./iterations/neb0_image07_iter11_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 22:52:52
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 78 1.64 35 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 35 1.65 39 1.66 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 0.322 0.597 0.617- 39 1.63 99 1.64 51 1.65 94 1.69
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 0.841 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 1.65 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 1.64 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 1.63 70 1.63 62 1.67 47 1.68
30 0.544 0.215 0.651- 78 1.62 95 1.62 96 1.65 76 1.67
31 0.590 0.504 0.716- 95 1.70 100 1.71 92 1.72 101 1.95
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 1.66
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
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 0.562- 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- 14 1.62 3 1.62
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.866 0.520- 14 1.63 12 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 1.65
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 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 0.148 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 0.670 0.575 0.657- 24 1.65 31 1.72
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.396 0.623 0.681- 117 0.92 10 1.69
95 0.565 0.338 0.697- 30 1.62 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 1.64
98 0.121 0.365 0.673- 113 0.98 29 1.63
99 0.163 0.648 0.624- 114 0.98 10 1.64
100 0.718 0.461 0.762- 115 0.97 31 1.71
101 0.486 0.603 0.774- 116 0.90 31 1.95
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 0.114 0.615 0.658- 99 0.98
115 0.800 0.515 0.769- 100 0.97
116 0.523 0.583 0.808- 101 0.90
117 0.370 0.675 0.712- 94 0.92
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
0.303746120 0.088974860 0.609245850
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341933390 0.348691100 0.536904490
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.321800940 0.596965310 0.616806520
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341533870 0.840658160 0.538894630
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813159580 0.121833820 0.616727920
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833959130 0.353289240 0.536139860
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.817183560 0.656975790 0.652029480
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.837123830 0.856156440 0.544969140
0.964638850 0.387790490 0.650604840
0.544074120 0.214741390 0.651253870
0.590401890 0.504498840 0.715831210
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.304649970 0.187735490 0.552567060
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.355877430 0.441489480 0.595886400
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194052390 0.406423640 0.514087210
0.262802610 0.072679470 0.356440280
0.151307020 0.073353060 0.637172110
0.009476160 0.147120430 0.336272340
0.896251680 0.230837700 0.657927100
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.375968760 0.687132900 0.561681320
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373650770 0.943557240 0.591781520
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182860180 0.866269610 0.519664950
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.929271460 0.542093610 0.678007740
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782594540 0.200292320 0.555859980
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917618750 0.429156120 0.586033540
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701853690 0.436519260 0.514553030
0.754273190 0.099930330 0.359976310
0.668169820 0.096611840 0.651170040
0.503729170 0.188385610 0.338070050
0.393654050 0.148455690 0.662751070
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.829268550 0.718711230 0.585983530
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885922890 0.978153610 0.593434870
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689356830 0.907759540 0.519287520
0.771688900 0.624455430 0.359925960
0.669807700 0.574607310 0.657131240
0.515654500 0.683876040 0.334365410
0.395670810 0.623205200 0.681094160
0.564579920 0.337981560 0.697188850
0.543216180 0.273017900 0.585208910
0.830220070 0.780822510 0.699010300
0.121218590 0.365476370 0.672646870
0.162644270 0.648169860 0.623941020
0.718404700 0.460821440 0.762358920
0.485544000 0.603147810 0.773907620
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
0.614335410 0.230247550 0.561523440
0.081593490 0.016292830 0.618773440
0.768838560 0.858719170 0.695137720
0.147263940 0.268476040 0.673827170
0.113538690 0.614968700 0.657625920
0.800497220 0.514629360 0.768642790
0.522574700 0.583424330 0.808049900
0.369964710 0.675246370 0.712201210
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
0.30374612 0.08897486 0.60924585
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34193339 0.34869110 0.53690449
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32180094 0.59696531 0.61680652
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34153387 0.84065816 0.53889463
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81315958 0.12183382 0.61672792
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83395913 0.35328924 0.53613986
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81718356 0.65697579 0.65202948
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83712383 0.85615644 0.54496914
0.96463885 0.38779049 0.65060484
0.54407412 0.21474139 0.65125387
0.59040189 0.50449884 0.71583121
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30464997 0.18773549 0.55256706
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35587743 0.44148948 0.59588640
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19405239 0.40642364 0.51408721
0.26280261 0.07267947 0.35644028
0.15130702 0.07335306 0.63717211
0.00947616 0.14712043 0.33627234
0.89625168 0.23083770 0.65792710
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37596876 0.68713290 0.56168132
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37365077 0.94355724 0.59178152
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18286018 0.86626961 0.51966495
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92927146 0.54209361 0.67800774
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78259454 0.20029232 0.55585998
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91761875 0.42915612 0.58603354
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70185369 0.43651926 0.51455303
0.75427319 0.09993033 0.35997631
0.66816982 0.09661184 0.65117004
0.50372917 0.18838561 0.33807005
0.39365405 0.14845569 0.66275107
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82926855 0.71871123 0.58598353
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88592289 0.97815361 0.59343487
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68935683 0.90775954 0.51928752
0.77168890 0.62445543 0.35992596
0.66980770 0.57460731 0.65713124
0.51565450 0.68387604 0.33436541
0.39567081 0.62320520 0.68109416
0.56457992 0.33798156 0.69718885
0.54321618 0.27301790 0.58520891
0.83022007 0.78082251 0.69901030
0.12121859 0.36547637 0.67264687
0.16264427 0.64816986 0.62394102
0.71840470 0.46082144 0.76235892
0.48554400 0.60314781 0.77390762
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
0.61433541 0.23024755 0.56152344
0.08159349 0.01629283 0.61877344
0.76883856 0.85871917 0.69513772
0.14726394 0.26847604 0.67382717
0.11353869 0.61496870 0.65762592
0.80049722 0.51462936 0.76864279
0.52257470 0.58342433 0.80804990
0.36996471 0.67524637 0.71220121
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95979939 0.86699951 14.27321682
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33190837 3.39775766 12.57842658
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.13573134 5.81702101 14.45034577
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32801532 8.19164212 12.62505095
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92368716 1.18718773 14.44850436
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12636463 3.44256341 12.56051308
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.96289811 6.40178233 15.27553801
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15720248 8.34266232 12.76736262
9.39974964 3.77875463 15.24216200
5.30163233 2.09250882 15.25736727
5.75306494 4.91599814 16.77026452
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.96860680 1.82935469 12.94536426
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.46778356 4.30201477 13.96023590
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89090858 3.96032200 12.04387065
2.56083273 0.70821201 8.35056882
1.47438402 0.71477569 14.92746430
0.09233874 1.43358855 7.87808077
8.73336317 2.24935642 15.41370556
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66355991 6.69564286 13.15889023
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64097267 9.19432368 13.86406808
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78184811 8.44120829 12.17454416
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.05511847 5.28233361 15.88414837
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62585163 1.95171246 13.02250974
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94157074 4.18183456 13.72940624
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83908695 4.25358336 12.05478373
7.34987933 0.97375311 8.43340980
6.51086054 0.94141668 15.25540332
4.90849823 1.83568967 7.92019695
3.83589103 1.44659975 15.52671999
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.08065812 7.00335221 13.72823463
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63271614 9.53144178 13.90280224
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71731355 8.84549944 12.16570185
7.51958358 6.08489354 8.43223021
6.52682057 5.59915750 15.39506041
5.02470246 6.66390697 7.83340583
3.85554299 6.07271089 15.95645603
5.50144741 3.29340047 16.33351728
5.29327229 2.66037378 13.71008708
8.08993003 7.60858440 16.37618963
1.18119273 3.56131870 15.75855562
1.58485781 6.31597453 14.61749056
7.00036529 4.49039157 17.86030082
4.73129611 5.87726527 18.13086007
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
5.98628082 2.24360581 13.15519146
0.79507308 0.15876255 14.49642614
7.49180896 8.36763438 16.28546406
1.43498696 2.61611645 15.78620731
1.10635733 5.99245180 15.40664961
7.80030107 5.01471317 18.00751732
5.09213510 5.68507337 18.93073448
3.60505452 6.57981671 16.68522204
--------------------------------------------------------------------------------------------------------
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) : 0.4229574E+04 (-0.2385587E+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 = 45952.43990787
-Hartree energ DENC = -76070.30285104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.32338599
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01609358
eigenvalues EBANDS = -1924.96235080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.57410201 eV
energy without entropy = 4229.55800843 energy(sigma->0) = 4229.56873748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4655039E+04 (-0.4559039E+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 = 45952.43990787
-Hartree energ DENC = -76070.30285104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.32338599
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02202881
eigenvalues EBANDS = -6580.00753464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.46514661 eV
energy without entropy = -425.48717542 energy(sigma->0) = -425.47248954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5158147E+03 (-0.5135067E+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 = 45952.43990787
-Hartree energ DENC = -76070.30285104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.32338599
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01883601
eigenvalues EBANDS = -7095.81903900
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.27984376 eV
energy without entropy = -941.29867977 energy(sigma->0) = -941.28612243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1238624E+02 (-0.1233977E+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 = 45952.43990787
-Hartree energ DENC = -76070.30285104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.32338599
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01887920
eigenvalues EBANDS = -7108.20532095
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.66608252 eV
energy without entropy = -953.68496172 energy(sigma->0) = -953.67237559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4020076E+00 (-0.4014995E+00)
number of electron 560.0000449 magnetization
augmentation part 51.9082045 magnetization
Broyden mixing:
rms(total) = 0.80939E+01 rms(broyden)= 0.80883E+01
rms(prec ) = 0.84079E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.43990787
-Hartree energ DENC = -76070.30285104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.32338599
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01878173
eigenvalues EBANDS = -7108.60723112
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.06809017 eV
energy without entropy = -954.08687190 energy(sigma->0) = -954.07435074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082870E+03 (-0.4721825E+02)
number of electron 560.0000382 magnetization
augmentation part 42.2108872 magnetization
Broyden mixing:
rms(total) = 0.37443E+01 rms(broyden)= 0.37420E+01
rms(prec ) = 0.37771E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1280
1.1280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.43990787
-Hartree energ DENC = -77381.16976815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.23831678
PAW double counting = 45681.68189647 -45284.97934334
entropy T*S EENTRO = 0.01314894
eigenvalues EBANDS = -5749.72243850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78110893 eV
energy without entropy = -845.79425787 energy(sigma->0) = -845.78549191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4378686E+00 (-0.1432114E+01)
number of electron 560.0000379 magnetization
augmentation part 41.5547876 magnetization
Broyden mixing:
rms(total) = 0.14599E+01 rms(broyden)= 0.14597E+01
rms(prec ) = 0.14882E+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 = 45952.43990787
-Hartree energ DENC = -77589.31419765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.03225477
PAW double counting = 64937.48111294 -64540.36577875
entropy T*S EENTRO = 0.01212840
eigenvalues EBANDS = -5552.34583888
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.34324030 eV
energy without entropy = -845.35536870 energy(sigma->0) = -845.34728310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3441013E+00 (-0.9347879E-01)
number of electron 560.0000380 magnetization
augmentation part 41.7565152 magnetization
Broyden mixing:
rms(total) = 0.60077E+00 rms(broyden)= 0.60076E+00
rms(prec ) = 0.61846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5561
1.0830 1.0830 2.5022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.43990787
-Hartree energ DENC = -77691.76515175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.99779515
PAW double counting = 74744.12438426 -74347.07208003
entropy T*S EENTRO = 0.01203401
eigenvalues EBANDS = -5453.45319956
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.99913905 eV
energy without entropy = -845.01117306 energy(sigma->0) = -845.00315039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.5924754E-01 (-0.4228197E-01)
number of electron 560.0000380 magnetization
augmentation part 41.6858862 magnetization
Broyden mixing:
rms(total) = 0.86977E-01 rms(broyden)= 0.86931E-01
rms(prec ) = 0.99145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4779
2.5169 1.3382 1.0284 1.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.43990787
-Hartree energ DENC = -77822.97412425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.87423255
PAW double counting = 82544.21883003 -82147.71340453
entropy T*S EENTRO = 0.01207295
eigenvalues EBANDS = -5327.51457713
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.93989151 eV
energy without entropy = -844.95196446 energy(sigma->0) = -844.94391583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.2353317E-02 (-0.6239939E-02)
number of electron 560.0000380 magnetization
augmentation part 41.6480117 magnetization
Broyden mixing:
rms(total) = 0.57833E-01 rms(broyden)= 0.57805E-01
rms(prec ) = 0.68167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
2.5573 1.6468 1.0147 1.0147 0.7504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.43990787
-Hartree energ DENC = -77848.02768190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.39909872
PAW double counting = 82125.68489027 -81729.14818236
entropy T*S EENTRO = 0.01182996
eigenvalues EBANDS = -5303.01457174
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.93753819 eV
energy without entropy = -844.94936816 energy(sigma->0) = -844.94148151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5022585E-02 (-0.7324078E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6580038 magnetization
Broyden mixing:
rms(total) = 0.30606E-01 rms(broyden)= 0.30601E-01
rms(prec ) = 0.41860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
2.4947 2.2928 1.0197 1.0197 1.0107 1.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.43990787
-Hartree energ DENC = -77863.91310653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.56685316
PAW double counting = 81889.80346640 -81493.17697892
entropy T*S EENTRO = 0.01181384
eigenvalues EBANDS = -5287.38164241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.93251561 eV
energy without entropy = -844.94432945 energy(sigma->0) = -844.93645355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.4216603E-02 (-0.6169362E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6578392 magnetization
Broyden mixing:
rms(total) = 0.11941E-01 rms(broyden)= 0.11931E-01
rms(prec ) = 0.23090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
2.9778 2.5122 1.1554 1.1554 0.9316 0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.43990787
-Hartree energ DENC = -77884.28989928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.71880959
PAW double counting = 81572.45105160 -81175.75686369
entropy T*S EENTRO = 0.01184980
eigenvalues EBANDS = -5267.22032589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.92829901 eV
energy without entropy = -844.94014881 energy(sigma->0) = -844.93224894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1911034E-03 (-0.4409630E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6625103 magnetization
Broyden mixing:
rms(total) = 0.13574E-01 rms(broyden)= 0.13568E-01
rms(prec ) = 0.18629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5114
3.0969 2.5404 1.1509 1.1509 1.2186 1.1515 0.8909 0.8909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.43990787
-Hartree energ DENC = -77901.74668870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.81667052
PAW double counting = 81479.60049863 -81082.85776301
entropy T*S EENTRO = 0.01180488
eigenvalues EBANDS = -5249.91009129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.92849011 eV
energy without entropy = -844.94029499 energy(sigma->0) = -844.93242507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3581833E-02 (-0.3029753E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6601743 magnetization
Broyden mixing:
rms(total) = 0.87268E-02 rms(broyden)= 0.87167E-02
rms(prec ) = 0.12106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5698
3.3764 2.5028 2.0544 1.1228 1.1228 1.0137 0.9551 0.9899 0.9899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.43990787
-Hartree energ DENC = -77912.47765752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85415870
PAW double counting = 81543.80173943 -81147.06588306
entropy T*S EENTRO = 0.01178189
eigenvalues EBANDS = -5239.21329024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.93207194 eV
energy without entropy = -844.94385383 energy(sigma->0) = -844.93599924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4143367E-02 (-0.9320924E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6596433 magnetization
Broyden mixing:
rms(total) = 0.33380E-02 rms(broyden)= 0.33326E-02
rms(prec ) = 0.56296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7604
5.1409 2.8057 2.4624 1.0843 1.0843 1.1178 1.1178 0.9172 0.9369 0.9369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.43990787
-Hartree energ DENC = -77921.73005305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88027131
PAW double counting = 81609.45526348 -81212.72266775
entropy T*S EENTRO = 0.01180397
eigenvalues EBANDS = -5229.98791214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.93621531 eV
energy without entropy = -844.94801928 energy(sigma->0) = -844.94014996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2871078E-02 (-0.5555790E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6580287 magnetization
Broyden mixing:
rms(total) = 0.33662E-02 rms(broyden)= 0.33641E-02
rms(prec ) = 0.40279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7606
5.6835 2.7705 2.4888 1.0749 1.0749 1.3455 1.0150 1.0150 0.9238 0.9873
0.9873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.43990787
-Hartree energ DENC = -77928.02946275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.89480567
PAW double counting = 81631.79798078 -81235.07069403
entropy T*S EENTRO = 0.01179434
eigenvalues EBANDS = -5223.70058925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.93908639 eV
energy without entropy = -844.95088072 energy(sigma->0) = -844.94301783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1149152E-02 (-0.1977270E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6582522 magnetization
Broyden mixing:
rms(total) = 0.23357E-02 rms(broyden)= 0.23343E-02
rms(prec ) = 0.27980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6943
5.8088 2.7469 2.4670 1.5993 1.0890 1.0890 1.0041 1.0041 0.9712 0.9712
0.8726 0.7079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.43990787
-Hartree energ DENC = -77929.02179584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.89169957
PAW double counting = 81620.20519654 -81223.47690796
entropy T*S EENTRO = 0.01178942
eigenvalues EBANDS = -5222.70729613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.94023554 eV
energy without entropy = -844.95202496 energy(sigma->0) = -844.94416535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.7416148E-03 (-0.2693553E-05)
number of electron 560.0000380 magnetization
augmentation part 41.6584802 magnetization
Broyden mixing:
rms(total) = 0.12872E-02 rms(broyden)= 0.12869E-02
rms(prec ) = 0.16652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8755
7.1503 3.1915 2.5778 2.3746 0.9956 0.9956 0.9643 0.9643 1.0681 1.0681
1.0707 1.0707 0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.43990787
-Hartree energ DENC = -77929.43133859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88715052
PAW double counting = 81608.57287073 -81211.84386194
entropy T*S EENTRO = 0.01178863
eigenvalues EBANDS = -5222.29466537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.94097715 eV
energy without entropy = -844.95276578 energy(sigma->0) = -844.94490670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.6288666E-03 (-0.4107486E-05)
number of electron 560.0000380 magnetization
augmentation part 41.6587106 magnetization
Broyden mixing:
rms(total) = 0.60768E-03 rms(broyden)= 0.60682E-03
rms(prec ) = 0.76777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8884
7.5582 3.5199 2.6270 2.4718 1.0103 1.0103 1.1325 1.1325 1.1030 1.1030
0.9073 0.9073 0.9775 0.9775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.43990787
-Hartree energ DENC = -77930.03334983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88362149
PAW double counting = 81607.07307095 -81210.34448675
entropy T*S EENTRO = 0.01179081
eigenvalues EBANDS = -5221.68933156
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.94160602 eV
energy without entropy = -844.95339683 energy(sigma->0) = -844.94553629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.1402897E-03 (-0.2308257E-05)
number of electron 560.0000380 magnetization
augmentation part 41.6585646 magnetization
Broyden mixing:
rms(total) = 0.55957E-03 rms(broyden)= 0.55883E-03
rms(prec ) = 0.62693E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8626
7.7773 3.7439 2.7478 2.4638 0.9859 0.9859 1.3519 1.2144 1.2144 0.9363
0.9363 1.0328 1.0328 0.7862 0.7294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.43990787
-Hartree energ DENC = -77930.10868666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88515438
PAW double counting = 81606.56930419 -81209.84082646
entropy T*S EENTRO = 0.01179212
eigenvalues EBANDS = -5221.61556276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.94174631 eV
energy without entropy = -844.95353843 energy(sigma->0) = -844.94567701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.4130807E-04 (-0.4202229E-06)
number of electron 560.0000380 magnetization
augmentation part 41.6586058 magnetization
Broyden mixing:
rms(total) = 0.53878E-03 rms(broyden)= 0.53874E-03
rms(prec ) = 0.58072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8427
7.7666 3.8297 2.7804 2.4358 1.8021 1.1663 1.1663 1.0417 1.0417 0.8616
0.9314 0.9314 0.9442 0.9442 0.9199 0.9199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.43990787
-Hartree energ DENC = -77930.10129266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88535583
PAW double counting = 81606.75691892 -81210.02788499
entropy T*S EENTRO = 0.01179199
eigenvalues EBANDS = -5221.62375557
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.94178762 eV
energy without entropy = -844.95357961 energy(sigma->0) = -844.94571828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2151294E-04 (-0.1679448E-06)
number of electron 560.0000380 magnetization
augmentation part 41.6586001 magnetization
Broyden mixing:
rms(total) = 0.30746E-03 rms(broyden)= 0.30742E-03
rms(prec ) = 0.33835E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9135
7.9391 4.5587 2.9261 2.5373 2.2843 1.0173 1.0173 1.1266 1.1266 1.2276
1.0933 1.0933 0.9513 0.9513 0.9379 0.8709 0.8709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.43990787
-Hartree energ DENC = -77930.08569172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88584973
PAW double counting = 81607.94189695 -81211.21264250
entropy T*S EENTRO = 0.01179160
eigenvalues EBANDS = -5221.64009206
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.94180913 eV
energy without entropy = -844.95360073 energy(sigma->0) = -844.94573966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1429548E-04 (-0.2238759E-06)
number of electron 560.0000380 magnetization
augmentation part 41.6585722 magnetization
Broyden mixing:
rms(total) = 0.95922E-04 rms(broyden)= 0.95589E-04
rms(prec ) = 0.11535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8983
7.9243 4.8299 2.9298 2.6009 2.3777 1.5483 1.0374 1.0374 1.0909 1.0909
1.1109 1.1109 0.9294 0.9294 0.9525 0.8547 0.9069 0.9069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.43990787
-Hartree energ DENC = -77930.08678673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88635933
PAW double counting = 81608.20305059 -81211.47362956
entropy T*S EENTRO = 0.01179104
eigenvalues EBANDS = -5221.63968697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.94182343 eV
energy without entropy = -844.95361446 energy(sigma->0) = -844.94575377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1949891E-05 (-0.6010597E-07)
number of electron 560.0000380 magnetization
augmentation part 41.6585722 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.43990787
-Hartree energ DENC = -77930.09544222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88650789
PAW double counting = 81608.37419521 -81211.64485335
entropy T*S EENTRO = 0.01179126
eigenvalues EBANDS = -5221.63110301
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.94182538 eV
energy without entropy = -844.95361663 energy(sigma->0) = -844.94575579
--------------------------------------------------------------------------------------------------------
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 -90.2303 2 -90.2609 3 -90.1220 4 -89.9926 5 -89.9976
6 -90.2222 7 -90.3886 8 -90.1302 9 -90.2093 10 -90.1842
11 -89.9698 12 -90.3194 13 -90.2111 14 -90.1493 15 -90.3674
16 -90.2391 17 -90.9938 18 -90.0055 19 -90.2758 20 -90.1917
21 -90.2714 22 -90.1626 23 -90.1394 24 -90.4602 25 -89.9880
26 -90.4511 27 -90.1884 28 -91.0448 29 -90.6305 30 -90.3894
31 -90.8720 32 -75.4997 33 -76.2068 34 -76.1325 35 -75.9732
36 -76.5134 37 -76.0340 38 -76.1277 39 -75.8155 40 -76.0812
41 -76.1785 42 -76.0892 43 -75.6887 44 -76.1359 45 -76.2172
46 -76.1389 47 -76.5092 48 -75.5267 49 -75.9300 50 -76.0879
51 -75.9635 52 -76.4936 53 -76.1357 54 -76.1411 55 -76.1325
56 -76.0714 57 -76.2071 58 -76.0714 59 -76.2429 60 -76.0735
61 -76.0333 62 -76.2874 63 -75.5283 64 -76.3916 65 -76.1145
66 -76.7385 67 -76.5598 68 -76.3222 69 -76.0963 70 -76.4017
71 -76.0910 72 -76.2222 73 -76.0733 74 -76.3782 75 -76.2036
76 -76.6019 77 -76.2297 78 -76.2166 79 -75.5541 80 -76.0117
81 -76.0762 82 -76.3589 83 -76.5535 84 -76.1364 85 -76.1372
86 -76.7574 87 -76.0711 88 -76.4008 89 -76.0582 90 -76.3035
91 -76.1196 92 -75.8613 93 -76.1357 94 -76.6608 95 -75.9910
96 -76.2457 97 -76.1176 98 -76.1718 99 -75.7974 100 -75.1744
101 -75.2689 102 -38.9875 103 -40.7338 104 -39.0264 105 -40.7050
106 -38.9978 107 -40.7699 108 -39.0304 109 -40.7657 110 -40.2690
111 -40.2090 112 -40.3969 113 -40.0440 114 -39.8610 115 -39.6136
116 -40.6026 117 -41.1682
E-fermi : -1.6452 XC(G=0): -6.1416 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.6603 2.00000
4 -21.5934 2.00000
5 -21.5310 2.00000
6 -21.4503 2.00000
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250 -3.1842 2.00000
251 -3.1496 2.00000
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254 -3.0864 2.00000
255 -3.0675 2.00000
256 -3.0527 2.00000
257 -3.0445 2.00000
258 -3.0383 2.00000
259 -3.0209 2.00000
260 -3.0066 2.00000
261 -2.9777 2.00000
262 -2.9664 2.00000
263 -2.9371 2.00000
264 -2.9256 2.00000
265 -2.8463 2.00000
266 -2.8239 2.00000
267 -2.7971 2.00000
268 -2.7864 2.00000
269 -2.7744 2.00000
270 -2.7233 2.00000
271 -2.6734 2.00000
272 -2.6510 2.00000
273 -2.6199 2.00000
274 -2.6066 2.00000
275 -2.5722 2.00000
276 -2.5339 2.00000
277 -2.4655 2.00000
278 -2.4107 2.00000
279 -2.2147 2.00043
280 -1.8155 2.00415
281 2.5503 -0.00000
282 3.0728 -0.00000
283 3.4067 -0.00000
284 3.7848 0.00000
285 4.3656 0.00000
286 4.3893 0.00000
287 4.3974 0.00000
288 4.4844 0.00000
289 4.6826 0.00000
290 4.7388 0.00000
291 4.8649 0.00000
292 4.9968 0.00000
293 5.0935 0.00000
294 5.2221 0.00000
295 5.2495 0.00000
296 5.3358 0.00000
297 5.3645 0.00000
298 5.3926 0.00000
299 5.4610 0.00000
300 5.5473 0.00000
301 5.5682 0.00000
302 5.7022 0.00000
303 5.7557 0.00000
304 5.8169 0.00000
305 5.8356 0.00000
306 5.9337 0.00000
307 5.9761 0.00000
308 6.0442 0.00000
309 6.1005 0.00000
310 6.1579 0.00000
311 6.1910 0.00000
312 6.2215 0.00000
313 6.2570 0.00000
314 6.2812 0.00000
315 6.3447 0.00000
316 6.3640 0.00000
317 6.3778 0.00000
318 6.4027 0.00000
319 6.4545 0.00000
320 6.4828 0.00000
321 6.5553 0.00000
322 6.5616 0.00000
323 6.6053 0.00000
324 6.6195 0.00000
325 6.6446 0.00000
326 6.7207 0.00000
327 6.7441 0.00000
328 6.7599 0.00000
329 6.8008 0.00000
330 6.8276 0.00000
331 6.8367 0.00000
332 6.8661 0.00000
333 6.8767 0.00000
334 6.9213 0.00000
335 6.9645 0.00000
336 6.9790 0.00000
337 7.0109 0.00000
338 7.0528 0.00000
339 7.0735 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7633 2.00000
3 -21.7030 2.00000
4 -21.6240 2.00000
5 -21.5358 2.00000
6 -21.4822 2.00000
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334 6.9506 0.00000
335 6.9611 0.00000
336 6.9961 0.00000
337 7.0171 0.00000
338 7.0272 0.00000
339 7.1155 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
19.201 26.794 -0.002 -0.001 -0.001 -0.003 -0.002 -0.002
26.794 37.394 -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 7.985 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.985
-0.003 -0.005 7.986 -0.000 0.000 14.903 -0.001 0.000
-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.902 -0.001
-0.002 -0.003 0.000 -0.000 7.985 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 -0.006 -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 -0.006 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
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-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 57421.10266 57518.23816-68987.08961 -18.38557 324.58891 -164.43393
Hartree 67504.06497 67238.44711-56812.38365 20.12929 326.03799 -81.31154
E(xc) -2609.90686 -2608.03107 -2609.46335 0.77531 -0.05921 -0.32724
Local ************************117912.98238 17.67273 -656.11167 209.78036
n-local -805.75079 -797.35739 -783.64208 -9.95521 -1.93247 -3.17541
augment 337.16888 331.18386 328.84475 0.12717 0.40121 2.71354
Kinetic 10554.23785 10459.05086 10422.40385 -1.40996 4.76166 40.48098
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2925468 -31.3356961 -44.7505227 8.9537649 -2.3135748 3.7267581
in kB -14.6155371 -22.5692731 -32.2311897 6.4488743 -1.6663329 2.6841664
external PRESSURE = -23.1386666 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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0.825E+02 -.145E+03 -.683E+03 -.954E+02 0.167E+03 0.655E+03 0.129E+02 -.224E+02 0.278E+02 -.180E-03 0.101E-03 0.666E-03
-.888E+02 0.783E+02 -.908E+03 0.772E+02 -.110E+03 0.920E+03 0.110E+02 0.314E+02 -.123E+02 0.154E-03 -.377E-03 0.498E-03
0.118E+03 -.119E+03 -.795E+03 -.146E+03 0.138E+03 0.769E+03 0.276E+02 -.195E+02 0.196E+02 -.495E-04 -.159E-03 0.301E-03
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 -.186E-04 -.724E-04 -.332E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.105E-04 -.470E-04 -.815E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 -.181E-04 -.226E-04 0.251E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.196E-04 0.763E-04 -.579E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 -.140E-04 -.663E-04 -.468E-05
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.473E-04 -.462E-04 -.839E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 -.219E-04 -.435E-04 0.475E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.456E-04 0.736E-04 -.576E-04
-.295E+02 0.389E+02 -.275E+02 0.350E+02 -.422E+02 0.227E+02 -.549E+01 0.324E+01 0.465E+01 0.459E-04 -.472E-04 0.450E-04
0.454E+02 0.540E+02 -.950E+02 -.511E+02 -.586E+02 0.916E+02 0.576E+01 0.462E+01 0.339E+01 -.574E-04 -.782E-05 0.578E-04
0.484E+02 -.750E+02 -.146E+03 -.535E+02 0.817E+02 0.145E+03 0.504E+01 -.661E+01 0.531E+00 -.121E-04 0.308E-04 0.667E-04
-.254E+02 0.747E+02 -.161E+03 0.277E+02 -.825E+02 0.161E+03 -.229E+01 0.782E+01 -.348E+00 -.348E-04 -.540E-05 0.153E-03
0.262E+02 -.364E+01 -.196E+03 -.305E+02 0.114E+01 0.203E+03 0.415E+01 0.256E+01 -.648E+01 -.240E-04 -.103E-05 0.123E-03
-.821E+02 -.422E+02 -.159E+03 0.890E+02 0.468E+02 0.160E+03 -.704E+01 -.432E+01 -.141E+01 -.123E-05 -.709E-04 0.429E-04
-.213E+02 0.593E+01 -.194E+03 0.277E+02 -.931E+01 0.208E+03 -.420E+01 0.222E+01 -.973E+01 0.264E-04 -.580E-04 0.611E-05
0.426E+02 -.749E+02 -.203E+03 -.460E+02 0.819E+02 0.213E+03 0.246E+01 -.541E+01 -.813E+01 -.122E-04 0.164E-04 0.109E-03
-----------------------------------------------------------------------------------------------
-.903E+02 -.870E+02 0.360E+02 0.554E-12 0.568E-13 -.301E-11 0.903E+02 0.870E+02 -.359E+02 0.660E-03 -.168E-02 0.267E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.008704 0.078114 0.146010
3.59852 1.21201 7.19910 -0.069713 -0.058305 0.001237
2.95980 0.86700 14.27322 -0.107983 -0.082710 -0.131457
0.93550 3.87752 3.50982 -0.001731 -0.035667 0.039564
0.86725 3.72603 10.84013 -0.136565 0.409590 -0.485962
3.38170 3.61775 5.35951 -0.005622 0.016830 -0.018064
3.33191 3.39776 12.57843 0.061021 0.271881 0.339582
1.21249 6.15458 8.95201 -0.095167 -0.197348 0.259314
3.65594 6.08705 7.18763 -0.018538 0.009323 0.107517
3.13573 5.81702 14.45035 -0.198768 0.332308 -0.007161
1.06302 8.73520 3.43736 0.003600 -0.002249 0.033230
0.81718 8.54004 10.86348 0.268554 -0.130011 -0.012782
3.46113 8.49872 5.35635 -0.012887 -0.034811 -0.019160
3.32802 8.19164 12.62505 0.035572 -0.242542 0.084808
6.04509 1.69179 9.06343 0.031127 -0.045951 -0.138560
8.42924 0.96791 7.22369 0.067900 -0.026347 -0.032571
7.92369 1.18719 14.44850 0.093318 -0.004396 -0.060595
5.77098 3.59982 3.48316 0.048028 -0.010550 0.059583
5.80366 4.14238 10.80307 -0.180287 0.834261 -0.152465
8.20936 3.39079 5.37960 0.028850 0.036598 -0.016654
8.12636 3.44256 12.56051 -0.070042 0.043828 0.010012
6.11699 6.61877 9.02632 -0.060374 -0.057678 0.176126
8.49158 5.89577 7.15046 0.042940 0.029560 0.082771
7.96290 6.40178 15.27554 -0.576707 -0.233018 0.089968
5.84218 8.47711 3.46119 0.041609 0.001344 0.066517
5.70641 9.01642 10.85556 0.418543 -0.667643 0.659368
8.30775 8.28976 5.30811 -0.000735 0.013616 -0.036124
8.15720 8.34266 12.76736 -0.048689 -0.005329 0.044236
9.39975 3.77875 15.24216 -0.056204 0.063778 0.105244
5.30163 2.09251 15.25737 -0.038593 0.832706 0.555453
5.75306 4.91600 16.77026 0.812281 0.208332 1.802819
0.65333 0.17188 2.42458 -0.010771 -0.009993 -0.006394
0.74994 0.30361 10.27605 -0.116941 0.023931 -0.104334
2.89341 2.36961 6.29161 0.000714 0.025426 0.003816
2.96861 1.82935 12.94536 -0.005852 0.021617 0.029210
1.46045 2.64167 2.52413 0.007890 0.032202 -0.015420
1.47769 2.71859 9.72552 -0.019471 -0.157984 -0.111969
4.03057 4.79419 6.27937 0.019984 -0.089813 -0.036616
3.46778 4.30201 13.96024 0.068505 0.230585 0.302458
4.48867 3.03385 4.31613 0.037219 -0.020014 -0.022247
4.32554 3.67707 11.26406 -0.475666 -0.666257 1.313439
2.12600 4.26732 4.55778 -0.050472 0.021554 -0.012825
1.89091 3.96032 12.04387 0.030701 0.018905 0.039190
2.56083 0.70821 8.35057 0.041493 -0.004154 -0.046150
1.47438 0.71478 14.92746 -0.066522 -0.030341 -0.015619
0.09234 1.43359 7.87808 -0.041828 0.022925 -0.059793
8.73336 2.24936 15.41371 0.009869 0.002973 0.000538
0.45069 5.09392 2.57366 -0.007478 -0.002036 0.000600
0.64666 5.15975 10.10701 -0.229254 0.142312 -0.418202
2.96019 7.25541 6.28748 -0.016791 0.064359 -0.039564
3.66356 6.69564 13.15889 0.010296 0.126352 0.357049
1.57142 7.45479 2.50207 0.004121 -0.011864 -0.010319
1.35941 7.60751 9.65855 -0.025427 0.101124 0.007536
4.06550 9.69238 6.28906 0.021598 -0.045242 -0.010389
3.64097 9.19432 13.86407 -0.005013 0.033025 0.026459
4.59993 7.91068 4.35144 0.028692 0.002267 -0.006331
4.24174 8.50351 11.33393 0.362668 0.162153 -0.393301
2.23129 9.13437 4.50555 -0.035959 0.023207 -0.006465
1.78185 8.44121 12.17454 -0.041078 -0.005227 -0.014623
2.65578 5.64968 8.40041 0.063540 0.022504 -0.092665
0.23574 6.28246 7.66394 -0.021819 0.058632 -0.096074
9.05512 5.28233 15.88415 0.029363 -0.027789 0.014888
5.39286 9.64919 2.45196 0.008401 -0.014569 -0.014765
5.56414 0.80571 10.34677 0.082216 -0.040816 0.206933
7.92117 1.92295 6.01240 -0.026880 0.039402 0.008430
7.62585 1.95171 13.02251 0.001828 -0.063809 0.044560
6.29447 2.33133 2.54012 -0.012933 0.015014 -0.012303
6.37552 3.18754 9.61375 0.062996 -0.077994 0.139377
8.52188 4.35878 6.64657 -0.006980 -0.104926 -0.067418
8.94157 4.18183 13.72941 0.049401 0.025526 0.022547
9.45771 3.23266 4.35854 0.071344 -0.026271 -0.032623
9.17844 3.20512 11.41567 1.216002 -0.313654 -1.865493
6.93539 3.97313 4.56129 -0.061877 0.016564 -0.018695
6.83909 4.25358 12.05478 -0.043400 0.011267 -0.044454
7.34988 0.97375 8.43341 -0.072660 0.021988 0.042587
6.51086 0.94142 15.25540 -0.077308 -0.019818 0.026417
4.90850 1.83569 7.92020 0.046812 0.009157 0.046622
3.83589 1.44660 15.52672 0.078437 -0.072476 0.037766
5.35614 4.78866 2.48025 -0.007402 0.007750 -0.036335
5.68422 5.66589 10.26642 -0.185048 0.060434 -0.357203
8.00619 6.80270 5.89388 -0.030127 0.051695 -0.029418
8.08066 7.00335 13.72823 0.074263 -0.020952 0.013685
6.33458 7.19421 2.52223 0.006810 0.007877 -0.012352
6.27448 8.11851 9.63065 -0.011081 0.095317 -0.103617
8.62408 9.22829 6.60010 0.010993 -0.044094 -0.015524
8.63272 9.53144 13.90280 -0.017311 0.111328 0.039637
9.55504 8.15649 4.28762 0.075999 -0.023418 -0.018377
9.08290 8.09782 11.38952 -0.699269 0.278974 1.676889
7.03777 8.88650 4.49301 -0.076802 0.046345 -0.036817
6.71731 8.84550 12.16570 -0.062945 0.027983 -0.046140
7.51958 6.08489 8.43223 -0.006896 -0.012808 -0.042897
6.52682 5.59916 15.39506 -1.078395 0.021016 1.090807
5.02470 6.66391 7.83341 -0.020203 0.017623 -0.081864
3.85554 6.07271 15.95646 1.493250 -2.801731 -4.170056
5.50145 3.29340 16.33352 -0.659821 1.150632 0.023332
5.29327 2.66037 13.71009 -0.113011 -0.026122 -0.042351
8.08993 7.60858 16.37619 0.119505 -0.000689 0.049097
1.18119 3.56132 15.75856 -0.038747 0.055631 -0.047612
1.58486 6.31597 14.61749 0.086160 -0.096892 0.121862
7.00037 4.49039 17.86030 -0.598500 0.151743 -0.317075
4.73130 5.87727 18.13086 -0.585470 -0.517405 -6.625323
0.96103 1.11568 2.52083 0.002286 -0.016082 -0.007465
1.90207 2.92574 1.70741 0.006922 -0.015729 0.005584
0.89076 5.98822 2.57460 0.008190 0.004504 -0.001957
2.00258 7.70348 1.66802 -0.000605 -0.011232 0.021138
5.72800 0.84158 2.53904 0.005123 -0.011921 -0.022645
6.67070 2.59686 1.68494 0.003067 -0.011118 0.008010
5.73064 5.71084 2.54542 0.014596 0.015113 -0.002827
6.72419 7.44694 1.66909 0.007976 -0.016942 0.015408
5.98628 2.24361 13.15519 0.057923 -0.037521 -0.097690
0.79507 0.15876 14.49643 -0.007869 0.010622 0.007055
7.49181 8.36763 16.28546 -0.030051 0.044843 -0.000835
1.43499 2.61612 15.78621 0.025003 -0.050744 0.004841
1.10636 5.99245 15.40665 -0.083271 0.061284 -0.034847
7.80030 5.01471 18.00752 -0.120276 0.321575 -0.151880
5.09214 5.68507 18.93073 2.231038 -1.168501 4.247134
3.60505 6.57982 16.68522 -0.943747 1.524178 2.331460
-----------------------------------------------------------------------------------
total drift: -0.002433 -0.030370 0.057584
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.9418253751 eV
energy without entropy= -844.9536166311 energy(sigma->0) = -844.94575579
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.989 0.505 2.125
4 0.627 0.982 0.503 2.113
5 0.623 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.603 0.918 0.465 1.986
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.949 0.469 2.037
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.626 0.993 0.522 2.140
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 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.036 0.561 2.234
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.933 0.457 2.007
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.897 0.437 1.935
29 0.622 0.951 0.469 2.041
30 0.625 0.970 0.490 2.085
31 0.590 0.777 0.326 1.693
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 2.988 0.006 4.227
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 4.249
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 2.960 0.006 4.202
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 2.979 0.006 4.224
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.234
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 1.243 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 2.999 0.007 4.248
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
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 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.973 0.008 4.225
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 2.968 0.004 4.202
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 2.949 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 3.007 0.005 4.244
92 1.241 2.937 0.006 4.184
93 1.231 3.007 0.005 4.242
94 1.230 2.999 0.009 4.238
95 1.229 2.967 0.004 4.200
96 1.246 2.981 0.011 4.238
97 1.243 2.956 0.011 4.210
98 1.246 2.956 0.011 4.213
99 1.246 2.956 0.011 4.213
100 1.243 2.940 0.010 4.192
101 1.257 2.903 0.012 4.172
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 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.161
116 0.182 0.008 0.001 0.191
117 0.163 0.008 0.001 0.171
--------------------------------------------------
tot 108.14 238.98 15.92 363.04
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): 1044.272
User time (sec): 855.586
System time (sec): 188.686
Elapsed time (sec): 1044.510
Maximum memory used (kb): 944184.
Average memory used (kb): N/A
Minor page faults: 309719
Major page faults: 0
Voluntary context switches: 21941