 0.78074142 0.69898141
0.12103446 0.36546515 0.67262230
0.16257102 0.64832531 0.62386646
0.71942939 0.45835641 0.76232295
0.48002973 0.60742532 0.77140536
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
0.61430903 0.23035836 0.56160126
0.08160391 0.01637606 0.61876091
0.76888328 0.85877007 0.69513580
0.14718722 0.26844382 0.67377982
0.11337638 0.61501064 0.65749859
0.80361189 0.51471828 0.76886196
0.52781586 0.57956163 0.81121643
0.36885294 0.67805646 0.71276458
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96079166 0.86691960 14.27254163
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33111596 3.39870383 12.57893449
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.13139716 5.81406731 14.44034614
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32812972 8.19035626 12.62588029
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92318572 1.18558771 14.44682342
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12704537 3.44291576 12.55988615
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.96483859 6.40573521 15.27472741
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15674294 8.34204287 12.76732373
9.40229047 3.77930577 15.24121294
5.30117396 2.09198204 15.25877574
5.76279835 4.90250069 16.73451576
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.96963365 1.82920619 12.94591247
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.46636810 4.29484373 13.95347771
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88958599 3.95978782 12.04387088
2.56083273 0.70821201 8.35056882
1.47400643 0.71554763 14.92726587
0.09233874 1.43358855 7.87808077
8.73327917 2.24937591 15.41396561
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66276224 6.69901849 13.15300402
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64009714 9.19452676 13.86444152
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78057453 8.44205760 12.17426607
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.05707591 5.28332928 15.88286992
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62510317 1.95173429 13.02283843
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.93997286 4.18172533 13.73020560
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83871374 4.25360625 12.05547274
7.34987933 0.97375311 8.43340980
6.51063847 0.94198790 15.25605906
4.90849823 1.83568967 7.92019695
3.83969726 1.44924981 15.52826528
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.07819690 7.00306807 13.73028525
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63242001 9.53188418 13.90303862
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71703008 8.84582227 12.16625568
7.51958358 6.08489354 8.43223021
6.53619860 5.59423077 15.39999123
5.02470246 6.66390697 7.83340583
3.86421475 6.06628218 15.96375188
5.50817664 3.27387471 16.33338468
5.29407405 2.66189409 13.71475528
8.08978942 7.60779423 16.37551280
1.17939851 3.56120937 15.75798001
1.58414404 6.31748928 14.61574379
7.01035019 4.46637153 17.85945813
4.67756330 5.91894669 18.07223792
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
5.98602377 2.24468557 13.15701461
0.79517461 0.15957357 14.49613260
7.49224472 8.36813037 16.28541908
1.43423937 2.61580248 15.78509801
1.10477573 5.99286048 15.40366657
7.83065141 5.01557963 18.01265196
5.14320664 5.64743398 19.00491893
3.59422108 6.60719912 16.69842050
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4226023E+04 (-0.2384756E+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 = 45982.63628323
-Hartree energ DENC = -76111.25419969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.91777818
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02031324
eigenvalues EBANDS = -1917.35715828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.02293308 eV
energy without entropy = 4226.00261984 energy(sigma->0) = 4226.01616200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4650575E+04 (-0.4554180E+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 = 45982.63628323
-Hartree energ DENC = -76111.25419969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.91777818
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01793767
eigenvalues EBANDS = -6567.93020686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.55249107 eV
energy without entropy = -424.57042874 energy(sigma->0) = -424.55847029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5158915E+03 (-0.5136125E+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 = 45982.63628323
-Hartree energ DENC = -76111.25419969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.91777818
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01161045
eigenvalues EBANDS = -7083.81537478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.44398620 eV
energy without entropy = -940.45559666 energy(sigma->0) = -940.44785635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1245248E+02 (-0.1240507E+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 = 45982.63628323
-Hartree energ DENC = -76111.25419969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.91777818
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159850
eigenvalues EBANDS = -7096.26784132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.89646471 eV
energy without entropy = -952.90806320 energy(sigma->0) = -952.90033087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4056949E+00 (-0.4051671E+00)
number of electron 560.0000481 magnetization
augmentation part 51.8330816 magnetization
Broyden mixing:
rms(total) = 0.80847E+01 rms(broyden)= 0.80790E+01
rms(prec ) = 0.83977E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.63628323
-Hartree energ DENC = -76111.25419969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.91777818
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159835
eigenvalues EBANDS = -7096.67353606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.30215958 eV
energy without entropy = -953.31375794 energy(sigma->0) = -953.30602570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1076975E+03 (-0.4707492E+02)
number of electron 560.0000405 magnetization
augmentation part 42.1363833 magnetization
Broyden mixing:
rms(total) = 0.37429E+01 rms(broyden)= 0.37406E+01
rms(prec ) = 0.37757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1276
1.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.63628323
-Hartree energ DENC = -77418.98241933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.59548082
PAW double counting = 45671.35419905 -45274.56015166
entropy T*S EENTRO = 0.01163399
eigenvalues EBANDS = -5741.37686085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60466376 eV
energy without entropy = -845.61629775 energy(sigma->0) = -845.60854176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4521709E+00 (-0.1422680E+01)
number of electron 560.0000402 magnetization
augmentation part 41.5015203 magnetization
Broyden mixing:
rms(total) = 0.14594E+01 rms(broyden)= 0.14592E+01
rms(prec ) = 0.14876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
1.2717 1.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.63628323
-Hartree energ DENC = -77624.36027964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.22201416
PAW double counting = 64888.76381438 -64491.51054217
entropy T*S EENTRO = 0.01422583
eigenvalues EBANDS = -5546.63517966
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.15249288 eV
energy without entropy = -845.16671871 energy(sigma->0) = -845.15723482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3377196E+00 (-0.9161615E-01)
number of electron 560.0000404 magnetization
augmentation part 41.6902462 magnetization
Broyden mixing:
rms(total) = 0.59929E+00 rms(broyden)= 0.59927E+00
rms(prec ) = 0.61681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
1.0833 1.0833 2.5028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.63628323
-Hartree energ DENC = -77726.79098341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.25046923
PAW double counting = 74759.38358680 -74362.19179386
entropy T*S EENTRO = 0.01326549
eigenvalues EBANDS = -5447.83277176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.81477329 eV
energy without entropy = -844.82803878 energy(sigma->0) = -844.81919512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.5304090E-01 (-0.4121576E-01)
number of electron 560.0000404 magnetization
augmentation part 41.6289300 magnetization
Broyden mixing:
rms(total) = 0.87294E-01 rms(broyden)= 0.87252E-01
rms(prec ) = 0.99158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
2.5111 1.0371 1.0371 1.4203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.63628323
-Hartree energ DENC = -77855.84310862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.03407051
PAW double counting = 82532.09953039 -82135.41801635
entropy T*S EENTRO = 0.01352467
eigenvalues EBANDS = -5324.00118722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.76173239 eV
energy without entropy = -844.77525706 energy(sigma->0) = -844.76624061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1609012E-02 (-0.6835006E-02)
number of electron 560.0000403 magnetization
augmentation part 41.5843915 magnetization
Broyden mixing:
rms(total) = 0.56656E-01 rms(broyden)= 0.56622E-01
rms(prec ) = 0.66633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
2.5550 1.6662 1.0215 1.0215 0.7040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.63628323
-Hartree energ DENC = -77882.79396435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.62079846
PAW double counting = 82058.58214958 -81661.87637687
entropy T*S EENTRO = 0.01379246
eigenvalues EBANDS = -5297.65997687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.76012337 eV
energy without entropy = -844.77391583 energy(sigma->0) = -844.76472086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.4380853E-02 (-0.7334643E-03)
number of electron 560.0000403 magnetization
augmentation part 41.5971712 magnetization
Broyden mixing:
rms(total) = 0.32254E-01 rms(broyden)= 0.32251E-01
rms(prec ) = 0.42959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
2.4815 2.2907 1.0256 1.0256 1.0111 1.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.63628323
-Hartree energ DENC = -77896.13348675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.75194298
PAW double counting = 81880.31750920 -81483.53005862
entropy T*S EENTRO = 0.01375415
eigenvalues EBANDS = -5284.52885771
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.75574252 eV
energy without entropy = -844.76949668 energy(sigma->0) = -844.76032724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.3995293E-02 (-0.6899016E-03)
number of electron 560.0000403 magnetization
augmentation part 41.5972017 magnetization
Broyden mixing:
rms(total) = 0.12411E-01 rms(broyden)= 0.12399E-01
rms(prec ) = 0.23050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4930
2.9053 2.5063 1.1420 1.1420 0.9121 0.9215 0.9215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.63628323
-Hartree energ DENC = -77916.49612768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.90341391
PAW double counting = 81551.06738976 -81154.21325070
entropy T*S EENTRO = 0.01375913
eigenvalues EBANDS = -5264.38038587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.75174723 eV
energy without entropy = -844.76550636 energy(sigma->0) = -844.75633361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1931447E-03 (-0.3932404E-03)
number of electron 560.0000403 magnetization
augmentation part 41.6023127 magnetization
Broyden mixing:
rms(total) = 0.13612E-01 rms(broyden)= 0.13606E-01
rms(prec ) = 0.19021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4916
3.0558 2.5380 1.1225 1.1225 1.1494 1.1494 0.8978 0.8978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.63628323
-Hartree energ DENC = -77931.42932700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.98520845
PAW double counting = 81472.57462956 -81075.67465894
entropy T*S EENTRO = 0.01377217
eigenvalues EBANDS = -5249.57501884
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.75194037 eV
energy without entropy = -844.76571255 energy(sigma->0) = -844.75653110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3002758E-02 (-0.2760863E-03)
number of electron 560.0000403 magnetization
augmentation part 41.6005696 magnetization
Broyden mixing:
rms(total) = 0.90192E-02 rms(broyden)= 0.90101E-02
rms(prec ) = 0.12771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5949
3.5356 2.3590 2.3590 1.0813 1.0813 0.9984 0.9984 0.9705 0.9705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.63628323
-Hartree energ DENC = -77941.60519321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.02427666
PAW double counting = 81517.50154961 -81120.60065315
entropy T*S EENTRO = 0.01377589
eigenvalues EBANDS = -5239.44215316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.75494313 eV
energy without entropy = -844.76871902 energy(sigma->0) = -844.75953509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4821887E-02 (-0.1055453E-03)
number of electron 560.0000403 magnetization
augmentation part 41.6005705 magnetization
Broyden mixing:
rms(total) = 0.37119E-02 rms(broyden)= 0.37059E-02
rms(prec ) = 0.57631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7310
4.9741 2.8141 2.4909 1.0802 1.0802 1.1006 1.1006 0.9002 0.8847 0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.63628323
-Hartree energ DENC = -77952.96853492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.05730878
PAW double counting = 81603.73342658 -81206.83330354
entropy T*S EENTRO = 0.01378956
eigenvalues EBANDS = -5228.11590571
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.75976502 eV
energy without entropy = -844.77355458 energy(sigma->0) = -844.76436154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2735830E-02 (-0.7284138E-04)
number of electron 560.0000403 magnetization
augmentation part 41.5978170 magnetization
Broyden mixing:
rms(total) = 0.37403E-02 rms(broyden)= 0.37377E-02
rms(prec ) = 0.43784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6790
5.3827 2.7668 2.4845 1.0437 1.0437 1.0896 1.0896 0.9650 0.8971 0.8529
0.8529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.63628323
-Hartree energ DENC = -77958.62101402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.07243915
PAW double counting = 81623.03343779 -81226.14150694
entropy T*S EENTRO = 0.01378503
eigenvalues EBANDS = -5222.47309608
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.76250085 eV
energy without entropy = -844.77628588 energy(sigma->0) = -844.76709586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.8532820E-03 (-0.1212464E-04)
number of electron 560.0000403 magnetization
augmentation part 41.5982744 magnetization
Broyden mixing:
rms(total) = 0.23627E-02 rms(broyden)= 0.23619E-02
rms(prec ) = 0.29189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7059
5.5671 2.7592 2.5120 1.3174 1.3174 1.0346 1.0346 1.0880 1.0880 0.9452
0.9452 0.8622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.63628323
-Hartree energ DENC = -77959.39432702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.06914468
PAW double counting = 81607.38302691 -81210.48923642
entropy T*S EENTRO = 0.01378519
eigenvalues EBANDS = -5221.69920169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.76335413 eV
energy without entropy = -844.77713932 energy(sigma->0) = -844.76794919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.8933816E-03 (-0.4376155E-05)
number of electron 560.0000403 magnetization
augmentation part 41.5984700 magnetization
Broyden mixing:
rms(total) = 0.12548E-02 rms(broyden)= 0.12542E-02
rms(prec ) = 0.16986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8328
6.9472 3.0731 2.5312 2.2102 0.9707 0.9707 1.1842 1.1206 1.1206 0.9710
0.9710 0.8367 0.9189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.63628323
-Hartree energ DENC = -77960.05374179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.06561168
PAW double counting = 81601.78676014 -81204.89338672
entropy T*S EENTRO = 0.01378732
eigenvalues EBANDS = -5221.03673237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.76424751 eV
energy without entropy = -844.77803483 energy(sigma->0) = -844.76884329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) :-0.7159435E-03 (-0.3461055E-05)
number of electron 560.0000403 magnetization
augmentation part 41.5985658 magnetization
Broyden mixing:
rms(total) = 0.99773E-03 rms(broyden)= 0.99729E-03
rms(prec ) = 0.11584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8242
7.1530 3.1538 2.4663 2.4663 0.9991 0.9991 1.2247 1.2247 1.0675 0.9767
0.9767 0.9268 0.9522 0.9522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.63628323
-Hartree energ DENC = -77960.70670153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.06158222
PAW double counting = 81594.27709219 -81197.38451180
entropy T*S EENTRO = 0.01378737
eigenvalues EBANDS = -5220.37966613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.76496346 eV
energy without entropy = -844.77875082 energy(sigma->0) = -844.76955925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.1382087E-03 (-0.2229279E-05)
number of electron 560.0000403 magnetization
augmentation part 41.5984639 magnetization
Broyden mixing:
rms(total) = 0.71083E-03 rms(broyden)= 0.71020E-03
rms(prec ) = 0.81605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8086
7.5138 3.2541 2.6073 2.4574 1.0990 1.0990 1.2166 1.2166 1.0898 1.0898
0.9335 0.9335 0.8919 0.8633 0.8633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.63628323
-Hartree energ DENC = -77960.78689982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.06265413
PAW double counting = 81592.26748568 -81195.37494968
entropy T*S EENTRO = 0.01378775
eigenvalues EBANDS = -5220.30063396
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.76510167 eV
energy without entropy = -844.77888942 energy(sigma->0) = -844.76969758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7484484E-04 (-0.4598748E-06)
number of electron 560.0000403 magnetization
augmentation part 41.5985603 magnetization
Broyden mixing:
rms(total) = 0.46851E-03 rms(broyden)= 0.46840E-03
rms(prec ) = 0.54494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8608
7.8685 3.6941 2.7482 2.4936 1.5287 1.5287 0.9736 0.9736 1.0737 1.0737
1.1095 1.1095 0.9397 0.9397 0.9039 0.8146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.63628323
-Hartree energ DENC = -77960.78425786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.06205204
PAW double counting = 81592.07809910 -81195.18501593
entropy T*S EENTRO = 0.01378809
eigenvalues EBANDS = -5220.30329616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.76517651 eV
energy without entropy = -844.77896460 energy(sigma->0) = -844.76977254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.6137299E-04 (-0.7337443E-06)
number of electron 560.0000403 magnetization
augmentation part 41.5985515 magnetization
Broyden mixing:
rms(total) = 0.34490E-03 rms(broyden)= 0.34455E-03
rms(prec ) = 0.37837E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8618
8.0374 4.2123 2.8148 2.4711 1.5385 1.5385 1.0764 1.0764 0.9402 0.9402
1.1641 1.1641 1.0099 1.0099 0.8870 0.8847 0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.63628323
-Hartree energ DENC = -77960.82014464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.06258660
PAW double counting = 81591.88305882 -81194.98962358
entropy T*S EENTRO = 0.01378867
eigenvalues EBANDS = -5220.26835798
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.76523788 eV
energy without entropy = -844.77902656 energy(sigma->0) = -844.76983411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1193849E-04 (-0.3506289E-06)
number of electron 560.0000403 magnetization
augmentation part 41.5985115 magnetization
Broyden mixing:
rms(total) = 0.37190E-03 rms(broyden)= 0.37180E-03
rms(prec ) = 0.39597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8277
8.0282 4.4307 2.8133 2.4616 1.8646 1.2133 1.2133 1.3076 1.3076 0.9327
0.9327 1.0342 1.0342 0.9510 0.9510 0.8424 0.8424 0.7371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.63628323
-Hartree energ DENC = -77960.83586376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.06336815
PAW double counting = 81592.87853955 -81195.98511145
entropy T*S EENTRO = 0.01378905
eigenvalues EBANDS = -5220.25342558
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.76524982 eV
energy without entropy = -844.77903887 energy(sigma->0) = -844.76984617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3383248E-05 (-0.1138150E-06)
number of electron 560.0000403 magnetization
augmentation part 41.5985115 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45982.63628323
-Hartree energ DENC = -77960.83143634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.06343931
PAW double counting = 81593.36382551 -81196.47035325
entropy T*S EENTRO = 0.01378885
eigenvalues EBANDS = -5220.25797151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.76525320 eV
energy without entropy = -844.77904206 energy(sigma->0) = -844.76984949
--------------------------------------------------------------------------------------------------------
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 -90.2408 2 -90.2686 3 -90.1347 4 -89.9946 5 -90.0127
6 -90.2273 7 -90.3906 8 -90.1422 9 -90.2178 10 -90.2224
11 -89.9714 12 -90.3303 13 -90.2160 14 -90.1646 15 -90.3779
16 -90.2471 17 -90.9818 18 -90.0077 19 -90.2896 20 -90.1969
21 -90.2839 22 -90.1749 23 -90.1480 24 -90.4987 25 -89.9899
26 -90.4646 27 -90.1935 28 -91.0783 29 -90.6243 30 -90.3274
31 -90.8354 32 -75.5000 33 -76.2176 34 -76.1391 35 -75.9810
36 -76.5131 37 -76.0470 38 -76.1346 39 -75.8851 40 -76.0847
41 -76.1891 42 -76.0927 43 -75.7118 44 -76.1451 45 -76.2204
46 -76.1481 47 -76.4783 48 -75.5275 49 -75.9455 50 -76.0948
51 -76.0247 52 -76.4930 53 -76.1483 54 -76.1476 55 -76.1489
56 -76.0748 57 -76.2142 58 -76.0747 59 -76.2517 60 -76.0842
61 -76.0435 62 -76.2847 63 -75.5288 64 -76.4025 65 -76.1211
66 -76.7393 67 -76.5599 68 -76.3345 69 -76.1037 70 -76.4137
71 -76.0946 72 -76.2430 73 -76.0771 74 -76.3935 75 -76.2134
76 -76.5647 77 -76.2388 78 -76.2066 79 -75.5551 80 -76.0267
81 -76.0830 82 -76.4101 83 -76.5534 84 -76.1500 85 -76.1442
86 -76.7745 87 -76.0745 88 -76.4221 89 -76.0617 90 -76.3244
91 -76.1307 92 -75.9789 93 -76.1459 94 -76.4785 95 -76.0540
96 -76.2373 97 -76.1493 98 -76.1862 99 -75.8358 100 -75.1189
101 -75.1284 102 -38.9876 103 -40.7330 104 -39.0268 105 -40.7037
106 -38.9981 107 -40.7696 108 -39.0312 109 -40.7652 110 -40.2546
111 -40.2188 112 -40.4116 113 -40.0499 114 -39.8895 115 -39.2065
116 -38.2437 117 -40.5854
E-fermi : -1.5314 XC(G=0): -6.1471 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8040 2.00000
3 -21.6685 2.00000
4 -21.5999 2.00000
5 -21.5439 2.00000
6 -21.4629 2.00000
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250 -3.1920 2.00000
251 -3.1534 2.00000
252 -3.1516 2.00000
253 -3.1170 2.00000
254 -3.0955 2.00000
255 -3.0803 2.00000
256 -3.0623 2.00000
257 -3.0598 2.00000
258 -3.0476 2.00000
259 -3.0279 2.00000
260 -3.0056 2.00000
261 -2.9824 2.00000
262 -2.9736 2.00000
263 -2.9524 2.00000
264 -2.9332 2.00000
265 -2.8713 2.00000
266 -2.8463 2.00000
267 -2.8103 2.00000
268 -2.7920 2.00000
269 -2.7807 2.00000
270 -2.7293 2.00000
271 -2.6641 2.00000
272 -2.6578 2.00000
273 -2.6322 2.00000
274 -2.6093 2.00000
275 -2.5927 2.00000
276 -2.5371 2.00000
277 -2.4677 2.00000
278 -2.4265 2.00000
279 -1.9830 2.00638
280 -1.6979 1.99571
281 2.5286 -0.00000
282 3.0720 -0.00000
283 3.3665 -0.00000
284 3.7833 -0.00000
285 4.3602 0.00000
286 4.3800 0.00000
287 4.4005 0.00000
288 4.4705 0.00000
289 4.6433 0.00000
290 4.7395 0.00000
291 4.8629 0.00000
292 4.9754 0.00000
293 5.0946 0.00000
294 5.1979 0.00000
295 5.2421 0.00000
296 5.2961 0.00000
297 5.3406 0.00000
298 5.3620 0.00000
299 5.4503 0.00000
300 5.4718 0.00000
301 5.5472 0.00000
302 5.6274 0.00000
303 5.7510 0.00000
304 5.8064 0.00000
305 5.8342 0.00000
306 5.9277 0.00000
307 5.9660 0.00000
308 6.0474 0.00000
309 6.0560 0.00000
310 6.1524 0.00000
311 6.1849 0.00000
312 6.2137 0.00000
313 6.2417 0.00000
314 6.2820 0.00000
315 6.3294 0.00000
316 6.3416 0.00000
317 6.3657 0.00000
318 6.3886 0.00000
319 6.4426 0.00000
320 6.4749 0.00000
321 6.5435 0.00000
322 6.5522 0.00000
323 6.5972 0.00000
324 6.6101 0.00000
325 6.6348 0.00000
326 6.6651 0.00000
327 6.7179 0.00000
328 6.7412 0.00000
329 6.7832 0.00000
330 6.8133 0.00000
331 6.8214 0.00000
332 6.8490 0.00000
333 6.8684 0.00000
334 6.9020 0.00000
335 6.9496 0.00000
336 6.9728 0.00000
337 6.9990 0.00000
338 7.0340 0.00000
339 7.0523 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2185 2.00000
2 -21.7735 2.00000
3 -21.7119 2.00000
4 -21.6309 2.00000
5 -21.5406 2.00000
6 -21.4925 2.00000
7 -21.4524 2.00000
8 -21.3937 2.00000
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333 6.9185 0.00000
334 6.9400 0.00000
335 6.9517 0.00000
336 6.9761 0.00000
337 7.0050 0.00000
338 7.0242 0.00000
339 7.0747 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.202 26.795 -0.002 -0.001 -0.001 -0.003 -0.002 -0.002
26.795 37.397 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.986 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.003 -0.005 7.986 -0.000 0.000 14.904 -0.001 0.000
-0.002 -0.002 -0.000 7.986 -0.000 -0.001 14.903 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.903
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.201 0.012 0.073 -0.082 -0.007 -0.032
-7.077 3.881 -0.119 -0.007 -0.041 0.047 0.004 0.019
0.201 -0.119 5.979 0.058 -0.117 -1.968 -0.015 0.045
0.012 -0.007 0.058 6.439 0.020 -0.015 -2.147 -0.009
0.073 -0.041 -0.117 0.020 5.974 0.045 -0.009 -1.964
-0.082 0.047 -1.968 -0.015 0.045 0.667 0.005 -0.017
-0.007 0.004 -0.015 -2.147 -0.009 0.005 0.735 0.003
-0.032 0.019 0.045 -0.009 -1.964 -0.017 0.003 0.666
------------------------ 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 57468.82694 57587.17090-69073.55020 -17.18124 317.38897 -164.74758
Hartree 67547.25135 67288.08159-56874.49486 20.34237 324.12193 -75.24785
E(xc) -2609.03318 -2607.18151 -2608.62396 0.74856 -0.08300 -0.28603
Local ************************118053.27942 15.87591 -647.26912 200.95859
n-local -803.31636 -794.42633 -780.14608 -10.05779 -2.34592 -2.86925
augment 336.70238 330.60342 328.71941 0.21823 0.48505 2.76115
Kinetic 10548.96325 10452.74525 10421.46853 0.02860 6.46215 40.19517
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.1081131 -32.0519951 -49.7505633 9.9746448 -1.2399376 0.7642100
in kB -16.6434252 -23.0851814 -35.8324271 7.1841545 -0.8930547 0.5504158
external PRESSURE = -25.1870112 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.813E+02 -.145E+03 -.683E+03 -.941E+02 0.167E+03 0.656E+03 0.129E+02 -.226E+02 0.274E+02 -.482E-04 -.138E-03 0.732E-03
-.852E+02 0.745E+02 -.910E+03 0.748E+02 -.105E+03 0.922E+03 0.106E+02 0.314E+02 -.122E+02 0.327E-03 -.484E-03 0.752E-03
0.106E+03 -.116E+03 -.823E+03 -.128E+03 0.132E+03 0.810E+03 0.253E+02 -.184E+02 0.148E+02 -.144E-03 -.358E-03 0.381E-03
-.121E+02 -.496E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.118E-03 0.271E-03 0.726E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.206E-03 -.242E-03 0.309E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.154E-03 0.306E-03 0.137E-03
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.188E-03 0.557E-05 0.290E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 0.120E-03 0.242E-03 0.120E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.543E-04 -.226E-03 0.299E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 0.120E-03 0.292E-03 0.212E-03
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.585E-04 0.200E-05 0.323E-03
-.292E+02 0.389E+02 -.273E+02 0.347E+02 -.421E+02 0.226E+02 -.545E+01 0.323E+01 0.464E+01 0.861E-05 0.968E-05 0.892E-04
0.454E+02 0.541E+02 -.950E+02 -.512E+02 -.587E+02 0.916E+02 0.576E+01 0.463E+01 0.340E+01 -.485E-04 0.704E-04 0.306E-04
0.483E+02 -.749E+02 -.146E+03 -.533E+02 0.816E+02 0.145E+03 0.503E+01 -.661E+01 0.522E+00 -.722E-04 0.715E-04 0.210E-04
-.255E+02 0.746E+02 -.161E+03 0.278E+02 -.824E+02 0.161E+03 -.229E+01 0.781E+01 -.345E+00 -.530E-04 -.647E-04 0.151E-03
0.261E+02 -.358E+01 -.196E+03 -.303E+02 0.106E+01 0.202E+03 0.416E+01 0.257E+01 -.648E+01 -.968E-04 -.763E-04 0.216E-03
-.781E+02 -.410E+02 -.159E+03 0.830E+02 0.445E+02 0.160E+03 -.625E+01 -.389E+01 -.128E+01 0.307E-04 -.967E-04 0.436E-04
-.163E+02 0.528E+01 -.172E+03 0.174E+02 -.582E+01 0.174E+03 -.238E+01 0.139E+01 -.494E+01 -.277E-04 -.677E-04 -.129E-03
0.435E+02 -.751E+02 -.197E+03 -.463E+02 0.807E+02 0.205E+03 0.232E+01 -.503E+01 -.716E+01 0.134E-04 -.244E-04 0.139E-03
-----------------------------------------------------------------------------------------------
-.891E+02 -.858E+02 0.382E+02 0.554E-12 -.128E-12 -.259E-11 0.891E+02 0.858E+02 -.382E+02 0.231E-02 -.530E-02 0.373E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.008413 0.074994 0.141682
3.59852 1.21201 7.19910 -0.069983 -0.058568 -0.003429
2.96079 0.86692 14.27254 -0.100683 -0.025684 -0.003891
0.93550 3.87752 3.50982 -0.001476 -0.035521 0.033813
0.86725 3.72603 10.84013 -0.153016 0.402573 -0.519885
3.38170 3.61775 5.35951 -0.005919 0.016668 -0.023517
3.33112 3.39870 12.57893 0.047443 0.092307 0.120339
1.21249 6.15458 8.95201 -0.093822 -0.195159 0.251458
3.65594 6.08705 7.18763 -0.018920 0.009301 0.101290
3.13140 5.81407 14.44035 0.033600 0.371504 0.417653
1.06302 8.73520 3.43736 0.003940 -0.002041 0.027175
0.81718 8.54004 10.86348 0.269346 -0.120512 -0.031057
3.46113 8.49872 5.35635 -0.012962 -0.034179 -0.024823
3.32813 8.19036 12.62588 -0.031644 -0.019189 -0.031243
6.04509 1.69179 9.06343 0.030308 -0.047849 -0.142082
8.42924 0.96791 7.22369 0.067829 -0.026700 -0.037817
7.92319 1.18559 14.44682 0.063587 0.089751 0.059211
5.77098 3.59982 3.48316 0.048128 -0.010627 0.054240
5.80366 4.14238 10.80307 -0.181978 0.827487 -0.151244
8.20936 3.39079 5.37960 0.028975 0.036792 -0.022445
8.12705 3.44292 12.55989 -0.117274 0.008567 0.050054
6.11699 6.61877 9.02632 -0.060692 -0.057455 0.168841
8.49158 5.89577 7.15046 0.042696 0.028832 0.076113
7.96484 6.40574 15.27473 -0.435367 -0.356163 0.140505
5.84218 8.47711 3.46119 0.041526 0.001768 0.060789
5.70641 9.01642 10.85556 0.404376 -0.663510 0.655855
8.30775 8.28976 5.30811 -0.000472 0.014639 -0.042050
8.15674 8.34204 12.76732 -0.045490 0.033723 0.038468
9.40229 3.77931 15.24121 -0.198455 0.020806 0.121844
5.30117 2.09198 15.25878 0.063216 0.484717 0.319873
5.76280 4.90250 16.73452 0.617407 0.285552 2.478568
0.65333 0.17188 2.42458 -0.010528 -0.010451 -0.003837
0.74994 0.30361 10.27605 -0.120311 0.024469 -0.105864
2.89341 2.36961 6.29161 0.000967 0.024455 0.006424
2.96963 1.82921 12.94591 -0.003551 0.038509 0.000559
1.46045 2.64167 2.52413 0.007675 0.032893 -0.013051
1.47769 2.71859 9.72552 -0.020527 -0.154550 -0.108074
4.03057 4.79419 6.27937 0.020291 -0.088024 -0.033531
3.46637 4.29484 13.95348 0.066396 0.532731 0.531536
4.48867 3.03385 4.31613 0.036138 -0.019858 -0.019499
4.32554 3.67707 11.26406 -0.485712 -0.664702 1.323184
2.12600 4.26732 4.55778 -0.048919 0.021656 -0.009859
1.88959 3.95979 12.04387 0.047134 0.025550 0.053576
2.56083 0.70821 8.35057 0.040313 -0.003655 -0.043860
1.47401 0.71555 14.92727 -0.011457 -0.013639 -0.018538
0.09234 1.43359 7.87808 -0.040653 0.023635 -0.057389
8.73328 2.24938 15.41397 0.008932 -0.000601 -0.045416
0.45069 5.09392 2.57366 -0.007287 -0.002654 0.002975
0.64666 5.15975 10.10701 -0.230051 0.141037 -0.413959
2.96019 7.25541 6.28748 -0.016489 0.062753 -0.036386
3.66276 6.69902 13.15300 0.017535 -0.132150 0.454475
1.57142 7.45479 2.50207 0.003827 -0.011311 -0.007902
1.35941 7.60751 9.65855 -0.027084 0.099919 0.008910
4.06550 9.69238 6.28906 0.021842 -0.043927 -0.007729
3.64010 9.19453 13.86444 0.010333 -0.012360 0.011280
4.59993 7.91068 4.35144 0.027524 0.002212 -0.003413
4.24174 8.50351 11.33393 0.355071 0.166103 -0.377603
2.23129 9.13437 4.50555 -0.034393 0.023207 -0.003354
1.78057 8.44206 12.17427 0.021154 -0.019009 0.023446
2.65578 5.64968 8.40041 0.061873 0.022373 -0.089199
0.23574 6.28246 7.66394 -0.020535 0.058522 -0.092721
9.05708 5.28333 15.88287 0.025243 0.019887 -0.007748
5.39286 9.64919 2.45196 0.008808 -0.015038 -0.012151
5.56414 0.80571 10.34677 0.084593 -0.042113 0.208275
7.92117 1.92295 6.01240 -0.026582 0.038388 0.011203
7.62510 1.95173 13.02284 0.009295 -0.033394 -0.002462
6.29447 2.33133 2.54012 -0.013086 0.015741 -0.010167
6.37552 3.18754 9.61375 0.064624 -0.074596 0.142940
8.52188 4.35878 6.64657 -0.006676 -0.103141 -0.064283
8.93997 4.18173 13.73021 0.056611 0.042209 -0.012122
9.45771 3.23266 4.35854 0.069883 -0.026431 -0.029623
9.17844 3.20512 11.41567 1.229612 -0.315320 -1.883144
6.93539 3.97313 4.56129 -0.060397 0.016649 -0.015820
6.83871 4.25361 12.05547 -0.040766 0.013912 -0.051483
7.34988 0.97375 8.43341 -0.073423 0.022449 0.045035
6.51064 0.94199 15.25606 -0.021104 -0.076882 -0.020202
4.90850 1.83569 7.92020 0.048509 0.009750 0.049252
3.83970 1.44925 15.52827 -0.163707 -0.203800 -0.051249
5.35614 4.78866 2.48025 -0.007054 0.007251 -0.034302
5.68422 5.66589 10.26642 -0.183759 0.060600 -0.353360
8.00619 6.80270 5.89388 -0.029824 0.050238 -0.026094
8.07820 7.00307 13.73029 0.077307 0.026472 -0.074971
6.33458 7.19421 2.52223 0.006721 0.008216 -0.010207
6.27448 8.11851 9.63065 -0.008525 0.096251 -0.099208
8.62408 9.22829 6.60010 0.011192 -0.042808 -0.012575
8.63242 9.53188 13.90304 -0.000311 0.032439 0.000040
9.55504 8.15649 4.28762 0.074410 -0.023726 -0.015247
9.08290 8.09782 11.38952 -0.720891 0.267791 1.693638
7.03777 8.88650 4.49301 -0.075252 0.046271 -0.033837
6.71703 8.84582 12.16626 -0.055327 0.016434 -0.044283
7.51958 6.08489 8.43223 -0.008299 -0.012275 -0.039150
6.53620 5.59423 15.39999 -0.976642 0.070343 0.682995
5.02470 6.66391 7.83341 -0.018129 0.017915 -0.078234
3.86421 6.06628 15.96375 0.626194 -1.892741 -3.690175
5.50818 3.27387 16.33338 -0.577844 1.534905 0.195049
5.29407 2.66189 13.71476 -0.070391 -0.021131 -0.159337
8.08979 7.60779 16.37551 0.091502 0.077599 0.074535
1.17940 3.56121 15.75798 0.083266 0.024495 -0.027542
1.58414 6.31749 14.61574 0.076595 -0.097760 0.069170
7.01035 4.46637 17.85946 0.158681 1.013652 -0.297594
4.67756 5.91895 18.07224 3.479931 -2.780540 1.263346
0.96103 1.11568 2.52083 0.002369 -0.015999 -0.008060
1.90207 2.92574 1.70741 0.007053 -0.015668 0.004468
0.89076 5.98822 2.57460 0.008413 0.004927 -0.002571
2.00258 7.70348 1.66802 -0.000430 -0.011163 0.019907
5.72800 0.84158 2.53904 0.005156 -0.011914 -0.023214
6.67070 2.59686 1.68494 0.003245 -0.011173 0.007076
5.73064 5.71084 2.54542 0.014681 0.015484 -0.003304
6.72419 7.44694 1.66909 0.008055 -0.016695 0.014424
5.98602 2.24469 13.15701 0.028047 -0.014978 -0.062965
0.79517 0.15957 14.49613 -0.014771 0.005000 0.001747
7.49224 8.36813 16.28542 -0.014540 0.030634 0.014422
1.43424 2.61580 15.78510 0.020751 -0.032735 0.007535
1.10478 5.99286 15.40367 -0.082197 0.051124 -0.015905
7.83065 5.01558 18.01265 -1.272420 -0.397096 -0.384913
5.14321 5.64743 19.00492 -1.332746 0.853161 -2.966905
3.59422 6.60720 16.69842 -0.420981 0.528973 0.909883
-----------------------------------------------------------------------------------
total drift: -0.013750 -0.042031 0.049199
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.7652532049 eV
energy without entropy= -844.7790420551 energy(sigma->0) = -844.76984949
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.503 2.122
4 0.627 0.982 0.503 2.113
5 0.623 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.604 0.922 0.468 1.995
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.941 0.460 2.020
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.626 0.995 0.523 2.144
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.036 0.561 2.235
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.935 0.460 2.013
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.896 0.437 1.933
29 0.622 0.952 0.470 2.044
30 0.628 0.981 0.501 2.110
31 0.594 0.777 0.323 1.694
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.234 2.989 0.006 4.229
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.239 2.981 0.006 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.242 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.240
70 1.242 3.000 0.007 4.248
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.262
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.974 0.008 4.226
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.970 0.004 4.203
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.239 2.950 0.006 4.195
93 1.231 3.007 0.005 4.242
94 1.232 2.973 0.009 4.213
95 1.230 2.972 0.004 4.207
96 1.246 2.982 0.011 4.239
97 1.243 2.957 0.011 4.211
98 1.246 2.958 0.011 4.215
99 1.246 2.957 0.011 4.213
100 1.245 2.910 0.009 4.164
101 1.270 2.782 0.007 4.059
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.146 0.005 0.000 0.151
116 0.132 0.003 0.000 0.135
117 0.153 0.007 0.000 0.160
--------------------------------------------------
tot 108.09 238.84 15.92 362.85
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1047.822
User time (sec): 853.936
System time (sec): 193.886
Elapsed time (sec): 1047.751
Maximum memory used (kb): 942128.
Average memory used (kb): N/A
Minor page faults: 303488
Major page faults: 0
Voluntary context switches: 21985