./iterations/neb0_image07_iter19_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 01:44:14
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 0.303 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 0.343 0.350 0.538- 43 1.64 39 1.66 35 1.66 41 1.68
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 0.598 0.617- 39 1.62 99 1.63 51 1.63 94 1.65
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.840 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 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 0.814 0.655 0.652- 97 1.65 92 1.66 82 1.68 62 1.69
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 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.544 0.219 0.652- 95 1.63 78 1.64 96 1.66 76 1.69
31 0.585 0.511 0.719- 101 1.67 100 1.69 95 1.71 92 1.74
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 0.188 0.553- 3 1.64 7 1.66
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 0.443 0.597- 10 1.62 7 1.66
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.68
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 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 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.688 0.563- 14 1.62 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.62 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 0.928 0.541 0.678- 29 1.67 24 1.69
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 0.918 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 0.514- 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 1.69
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 30 1.64 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 0.830 0.718 0.586- 28 1.65 24 1.68
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 0.663 0.577 0.658- 24 1.66 31 1.74
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.399 0.620 0.679- 117 0.94 10 1.65
95 0.559 0.346 0.697- 30 1.63 31 1.71
96 0.543 0.272 0.585- 110 0.98 30 1.66
97 0.831 0.781 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.163 0.648 0.624- 114 0.97 10 1.63
100 0.713 0.465 0.764- 115 0.97 31 1.69
101 0.491 0.595 0.768- 116 0.98 31 1.67
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.615 0.230 0.561- 96 0.98
111 0.081 0.016 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.114 0.615 0.658- 99 0.97
115 0.796 0.519 0.769- 100 0.97
116 0.520 0.587 0.808- 101 0.98
117 0.372 0.667 0.712- 94 0.94
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
0.303348660 0.088747550 0.609027150
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342534570 0.349916660 0.537740440
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.320977070 0.597946140 0.616654560
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341867560 0.839735400 0.539074730
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813319070 0.121997450 0.616789780
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833803380 0.353380390 0.536184270
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.813703990 0.655424780 0.652185770
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.837115360 0.856238390 0.545032230
0.964350860 0.387827200 0.650732040
0.543517590 0.218795830 0.652008540
0.585198800 0.511105440 0.719472070
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.304198430 0.187956540 0.552558130
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356464650 0.442913210 0.596581290
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194493460 0.406666710 0.514061560
0.262802610 0.072679470 0.356440280
0.151045980 0.072944000 0.637220600
0.009476160 0.147120430 0.336272340
0.896327940 0.230967810 0.658023630
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.376318350 0.687688090 0.562590380
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373857560 0.943624480 0.591723660
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.183036980 0.865949270 0.519626970
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.928281200 0.541479850 0.678338290
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782905290 0.200140210 0.555895000
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918258950 0.429164660 0.585990080
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701931090 0.436551120 0.514423660
0.754273190 0.099930330 0.359976310
0.667681370 0.097102280 0.651216020
0.503729170 0.188385610 0.338070050
0.393588950 0.147901810 0.662695300
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.830274490 0.718386650 0.585938160
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885954530 0.978496400 0.593487840
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689359340 0.907745810 0.519167850
0.771688900 0.624455430 0.359925960
0.663273470 0.576997480 0.658475420
0.515654500 0.683876040 0.334365410
0.398652520 0.620112910 0.678624840
0.558911340 0.345950880 0.696827540
0.542565180 0.272283690 0.584672580
0.830594230 0.780794680 0.699091930
0.121259490 0.365631750 0.672675200
0.162713470 0.647622990 0.624432920
0.713278900 0.464896330 0.763988310
0.491292290 0.594780410 0.768074380
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
0.614518650 0.229672300 0.561138830
0.081461910 0.015956170 0.618815490
0.768652390 0.858542340 0.695116500
0.147612370 0.268564350 0.673990330
0.113802530 0.614992520 0.658068440
0.795781090 0.519296910 0.768621750
0.520434350 0.586669130 0.808077430
0.372119010 0.667472440 0.711868670
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
0.30334866 0.08874755 0.60902715
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34253457 0.34991666 0.53774044
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32097707 0.59794614 0.61665456
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34186756 0.83973540 0.53907473
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81331907 0.12199745 0.61678978
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83380338 0.35338039 0.53618427
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81370399 0.65542478 0.65218577
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83711536 0.85623839 0.54503223
0.96435086 0.38782720 0.65073204
0.54351759 0.21879583 0.65200854
0.58519880 0.51110544 0.71947207
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30419843 0.18795654 0.55255813
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35646465 0.44291321 0.59658129
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19449346 0.40666671 0.51406156
0.26280261 0.07267947 0.35644028
0.15104598 0.07294400 0.63722060
0.00947616 0.14712043 0.33627234
0.89632794 0.23096781 0.65802363
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37631835 0.68768809 0.56259038
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37385756 0.94362448 0.59172366
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18303698 0.86594927 0.51962697
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92828120 0.54147985 0.67833829
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78290529 0.20014021 0.55589500
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91825895 0.42916466 0.58599008
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70193109 0.43655112 0.51442366
0.75427319 0.09993033 0.35997631
0.66768137 0.09710228 0.65121602
0.50372917 0.18838561 0.33807005
0.39358895 0.14790181 0.66269530
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.83027449 0.71838665 0.58593816
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88595453 0.97849640 0.59348784
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68935934 0.90774581 0.51916785
0.77168890 0.62445543 0.35992596
0.66327347 0.57699748 0.65847542
0.51565450 0.68387604 0.33436541
0.39865252 0.62011291 0.67862484
0.55891134 0.34595088 0.69682754
0.54256518 0.27228369 0.58467258
0.83059423 0.78079468 0.69909193
0.12125949 0.36563175 0.67267520
0.16271347 0.64762299 0.62443292
0.71327890 0.46489633 0.76398831
0.49129229 0.59478041 0.76807438
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
0.61451865 0.22967230 0.56113883
0.08146191 0.01595617 0.61881549
0.76865239 0.85854234 0.69511650
0.14761237 0.26856435 0.67399033
0.11380253 0.61499252 0.65806844
0.79578109 0.51929691 0.76862175
0.52043435 0.58666913 0.80807743
0.37211901 0.66747244 0.71186867
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95592641 0.86478453 14.26809318
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33776646 3.40969991 12.59801095
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.12770328 5.82657853 14.44678570
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.33126690 8.18265045 12.62927027
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92524128 1.18878219 14.44995359
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12484695 3.44345160 12.56155350
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92899206 6.38666879 15.27919952
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15711994 8.34346087 12.76884067
9.39694337 3.77911234 15.24514200
5.29620932 2.13201658 15.27504743
5.70236437 4.98037496 16.85556142
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.96420685 1.83150867 12.94515505
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.47350562 4.31588805 13.97651556
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89520651 3.96269056 12.04326973
2.56083273 0.70821201 8.35056882
1.47184036 0.71078968 14.92860031
0.09233874 1.43358855 7.87808077
8.73410627 2.25062425 15.41596704
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66696642 6.70105281 13.18018739
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64298770 9.19497889 13.86271255
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78357090 8.43808679 12.17365437
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.04546906 5.27635293 15.89189239
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62887968 1.95023025 13.02333017
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94780905 4.18191778 13.72838808
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83984116 4.25389381 12.05175289
7.34987933 0.97375311 8.43340980
6.50610093 0.94619569 15.25648053
4.90849823 1.83568967 7.92019695
3.83525668 1.44120257 15.52541343
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.09046032 7.00018940 13.72717171
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63302445 9.53478204 13.90404320
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71733800 8.84536565 12.16289826
7.51958358 6.08489354 8.43223021
6.46314894 5.62244808 15.42655143
5.02470246 6.66390697 7.83340583
3.88459772 6.04257863 15.89860559
5.44621095 3.37105608 16.32505262
5.28692873 2.65321941 13.69752211
8.09357597 7.60831322 16.37810203
1.18159127 3.56283277 15.75921933
1.58553212 6.31064565 14.62901463
6.95041785 4.53009861 17.89847365
4.78730929 5.79573064 17.99420079
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
5.98806637 2.23800039 13.14618094
0.79379092 0.15548203 14.49741128
7.48999486 8.36591129 16.28496692
1.43838217 2.61697697 15.79002977
1.10892827 5.99268391 15.41701683
7.75434559 5.06019527 18.00702440
5.07127885 5.71669174 18.93137945
3.62604671 6.50406505 16.67743140
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1356 (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) : 0.4231356E+04 (-0.2385503E+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 = 46006.38462096
-Hartree energ DENC = -76124.47727706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.50902213
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00217457
eigenvalues EBANDS = -1923.12248928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.35596772 eV
energy without entropy = 4231.35379315 energy(sigma->0) = 4231.35524286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4656545E+04 (-0.4559292E+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 = 46006.38462096
-Hartree energ DENC = -76124.47727706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.50902213
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01924872
eigenvalues EBANDS = -6579.68479501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.18926386 eV
energy without entropy = -425.20851258 energy(sigma->0) = -425.19568010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5167468E+03 (-0.5144441E+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 = 46006.38462096
-Hartree energ DENC = -76124.47727706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.50902213
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02108170
eigenvalues EBANDS = -7096.43341159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.93604746 eV
energy without entropy = -941.95712916 energy(sigma->0) = -941.94307469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1241701E+02 (-0.1236925E+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 = 46006.38462096
-Hartree energ DENC = -76124.47727706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.50902213
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02149546
eigenvalues EBANDS = -7108.85083292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.35305503 eV
energy without entropy = -954.37455049 energy(sigma->0) = -954.36022018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4089244E+00 (-0.4083572E+00)
number of electron 560.0000455 magnetization
augmentation part 51.8834685 magnetization
Broyden mixing:
rms(total) = 0.80914E+01 rms(broyden)= 0.80858E+01
rms(prec ) = 0.84045E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.38462096
-Hartree energ DENC = -76124.47727706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.50902213
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02125259
eigenvalues EBANDS = -7109.25951445
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.76197943 eV
energy without entropy = -954.78323202 energy(sigma->0) = -954.76906363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079897E+03 (-0.4707732E+02)
number of electron 560.0000392 magnetization
augmentation part 42.2275639 magnetization
Broyden mixing:
rms(total) = 0.37429E+01 rms(broyden)= 0.37406E+01
rms(prec ) = 0.37761E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1305
1.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.38462096
-Hartree energ DENC = -77442.66988048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.27072327
PAW double counting = 45712.42346508 -45315.71855849
entropy T*S EENTRO = 0.01176251
eigenvalues EBANDS = -5743.19153892
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77223508 eV
energy without entropy = -846.78399759 energy(sigma->0) = -846.77615592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4723238E+00 (-0.1449930E+01)
number of electron 560.0000392 magnetization
augmentation part 41.5530897 magnetization
Broyden mixing:
rms(total) = 0.14565E+01 rms(broyden)= 0.14563E+01
rms(prec ) = 0.14853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
1.2731 1.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.38462096
-Hartree energ DENC = -77658.39887141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.20991654
PAW double counting = 65045.62560958 -64648.55426872
entropy T*S EENTRO = 0.01159698
eigenvalues EBANDS = -5538.29568622
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29991130 eV
energy without entropy = -846.31150828 energy(sigma->0) = -846.30377696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3663177E+00 (-0.9394946E-01)
number of electron 560.0000393 magnetization
augmentation part 41.7617058 magnetization
Broyden mixing:
rms(total) = 0.59978E+00 rms(broyden)= 0.59976E+00
rms(prec ) = 0.61814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
1.0843 1.0843 2.5092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.38462096
-Hartree energ DENC = -77765.17007252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.12665628
PAW double counting = 74830.81624526 -74433.79009094
entropy T*S EENTRO = 0.01160511
eigenvalues EBANDS = -5435.02972870
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93359357 eV
energy without entropy = -845.94519867 energy(sigma->0) = -845.93746194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.8029815E-01 (-0.4324740E-01)
number of electron 560.0000392 magnetization
augmentation part 41.6902610 magnetization
Broyden mixing:
rms(total) = 0.87446E-01 rms(broyden)= 0.87402E-01
rms(prec ) = 0.10108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4984
2.5149 1.0365 1.0365 1.4058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.38462096
-Hartree energ DENC = -77903.67468317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.06231823
PAW double counting = 82675.61965511 -82279.14615934
entropy T*S EENTRO = 0.01161513
eigenvalues EBANDS = -5301.82783333
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85329542 eV
energy without entropy = -845.86491055 energy(sigma->0) = -845.85716713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.7335079E-02 (-0.7034696E-02)
number of electron 560.0000393 magnetization
augmentation part 41.6469287 magnetization
Broyden mixing:
rms(total) = 0.56514E-01 rms(broyden)= 0.56483E-01
rms(prec ) = 0.68411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
2.5569 1.6942 1.0256 1.0256 0.7064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.38462096
-Hartree energ DENC = -77932.45655216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.60982706
PAW double counting = 82182.37010743 -81785.86107783
entropy T*S EENTRO = 0.01161331
eigenvalues EBANDS = -5273.62167010
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84596034 eV
energy without entropy = -845.85757365 energy(sigma->0) = -845.84983144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.7967571E-02 (-0.7208789E-03)
number of electron 560.0000393 magnetization
augmentation part 41.6601994 magnetization
Broyden mixing:
rms(total) = 0.30600E-01 rms(broyden)= 0.30596E-01
rms(prec ) = 0.43588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4833
2.4914 2.3003 1.0226 1.0226 1.0314 1.0314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.38462096
-Hartree energ DENC = -77948.89776540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.75177594
PAW double counting = 81973.25667188 -81576.65609964
entropy T*S EENTRO = 0.01163071
eigenvalues EBANDS = -5257.40599822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83799277 eV
energy without entropy = -845.84962349 energy(sigma->0) = -845.84186968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.7184510E-02 (-0.7598384E-03)
number of electron 560.0000393 magnetization
augmentation part 41.6611008 magnetization
Broyden mixing:
rms(total) = 0.12806E-01 rms(broyden)= 0.12793E-01
rms(prec ) = 0.24752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
3.0121 2.5053 1.1632 1.1632 0.9181 0.9545 0.9545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.38462096
-Hartree energ DENC = -77972.66759918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90720036
PAW double counting = 81660.96695208 -81264.29602897
entropy T*S EENTRO = 0.01170172
eigenvalues EBANDS = -5233.85482622
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83080826 eV
energy without entropy = -845.84250998 energy(sigma->0) = -845.83470884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.7222221E-03 (-0.5670203E-03)
number of electron 560.0000393 magnetization
augmentation part 41.6662717 magnetization
Broyden mixing:
rms(total) = 0.14830E-01 rms(broyden)= 0.14822E-01
rms(prec ) = 0.20051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
3.2020 2.5398 1.1779 1.1779 1.2481 1.1212 0.9050 0.9010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.38462096
-Hartree energ DENC = -77992.61530869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00654158
PAW double counting = 81578.31979441 -81181.59827356
entropy T*S EENTRO = 0.01181271
eigenvalues EBANDS = -5214.05644445
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83008604 eV
energy without entropy = -845.84189875 energy(sigma->0) = -845.83402361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3735822E-02 (-0.4022189E-03)
number of electron 560.0000393 magnetization
augmentation part 41.6636378 magnetization
Broyden mixing:
rms(total) = 0.10057E-01 rms(broyden)= 0.10045E-01
rms(prec ) = 0.13335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6454
3.6667 2.3848 2.3202 1.2131 1.2131 0.8977 1.0606 1.0260 1.0260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.38462096
-Hartree energ DENC = -78004.62664984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04377203
PAW double counting = 81639.59487583 -81242.87909766
entropy T*S EENTRO = 0.01187948
eigenvalues EBANDS = -5202.08039366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83382186 eV
energy without entropy = -845.84570134 energy(sigma->0) = -845.83778169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5136428E-02 (-0.1697305E-03)
number of electron 560.0000393 magnetization
augmentation part 41.6620212 magnetization
Broyden mixing:
rms(total) = 0.46875E-02 rms(broyden)= 0.46798E-02
rms(prec ) = 0.62815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7917
5.3553 2.7996 2.4568 1.0927 1.0927 1.1330 1.1330 0.8945 0.9799 0.9799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.38462096
-Hartree energ DENC = -78016.14972748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07986361
PAW double counting = 81733.37918340 -81336.66929771
entropy T*S EENTRO = 0.01201189
eigenvalues EBANDS = -5190.59278393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83895829 eV
energy without entropy = -845.85097018 energy(sigma->0) = -845.84296225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2436266E-02 (-0.4948403E-04)
number of electron 560.0000393 magnetization
augmentation part 41.6603601 magnetization
Broyden mixing:
rms(total) = 0.37852E-02 rms(broyden)= 0.37836E-02
rms(prec ) = 0.44169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7641
5.7412 2.7914 2.4613 1.0771 1.0771 1.3161 1.0642 1.0642 1.0990 0.8567
0.8567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.38462096
-Hartree energ DENC = -78021.07814488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08454788
PAW double counting = 81741.76654696 -81345.06080151
entropy T*S EENTRO = 0.01206293
eigenvalues EBANDS = -5185.66739788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84139455 eV
energy without entropy = -845.85345748 energy(sigma->0) = -845.84541553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1091733E-02 (-0.2837072E-04)
number of electron 560.0000393 magnetization
augmentation part 41.6611326 magnetization
Broyden mixing:
rms(total) = 0.28324E-02 rms(broyden)= 0.28307E-02
rms(prec ) = 0.33035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7197
5.8922 2.7737 2.4340 1.2093 1.2093 1.3403 1.0804 1.0163 1.0163 0.8860
0.8893 0.8893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.38462096
-Hartree energ DENC = -78021.83944003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07823830
PAW double counting = 81730.21788621 -81333.51095408
entropy T*S EENTRO = 0.01206973
eigenvalues EBANDS = -5184.90207836
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84248629 eV
energy without entropy = -845.85455602 energy(sigma->0) = -845.84650953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) :-0.8368698E-03 (-0.3469243E-05)
number of electron 560.0000393 magnetization
augmentation part 41.6611992 magnetization
Broyden mixing:
rms(total) = 0.12913E-02 rms(broyden)= 0.12910E-02
rms(prec ) = 0.17414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9036
7.2734 3.2835 2.5445 2.4395 1.1571 1.1571 1.0687 1.0687 0.8737 0.9745
0.9745 0.9662 0.9662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.38462096
-Hartree energ DENC = -78022.23098071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07557946
PAW double counting = 81721.17035399 -81324.46428656
entropy T*S EENTRO = 0.01207657
eigenvalues EBANDS = -5184.50785787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84332316 eV
energy without entropy = -845.85539973 energy(sigma->0) = -845.84734868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) :-0.8343673E-03 (-0.5841096E-05)
number of electron 560.0000393 magnetization
augmentation part 41.6612968 magnetization
Broyden mixing:
rms(total) = 0.84068E-03 rms(broyden)= 0.83977E-03
rms(prec ) = 0.98164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8968
7.5971 3.4200 2.6002 2.4684 1.1877 1.1877 1.0832 1.0832 1.1136 1.1136
0.9012 0.9012 0.9494 0.9494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.38462096
-Hartree energ DENC = -78022.91937169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07243935
PAW double counting = 81717.66971315 -81320.96487070
entropy T*S EENTRO = 0.01208910
eigenvalues EBANDS = -5183.81594869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84415752 eV
energy without entropy = -845.85624663 energy(sigma->0) = -845.84818723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.1233172E-03 (-0.2750947E-05)
number of electron 560.0000393 magnetization
augmentation part 41.6611958 magnetization
Broyden mixing:
rms(total) = 0.64396E-03 rms(broyden)= 0.64301E-03
rms(prec ) = 0.72832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8292
7.6995 3.4856 2.6560 2.4611 1.1847 1.1847 0.9419 0.9419 1.2904 1.0195
1.0195 1.0072 1.0072 0.8790 0.6590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.38462096
-Hartree energ DENC = -78022.94043852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07360412
PAW double counting = 81717.77585196 -81321.07053013
entropy T*S EENTRO = 0.01209177
eigenvalues EBANDS = -5183.79665199
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84428084 eV
energy without entropy = -845.85637261 energy(sigma->0) = -845.84831143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3856247E-04 (-0.2885876E-06)
number of electron 560.0000393 magnetization
augmentation part 41.6612578 magnetization
Broyden mixing:
rms(total) = 0.52513E-03 rms(broyden)= 0.52510E-03
rms(prec ) = 0.59403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8092
7.6485 3.4666 2.6670 2.3700 1.4679 1.2514 1.2514 1.0510 1.0510 0.9416
0.9416 0.8852 1.0027 1.0027 0.9740 0.9740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.38462096
-Hartree energ DENC = -78022.92986673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07329049
PAW double counting = 81717.64682253 -81320.94100936
entropy T*S EENTRO = 0.01209150
eigenvalues EBANDS = -5183.80743978
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84431940 eV
energy without entropy = -845.85641090 energy(sigma->0) = -845.84834990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4348587E-04 (-0.2910307E-06)
number of electron 560.0000393 magnetization
augmentation part 41.6612814 magnetization
Broyden mixing:
rms(total) = 0.17968E-03 rms(broyden)= 0.17940E-03
rms(prec ) = 0.25056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9068
7.9429 4.4739 2.9153 2.5108 2.2501 0.9659 0.9659 1.0457 1.0457 1.2417
1.1203 1.1203 1.0675 1.0675 0.8812 0.8812 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.38462096
-Hartree energ DENC = -78022.89662154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07368986
PAW double counting = 81718.94203792 -81322.23566684
entropy T*S EENTRO = 0.01209108
eigenvalues EBANDS = -5183.84168532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84436289 eV
energy without entropy = -845.85645397 energy(sigma->0) = -845.84839325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3338637E-04 (-0.2399252E-06)
number of electron 560.0000393 magnetization
augmentation part 41.6612704 magnetization
Broyden mixing:
rms(total) = 0.19442E-03 rms(broyden)= 0.19427E-03
rms(prec ) = 0.21423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9064
8.1630 4.5764 2.8948 2.5180 2.2231 1.5067 1.0505 1.0505 0.9917 0.9917
1.2470 1.2470 1.0816 1.0816 0.9716 0.9716 0.8745 0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.38462096
-Hartree energ DENC = -78022.89180874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07411548
PAW double counting = 81718.46769539 -81321.76090736
entropy T*S EENTRO = 0.01209177
eigenvalues EBANDS = -5183.84737477
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84439628 eV
energy without entropy = -845.85648805 energy(sigma->0) = -845.84842687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2860004E-05 (-0.1271572E-06)
number of electron 560.0000393 magnetization
augmentation part 41.6612704 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.38462096
-Hartree energ DENC = -78022.90827923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07437658
PAW double counting = 81718.72258829 -81322.01600610
entropy T*S EENTRO = 0.01209251
eigenvalues EBANDS = -5183.83096313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84439914 eV
energy without entropy = -845.85649165 energy(sigma->0) = -845.84842997
--------------------------------------------------------------------------------------------------------
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 -90.1325 2 -90.1946 3 -89.9531 4 -89.9908 5 -89.8727
6 -90.1890 7 -90.2494 8 -90.0375 9 -90.1454 10 -89.9405
11 -89.9697 12 -90.2047 13 -90.1786 14 -90.0469 15 -90.2690
16 -90.1739 17 -90.8527 18 -90.0056 19 -90.1369 20 -90.1585
21 -90.1639 22 -90.0685 23 -90.0765 24 -90.3891 25 -89.9890
26 -90.3292 27 -90.1568 28 -90.9321 29 -90.5233 30 -90.3176
31 -90.5290 32 -75.5129 33 -76.0982 34 -76.0823 35 -75.7812
36 -76.5284 37 -75.9144 38 -76.0791 39 -75.6575 40 -76.0652
41 -75.9862 42 -76.0709 43 -75.5138 44 -76.0513 45 -76.0862
46 -76.0598 47 -76.4139 48 -75.5391 49 -75.8191 50 -76.0394
51 -75.9323 52 -76.5118 53 -76.0317 54 -76.0919 55 -75.9761
56 -76.0560 57 -76.0811 58 -76.0541 59 -76.1140 60 -75.9917
61 -75.9586 62 -76.2143 63 -75.5437 64 -76.2755 65 -76.0675
66 -76.6145 67 -76.5759 68 -76.2085 69 -76.0449 70 -76.2925
71 -76.0740 72 -76.0887 73 -76.0557 74 -76.2699 75 -76.1200
76 -76.3893 77 -76.1480 78 -75.9972 79 -75.5710 80 -75.9003
81 -76.0316 82 -76.2114 83 -76.5734 84 -76.0297 85 -76.0861
86 -76.6362 87 -76.0558 88 -76.2769 89 -76.0418 90 -76.1842
91 -76.0387 92 -75.5784 93 -76.0593 94 -76.6468 95 -75.7036
96 -76.0676 97 -75.9850 98 -76.0766 99 -75.7627 100 -75.1500
101 -76.2417 102 -39.0014 103 -40.7575 104 -39.0411 105 -40.7332
106 -39.0137 107 -40.7941 108 -39.0489 109 -40.7951 110 -40.0564
111 -40.0924 112 -40.2475 113 -39.9319 114 -39.8766 115 -39.6007
116 -40.2665 117 -40.9565
E-fermi : -1.7271 XC(G=0): -6.1358 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7229 2.00000
3 -21.5921 2.00000
4 -21.5291 2.00000
5 -21.4320 2.00000
6 -21.4121 2.00000
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21 -20.8172 2.00000
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203 -4.1762 2.00000
204 -4.1725 2.00000
205 -4.1527 2.00000
206 -4.1228 2.00000
207 -4.1056 2.00000
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211 -3.9992 2.00000
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215 -3.8788 2.00000
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247 -3.1983 2.00000
248 -3.1486 2.00000
249 -3.1471 2.00000
250 -3.1247 2.00000
251 -3.1022 2.00000
252 -3.0873 2.00000
253 -3.0571 2.00000
254 -3.0370 2.00000
255 -3.0269 2.00000
256 -3.0149 2.00000
257 -2.9927 2.00000
258 -2.9791 2.00000
259 -2.9616 2.00000
260 -2.9340 2.00000
261 -2.9067 2.00000
262 -2.8921 2.00000
263 -2.8869 2.00000
264 -2.8512 2.00000
265 -2.8049 2.00000
266 -2.7761 2.00000
267 -2.7274 2.00000
268 -2.7202 2.00000
269 -2.6696 2.00000
270 -2.6569 2.00000
271 -2.6401 2.00000
272 -2.6229 2.00000
273 -2.5656 2.00000
274 -2.5464 2.00000
275 -2.5293 2.00000
276 -2.4929 2.00000
277 -2.4594 2.00000
278 -2.3980 2.00002
279 -2.2412 2.00168
280 -1.8962 2.00171
281 2.7118 -0.00000
282 3.0631 -0.00000
283 3.5977 0.00000
284 3.9835 0.00000
285 4.3195 0.00000
286 4.3423 0.00000
287 4.5306 0.00000
288 4.6311 0.00000
289 4.6665 0.00000
290 4.8169 0.00000
291 4.9040 0.00000
292 5.0407 0.00000
293 5.0499 0.00000
294 5.2168 0.00000
295 5.2608 0.00000
296 5.3495 0.00000
297 5.3905 0.00000
298 5.4246 0.00000
299 5.5179 0.00000
300 5.5413 0.00000
301 5.5955 0.00000
302 5.6840 0.00000
303 5.7842 0.00000
304 5.8417 0.00000
305 5.9050 0.00000
306 5.9664 0.00000
307 6.0428 0.00000
308 6.0896 0.00000
309 6.1362 0.00000
310 6.1965 0.00000
311 6.2106 0.00000
312 6.2394 0.00000
313 6.3088 0.00000
314 6.3815 0.00000
315 6.4012 0.00000
316 6.4182 0.00000
317 6.4518 0.00000
318 6.4890 0.00000
319 6.5357 0.00000
320 6.5438 0.00000
321 6.5921 0.00000
322 6.6193 0.00000
323 6.6285 0.00000
324 6.6618 0.00000
325 6.7039 0.00000
326 6.7157 0.00000
327 6.7700 0.00000
328 6.7943 0.00000
329 6.8385 0.00000
330 6.8586 0.00000
331 6.8873 0.00000
332 6.9154 0.00000
333 6.9689 0.00000
334 6.9897 0.00000
335 7.0159 0.00000
336 7.0633 0.00000
337 7.0865 0.00000
338 7.1255 0.00000
339 7.1475 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.0653 2.00000
2 -21.6586 2.00000
3 -21.6175 2.00000
4 -21.5721 2.00000
5 -21.4901 2.00000
6 -21.4453 2.00000
7 -21.3909 2.00000
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334 7.0034 0.00000
335 7.0195 0.00000
336 7.0544 0.00000
337 7.0847 0.00000
338 7.1144 0.00000
339 7.1653 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
19.189 26.777 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.777 37.371 -0.003 -0.002 -0.001 -0.005 -0.003 -0.003
-0.002 -0.003 4.280 -0.000 0.000 7.982 -0.000 0.000
-0.001 -0.002 -0.000 4.280 -0.000 -0.000 7.982 -0.000
-0.001 -0.001 0.000 -0.000 4.280 0.000 -0.000 7.982
-0.004 -0.005 7.982 -0.000 0.000 14.896 -0.001 0.000
-0.002 -0.003 -0.000 7.982 -0.000 -0.001 14.896 -0.001
-0.002 -0.003 0.000 -0.000 7.982 0.000 -0.001 14.896
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.006 0.073 -0.081 -0.005 -0.032
-7.077 3.880 -0.117 -0.002 -0.041 0.047 0.002 0.019
0.199 -0.117 5.978 0.058 -0.117 -1.967 -0.015 0.046
0.006 -0.002 0.058 6.439 0.020 -0.015 -2.147 -0.009
0.073 -0.041 -0.117 0.020 5.973 0.045 -0.009 -1.964
-0.081 0.047 -1.967 -0.015 0.045 0.667 0.005 -0.017
-0.005 0.002 -0.015 -2.147 -0.009 0.005 0.735 0.003
-0.032 0.019 0.046 -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 57473.37540 57501.53221-68968.71164 -43.18198 334.72816 -152.88080
Hartree 67590.70480 67281.87716-56849.64953 10.94474 317.30817 -53.40477
E(xc) -2610.06813 -2608.25592 -2609.61370 0.81040 -0.09261 -0.30015
Local ************************117933.04153 52.86601 -654.25807 165.12417
n-local -805.23618 -797.56672 -781.57586 -10.82425 -0.89447 -3.87856
augment 337.27107 331.49132 328.75103 -0.08461 0.25004 2.97523
Kinetic 10555.67131 10463.45013 10417.57358 -3.33975 2.24702 43.60998
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2003076 -30.7279330 -46.5873970 7.1905645 -0.7117678 1.2450981
in kB -14.5491026 -22.1315368 -33.5541831 5.1789439 -0.5126448 0.8967715
external PRESSURE = -23.4116075 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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0.889E+02 -.147E+03 -.685E+03 -.102E+03 0.169E+03 0.657E+03 0.134E+02 -.221E+02 0.277E+02 -.258E-03 0.521E-04 0.740E-03
-.104E+03 0.874E+02 -.908E+03 0.933E+02 -.119E+03 0.921E+03 0.106E+02 0.317E+02 -.132E+02 0.340E-03 -.601E-03 0.401E-03
0.134E+03 -.129E+03 -.850E+03 -.161E+03 0.147E+03 0.835E+03 0.267E+02 -.175E+02 0.146E+02 0.861E-05 -.278E-03 0.762E-04
-.121E+02 -.496E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.242E-04 -.842E-04 -.354E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.459E-04 -.771E-04 -.353E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.241E-04 -.237E-04 0.397E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.561E-04 0.845E-04 0.173E-05
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.112E-04 -.704E-04 0.776E-06
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.456E-04 -.726E-04 -.402E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.157E-04 -.499E-04 0.727E-04
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.495E-04 0.774E-04 -.523E-06
-.298E+02 0.389E+02 -.281E+02 0.353E+02 -.421E+02 0.236E+02 -.547E+01 0.319E+01 0.455E+01 0.661E-04 -.541E-04 0.440E-04
0.455E+02 0.541E+02 -.950E+02 -.513E+02 -.588E+02 0.915E+02 0.578E+01 0.464E+01 0.341E+01 -.583E-04 0.158E-04 0.728E-04
0.480E+02 -.751E+02 -.145E+03 -.530E+02 0.816E+02 0.145E+03 0.502E+01 -.653E+01 0.556E+00 0.161E-04 0.343E-04 0.698E-04
-.250E+02 0.747E+02 -.161E+03 0.273E+02 -.825E+02 0.161E+03 -.230E+01 0.777E+01 -.367E+00 -.591E-04 -.733E-05 0.172E-03
0.274E+02 -.395E+01 -.197E+03 -.318E+02 0.140E+01 0.204E+03 0.421E+01 0.256E+01 -.658E+01 -.393E-04 -.174E-04 0.126E-03
-.837E+02 -.426E+02 -.156E+03 0.906E+02 0.471E+02 0.157E+03 -.702E+01 -.435E+01 -.106E+01 0.211E-04 -.102E-03 0.254E-04
-.752E+01 -.787E+01 -.192E+03 0.987E+01 0.717E+01 0.199E+03 -.213E+01 0.520E+00 -.772E+01 0.296E-04 -.767E-04 -.930E-04
0.457E+02 -.709E+02 -.204E+03 -.488E+02 0.762E+02 0.213E+03 0.230E+01 -.448E+01 -.791E+01 -.125E-04 -.118E-05 0.103E-03
-----------------------------------------------------------------------------------------------
-.923E+02 -.831E+02 0.443E+02 0.497E-12 0.171E-12 0.179E-11 0.923E+02 0.831E+02 -.443E+02 0.116E-02 -.239E-02 0.294E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.001160 0.099032 0.206395
3.59852 1.21201 7.19910 -0.066472 -0.054407 0.063013
2.95593 0.86478 14.26809 0.070635 0.030809 -0.008853
0.93550 3.87752 3.50982 -0.002781 -0.038296 0.096480
0.86725 3.72603 10.84013 -0.022297 0.404037 -0.347774
3.38170 3.61775 5.35951 -0.004313 0.014221 0.041187
3.33777 3.40970 12.59801 0.069314 0.064996 0.099964
1.21249 6.15458 8.95201 -0.099825 -0.199306 0.312622
3.65594 6.08705 7.18763 -0.015260 0.009539 0.163962
3.12770 5.82658 14.44679 -0.191920 -0.158265 -0.311497
1.06302 8.73520 3.43736 0.001429 -0.000005 0.091087
0.81718 8.54004 10.86348 0.282783 -0.138054 0.029480
3.46113 8.49872 5.35635 -0.011770 -0.034611 0.040160
3.33127 8.18265 12.62927 -0.025113 0.156454 -0.065565
6.04509 1.69179 9.06343 0.022259 -0.032501 -0.079238
8.42924 0.96791 7.22369 0.071974 -0.019088 0.025981
7.92524 1.18878 14.44995 -0.140115 -0.011952 0.040315
5.77098 3.59982 3.48316 0.047984 -0.014712 0.119940
5.80366 4.14238 10.80307 -0.283736 0.796959 -0.148621
8.20936 3.39079 5.37960 0.030164 0.030004 0.041991
8.12485 3.44345 12.56155 0.039734 0.012141 -0.020666
6.11699 6.61877 9.02632 -0.063245 -0.051351 0.229646
8.49158 5.89577 7.15046 0.048639 0.035023 0.138542
7.92899 6.38667 15.27920 -0.635521 -0.065886 0.170047
5.84218 8.47711 3.46119 0.041136 0.003676 0.127237
5.70641 9.01642 10.85556 0.390733 -0.656921 0.660243
8.30775 8.28976 5.30811 0.000350 0.008474 0.023042
8.15712 8.34346 12.76884 -0.049554 -0.044897 0.060882
9.39694 3.77911 15.24514 0.023264 0.016320 0.034385
5.29621 2.13202 15.27505 -0.085030 0.695660 0.345933
5.70236 4.98037 16.85556 1.963745 -1.460731 -1.238861
0.65333 0.17188 2.42458 -0.011104 -0.005344 -0.027302
0.74994 0.30361 10.27605 -0.115818 0.023130 -0.118069
2.89341 2.36961 6.29161 -0.000432 0.039914 -0.026291
2.96421 1.83151 12.94516 -0.016640 0.161912 0.048347
1.46045 2.64167 2.52413 0.010602 0.025176 -0.035770
1.47769 2.71859 9.72552 -0.029184 -0.174082 -0.142224
4.03057 4.79419 6.27937 0.018342 -0.103911 -0.065407
3.47351 4.31589 13.97652 -0.007509 -0.184092 -0.092593
4.48867 3.03385 4.31613 0.051472 -0.018906 -0.052184
4.32554 3.67707 11.26406 -0.511450 -0.629770 1.436145
2.12600 4.26732 4.55778 -0.065035 0.023192 -0.042390
1.89521 3.96269 12.04327 0.039307 0.036159 0.062496
2.56083 0.70821 8.35057 0.053510 -0.007003 -0.076242
1.47184 0.71079 14.92860 -0.012213 -0.011622 -0.001482
0.09234 1.43359 7.87808 -0.058235 0.018238 -0.089590
8.73411 2.25062 15.41597 0.010019 0.007816 0.030580
0.45069 5.09392 2.57366 -0.007715 0.005373 -0.021364
0.64666 5.15975 10.10701 -0.231542 0.162413 -0.447128
2.96019 7.25541 6.28748 -0.017704 0.078088 -0.068332
3.66697 6.70105 13.18019 0.087780 0.236089 -0.078838
1.57142 7.45479 2.50207 0.007809 -0.020548 -0.032243
1.35941 7.60751 9.65855 -0.024285 0.087629 -0.021662
4.06550 9.69238 6.28906 0.020711 -0.061593 -0.040465
3.64299 9.19498 13.86271 -0.040915 -0.048974 -0.026989
4.59993 7.91068 4.35144 0.043111 0.002298 -0.036822
4.24174 8.50351 11.33393 0.314195 0.082614 -0.312686
2.23129 9.13437 4.50555 -0.050423 0.023546 -0.036790
1.78357 8.43809 12.17365 0.030536 -0.055254 0.016728
2.65578 5.64968 8.40041 0.075739 0.024855 -0.120028
0.23574 6.28246 7.66394 -0.035322 0.057617 -0.124371
9.04547 5.27635 15.89189 -0.274204 0.046394 -0.037964
5.39286 9.64919 2.45196 0.007147 -0.009943 -0.037768
5.56414 0.80571 10.34677 0.086731 -0.038524 0.181846
7.92117 1.92295 6.01240 -0.028908 0.052936 -0.020714
7.62888 1.95023 13.02333 0.000158 0.027008 0.005730
6.29447 2.33133 2.54012 -0.011584 0.008337 -0.032419
6.37552 3.18754 9.61375 0.073160 -0.093062 0.107089
8.52188 4.35878 6.64657 -0.009421 -0.118176 -0.095596
8.94781 4.18192 13.72839 -0.014149 0.017974 0.044482
9.45771 3.23266 4.35854 0.085879 -0.022467 -0.061424
9.17844 3.20512 11.41567 1.183255 -0.300901 -1.830617
6.93539 3.97313 4.56129 -0.077352 0.018483 -0.048961
6.83984 4.25389 12.05175 0.006045 0.025382 0.025978
7.34988 0.97375 8.43341 -0.057620 0.016377 0.013193
6.50610 0.94620 15.25648 -0.213685 0.408435 0.106839
4.90850 1.83569 7.92020 0.032491 0.004462 0.015091
3.83526 1.44120 15.52541 0.266872 0.122318 0.045221
5.35614 4.78866 2.48025 -0.009036 0.016351 -0.061664
5.68422 5.66589 10.26642 -0.175935 0.092036 -0.386698
8.00619 6.80270 5.89388 -0.032337 0.064586 -0.058073
8.09046 7.00019 13.72717 -0.089114 -0.140135 0.238243
6.33458 7.19421 2.52223 0.008137 -0.001198 -0.035231
6.27448 8.11851 9.63065 -0.008467 0.080213 -0.134774
8.62408 9.22829 6.60010 0.009199 -0.059245 -0.045666
8.63302 9.53478 13.90404 -0.019292 0.023762 0.010624
9.55504 8.15649 4.28762 0.091136 -0.020548 -0.047757
9.08290 8.09782 11.38952 -0.699041 0.293483 1.685678
7.03777 8.88650 4.49301 -0.092003 0.046950 -0.067051
6.71734 8.84537 12.16290 -0.002374 0.014026 0.019462
7.51958 6.08489 8.43223 0.006649 -0.017069 -0.071372
6.46315 5.62245 15.42655 -0.212588 0.400028 1.176833
5.02470 6.66391 7.83341 -0.034327 0.014789 -0.110266
3.88460 6.04258 15.89861 1.127542 -1.496964 -2.038172
5.44621 3.37106 16.32505 -0.612976 0.510687 0.052932
5.28693 2.65322 13.69752 -0.060173 -0.000240 0.173209
8.09358 7.60831 16.37810 -0.005332 -0.108890 -0.075116
1.18159 3.56283 15.75922 -0.060323 0.019788 -0.019677
1.58553 6.31065 14.62901 -0.091697 0.089808 0.051534
6.95042 4.53010 17.89847 0.103854 0.140370 0.037344
4.78731 5.79573 17.99420 -0.310110 0.002174 0.365279
0.96103 1.11568 2.52083 0.002022 -0.017568 -0.001995
1.90207 2.92574 1.70741 0.006531 -0.016004 0.014279
0.89076 5.98822 2.57460 0.006924 0.001565 0.004745
2.00258 7.70348 1.66802 -0.001418 -0.009366 0.031278
5.72800 0.84158 2.53904 0.005404 -0.012891 -0.016901
6.67070 2.59686 1.68494 0.004528 -0.011365 0.016146
5.73064 5.71084 2.54542 0.014732 0.012865 0.004491
6.72419 7.44694 1.66909 0.010051 -0.015504 0.025745
5.98807 2.23800 13.14618 -0.063864 -0.019304 0.042678
0.79379 0.15548 14.49741 -0.054652 -0.020571 -0.018000
7.48999 8.36591 16.28497 0.036905 -0.025807 -0.012002
1.43838 2.61698 15.79003 0.001995 0.015810 -0.019073
1.10893 5.99268 15.41702 -0.180853 0.009328 0.056327
7.75435 5.06020 18.00702 -0.084570 0.138611 -0.133197
5.07128 5.71669 18.93138 0.213225 -0.179478 -0.687257
3.62605 6.50407 16.67743 -0.736804 0.848565 1.254613
-----------------------------------------------------------------------------------
total drift: -0.009425 -0.003430 0.063910
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.8443991365 eV
energy without entropy= -845.8564916472 energy(sigma->0) = -845.84842997
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.987 0.503 2.122
4 0.627 0.982 0.503 2.113
5 0.623 0.993 0.528 2.144
6 0.619 0.975 0.509 2.103
7 0.601 0.910 0.457 1.968
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.982 0.501 2.109
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.119
13 0.619 0.975 0.508 2.102
14 0.626 0.992 0.521 2.139
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.045
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.521 2.132
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.615 0.914 0.438 1.967
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.600 0.895 0.435 1.929
29 0.622 0.952 0.470 2.044
30 0.618 0.943 0.467 2.028
31 0.593 0.847 0.391 1.831
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.976 0.006 4.218
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 1.235 2.990 0.006 4.231
40 1.235 2.990 0.006 4.230
41 1.235 2.973 0.005 4.213
42 1.234 2.991 0.005 4.230
43 1.236 3.005 0.006 4.247
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 2.961 0.006 4.203
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 1.238 2.990 0.006 4.235
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 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.232
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.242 2.946 0.006 4.194
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.243 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 4.239
70 1.242 2.997 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 3.000 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.242 2.942 0.007 4.190
77 1.231 3.005 0.005 4.241
78 1.243 2.969 0.007 4.219
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.963 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.234 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.243 2.924 0.006 4.173
93 1.231 3.007 0.005 4.242
94 1.233 3.006 0.009 4.247
95 1.226 2.965 0.004 4.195
96 1.245 2.976 0.010 4.232
97 1.244 2.949 0.011 4.204
98 1.246 2.955 0.011 4.212
99 1.245 2.964 0.011 4.220
100 1.242 2.952 0.010 4.204
101 1.245 2.945 0.010 4.200
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.154 0.006 0.000 0.160
116 0.150 0.005 0.000 0.156
117 0.157 0.007 0.001 0.165
--------------------------------------------------
tot 108.08 239.04 15.96 363.08
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1071.951
User time (sec): 885.165
System time (sec): 186.786
Elapsed time (sec): 1072.095
Maximum memory used (kb): 941932.
Average memory used (kb): N/A
Minor page faults: 310417
Major page faults: 0
Voluntary context switches: 22441