./iterations/neb0_image07_iter17_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 01:00:02
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 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 0.350 0.537- 43 1.64 35 1.66 39 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 0.322 0.598 0.617- 94 1.62 39 1.62 99 1.63 51 1.64
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 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 1.61 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 0.815 0.656 0.652- 97 1.65 92 1.66 82 1.67 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 1.68
30 0.544 0.217 0.652- 95 1.63 78 1.63 96 1.66 76 1.69
31 0.586 0.510 0.719- 100 1.69 101 1.71 95 1.72 92 1.75
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 1.68
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 1.64
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 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 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.866 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.929 0.542 0.678- 29 1.67 24 1.69
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 0.393 0.148 0.663- 30 1.63 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.830 0.719 0.586- 28 1.65 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.886 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 0.665 0.576 0.658- 24 1.66 31 1.75
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.398 0.619 0.678- 117 1.00 10 1.62
95 0.561 0.344 0.697- 30 1.63 31 1.72
96 0.543 0.273 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 0.98 10 1.63
100 0.714 0.463 0.763- 115 0.98 31 1.69
101 0.488 0.598 0.768- 116 1.06 31 1.71
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 0.082 0.016 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.148 0.268 0.674- 98 0.98
114 0.114 0.615 0.658- 99 0.98
115 0.797 0.518 0.769- 100 0.98
116 0.523 0.585 0.810- 101 1.06
117 0.371 0.671 0.713- 94 1.00
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.303347110 0.088732420 0.609080370
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342316520 0.349502640 0.537436510
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.321529890 0.598128950 0.617155130
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341781130 0.839943110 0.539029900
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813427810 0.121960160 0.616747560
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833820630 0.353364170 0.536173510
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.815090240 0.655939630 0.652121980
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.837149990 0.856212170 0.545012410
0.964395970 0.387859550 0.650714760
0.543700430 0.217372770 0.651758760
0.585581780 0.510371170 0.719092610
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.304334880 0.187806160 0.552554590
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356374460 0.442788630 0.596511380
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194404580 0.406595840 0.514076320
0.262802610 0.072679470 0.356440280
0.151119160 0.073044480 0.637198700
0.009476160 0.147120430 0.336272340
0.896285370 0.230912430 0.657986550
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.376209110 0.687317530 0.562419710
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373831310 0.943662310 0.591754450
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182959560 0.866056320 0.519631810
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.928703340 0.541571020 0.678248670
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782812320 0.200125380 0.555899800
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918104590 0.429157420 0.585989230
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701890760 0.436533700 0.514449780
0.754273190 0.099930330 0.359976310
0.667909110 0.096737020 0.651185610
0.503729170 0.188385610 0.338070050
0.393478870 0.147989040 0.662705580
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.830058120 0.718571390 0.585879240
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885935010 0.978439780 0.593479770
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689330220 0.907748270 0.519188610
0.771688900 0.624455430 0.359925960
0.664790300 0.576059330 0.657879300
0.515654500 0.683876040 0.334365410
0.398083170 0.619364340 0.678012120
0.560640990 0.343669360 0.696883300
0.542707920 0.272526210 0.584777560
0.830531350 0.780814960 0.699083580
0.121270750 0.365644320 0.672663240
0.162846950 0.647659310 0.624279410
0.714135880 0.463491790 0.763452680
0.488246950 0.597688780 0.767565910
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
0.614556470 0.229808830 0.561210800
0.081549360 0.016073720 0.618814490
0.768647210 0.858644130 0.695127270
0.147534780 0.268472750 0.673955330
0.113818700 0.614986670 0.657944990
0.797450440 0.518283200 0.768689640
0.522725040 0.584968640 0.809965030
0.370824390 0.671023200 0.712892710
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
0.30334711 0.08873242 0.60908037
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34231652 0.34950264 0.53743651
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32152989 0.59812895 0.61715513
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34178113 0.83994311 0.53902990
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81342781 0.12196016 0.61674756
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83382063 0.35336417 0.53617351
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81509024 0.65593963 0.65212198
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83714999 0.85621217 0.54501241
0.96439597 0.38785955 0.65071476
0.54370043 0.21737277 0.65175876
0.58558178 0.51037117 0.71909261
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30433488 0.18780616 0.55255459
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35637446 0.44278863 0.59651138
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19440458 0.40659584 0.51407632
0.26280261 0.07267947 0.35644028
0.15111916 0.07304448 0.63719870
0.00947616 0.14712043 0.33627234
0.89628537 0.23091243 0.65798655
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37620911 0.68731753 0.56241971
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37383131 0.94366231 0.59175445
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18295956 0.86605632 0.51963181
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92870334 0.54157102 0.67824867
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78281232 0.20012538 0.55589980
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91810459 0.42915742 0.58598923
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70189076 0.43653370 0.51444978
0.75427319 0.09993033 0.35997631
0.66790911 0.09673702 0.65118561
0.50372917 0.18838561 0.33807005
0.39347887 0.14798904 0.66270558
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.83005812 0.71857139 0.58587924
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88593501 0.97843978 0.59347977
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68933022 0.90774827 0.51918861
0.77168890 0.62445543 0.35992596
0.66479030 0.57605933 0.65787930
0.51565450 0.68387604 0.33436541
0.39808317 0.61936434 0.67801212
0.56064099 0.34366936 0.69688330
0.54270792 0.27252621 0.58477756
0.83053135 0.78081496 0.69908358
0.12127075 0.36564432 0.67266324
0.16284695 0.64765931 0.62427941
0.71413588 0.46349179 0.76345268
0.48824695 0.59768878 0.76756591
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
0.61455647 0.22980883 0.56121080
0.08154936 0.01607372 0.61881449
0.76864721 0.85864413 0.69512727
0.14753478 0.26847275 0.67395533
0.11381870 0.61498667 0.65794499
0.79745044 0.51828320 0.76868964
0.52272504 0.58496864 0.80996503
0.37082439 0.67102320 0.71289271
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95591131 0.86463709 14.26934000
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33564171 3.40566557 12.59089058
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.13309014 5.82835989 14.45851290
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.33042470 8.18467445 12.62822001
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92630088 1.18841883 14.44896448
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12501504 3.44329355 12.56130142
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.94250013 6.39168566 15.27770507
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15745739 8.34320537 12.76837634
9.39738294 3.77942757 15.24473717
5.29799097 2.11814983 15.26919567
5.70609625 4.97322000 16.84667156
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.96553646 1.83004332 12.94507212
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.47262678 4.31467410 13.97487773
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89434044 3.96199998 12.04361552
2.56083273 0.70821201 8.35056882
1.47255345 0.71176879 14.92808724
0.09233874 1.43358855 7.87808077
8.73369146 2.25008461 15.41509834
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66590195 6.69744195 13.17618899
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64273191 9.19534752 13.86343389
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78281650 8.43912992 12.17376776
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.04958253 5.27724132 15.88979280
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62797375 1.95008574 13.02344263
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94630492 4.18184723 13.72836816
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83944817 4.25372406 12.05236482
7.34987933 0.97375311 8.43340980
6.50832010 0.94263648 15.25576809
4.90849823 1.83568967 7.92019695
3.83418402 1.44205256 15.52565426
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.08835194 7.00198957 13.72579135
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63283424 9.53423032 13.90385414
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71705425 8.84538962 12.16338461
7.51958358 6.08489354 8.43223021
6.47792942 5.61330645 15.41258572
5.02470246 6.66390697 7.83340583
3.87904980 6.03528433 15.88425098
5.46306521 3.34882422 16.32635895
5.28831964 2.65558260 13.69998155
8.09296324 7.60851083 16.37790641
1.18170099 3.56295526 15.75893913
1.58683279 6.31099957 14.62541825
6.95876854 4.51641232 17.88592508
4.75763452 5.82407073 17.98228852
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
5.98843490 2.23933078 13.14786703
0.79464306 0.15662747 14.49738785
7.48994438 8.36690317 16.28521924
1.43762611 2.61608439 15.78920981
1.10908583 5.99262691 15.41412468
7.77061227 5.05031735 18.00861491
5.09360006 5.70012162 18.97560153
3.61343152 6.53866479 16.70142228
--------------------------------------------------------------------------------------------------------
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) : 0.4228731E+04 (-0.2385007E+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 = 46031.42856243
-Hartree energ DENC = -76156.26086188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.22924099
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00517972
eigenvalues EBANDS = -1918.73148705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.73055062 eV
energy without entropy = 4228.72537090 energy(sigma->0) = 4228.72882404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4653467E+04 (-0.4555853E+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 = 46031.42856243
-Hartree energ DENC = -76156.26086188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.22924099
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01827937
eigenvalues EBANDS = -6572.21137771
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.73624039 eV
energy without entropy = -424.75451975 energy(sigma->0) = -424.74233351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5167498E+03 (-0.5144317E+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 = 46031.42856243
-Hartree energ DENC = -76156.26086188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.22924099
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01654560
eigenvalues EBANDS = -7088.95943260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.48602905 eV
energy without entropy = -941.50257465 energy(sigma->0) = -941.49154425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1244898E+02 (-0.1240074E+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 = 46031.42856243
-Hartree energ DENC = -76156.26086188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.22924099
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01692075
eigenvalues EBANDS = -7101.40878343
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.93500472 eV
energy without entropy = -953.95192548 energy(sigma->0) = -953.94064497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4105415E+00 (-0.4099709E+00)
number of electron 560.0000482 magnetization
augmentation part 51.8417351 magnetization
Broyden mixing:
rms(total) = 0.80855E+01 rms(broyden)= 0.80799E+01
rms(prec ) = 0.83984E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -76156.26086188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.22924099
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01679012
eigenvalues EBANDS = -7101.81919425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.34554618 eV
energy without entropy = -954.36233629 energy(sigma->0) = -954.35114288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1077555E+03 (-0.4701732E+02)
number of electron 560.0000410 magnetization
augmentation part 42.1844057 magnetization
Broyden mixing:
rms(total) = 0.37407E+01 rms(broyden)= 0.37384E+01
rms(prec ) = 0.37739E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
1.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -77473.99195465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.86867025
PAW double counting = 45699.28226590 -45302.52631942
entropy T*S EENTRO = 0.01164923
eigenvalues EBANDS = -5736.38010513
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59006039 eV
energy without entropy = -846.60170962 energy(sigma->0) = -846.59394346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4745533E+00 (-0.1445462E+01)
number of electron 560.0000408 magnetization
augmentation part 41.5188446 magnetization
Broyden mixing:
rms(total) = 0.14566E+01 rms(broyden)= 0.14564E+01
rms(prec ) = 0.14854E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
1.2732 1.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -77689.58962927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.70876050
PAW double counting = 64999.91659445 -64602.76189055
entropy T*S EENTRO = 0.01160005
eigenvalues EBANDS = -5531.54667572
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11550711 eV
energy without entropy = -846.12710716 energy(sigma->0) = -846.11937379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3680382E+00 (-0.9581829E-01)
number of electron 560.0000410 magnetization
augmentation part 41.7264693 magnetization
Broyden mixing:
rms(total) = 0.59904E+00 rms(broyden)= 0.59902E+00
rms(prec ) = 0.61748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
1.0841 1.0841 2.5093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -77797.39990188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.63053610
PAW double counting = 74802.68264733 -74405.56621966
entropy T*S EENTRO = 0.01167381
eigenvalues EBANDS = -5427.25193799
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.74746887 eV
energy without entropy = -845.75914268 energy(sigma->0) = -845.75136014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.8215726E-01 (-0.4296773E-01)
number of electron 560.0000409 magnetization
augmentation part 41.6539823 magnetization
Broyden mixing:
rms(total) = 0.87477E-01 rms(broyden)= 0.87433E-01
rms(prec ) = 0.10132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4912
2.5166 1.0333 1.0333 1.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -77936.53499220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.54605681
PAW double counting = 82639.40970243 -82242.83521803
entropy T*S EENTRO = 0.01173409
eigenvalues EBANDS = -5293.40832814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66531162 eV
energy without entropy = -845.67704570 energy(sigma->0) = -845.66922298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.7484804E-02 (-0.7092375E-02)
number of electron 560.0000409 magnetization
augmentation part 41.6126237 magnetization
Broyden mixing:
rms(total) = 0.57425E-01 rms(broyden)= 0.57395E-01
rms(prec ) = 0.69403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3979
2.5591 1.6734 1.0222 1.0222 0.7127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -77964.84994757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.07452029
PAW double counting = 82164.36547781 -81767.75579509
entropy T*S EENTRO = 0.01174754
eigenvalues EBANDS = -5265.64956321
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65782681 eV
energy without entropy = -845.66957435 energy(sigma->0) = -845.66174266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.8191699E-02 (-0.7946512E-03)
number of electron 560.0000409 magnetization
augmentation part 41.6253944 magnetization
Broyden mixing:
rms(total) = 0.31081E-01 rms(broyden)= 0.31076E-01
rms(prec ) = 0.44143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
2.4966 2.2706 1.0277 1.0277 1.0132 1.0132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -77981.76189050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.22505915
PAW double counting = 81949.73709771 -81553.03680339
entropy T*S EENTRO = 0.01188741
eigenvalues EBANDS = -5248.97071891
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64963511 eV
energy without entropy = -845.66152252 energy(sigma->0) = -845.65359758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.7465907E-02 (-0.7197411E-03)
number of electron 560.0000409 magnetization
augmentation part 41.6253273 magnetization
Broyden mixing:
rms(total) = 0.12958E-01 rms(broyden)= 0.12945E-01
rms(prec ) = 0.25255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5198
3.0106 2.5054 1.1677 1.1677 0.9479 0.9196 0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78005.30827732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.38204428
PAW double counting = 81637.94704640 -81241.17921120
entropy T*S EENTRO = 0.01236005
eigenvalues EBANDS = -5225.64186484
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64216921 eV
energy without entropy = -845.65452925 energy(sigma->0) = -845.64628922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1168285E-02 (-0.5832181E-03)
number of electron 560.0000409 magnetization
augmentation part 41.6311065 magnetization
Broyden mixing:
rms(total) = 0.15236E-01 rms(broyden)= 0.15227E-01
rms(prec ) = 0.20575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5327
3.1957 2.5429 1.3420 1.1394 1.1394 1.0631 0.9193 0.9193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78025.99363377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48186663
PAW double counting = 81546.93063345 -81150.10890649
entropy T*S EENTRO = 0.01323983
eigenvalues EBANDS = -5205.10993399
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64100092 eV
energy without entropy = -845.65424075 energy(sigma->0) = -845.64541420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3674233E-02 (-0.4672254E-03)
number of electron 560.0000409 magnetization
augmentation part 41.6286304 magnetization
Broyden mixing:
rms(total) = 0.10231E-01 rms(broyden)= 0.10214E-01
rms(prec ) = 0.13638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6053
3.4958 2.4686 2.0868 1.1949 1.1949 1.0716 0.9145 1.0102 1.0102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78038.71064097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.51984229
PAW double counting = 81609.76657397 -81212.95152973
entropy T*S EENTRO = 0.01433033
eigenvalues EBANDS = -5192.42898446
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64467515 eV
energy without entropy = -845.65900548 energy(sigma->0) = -845.64945193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4491094E-02 (-0.1582078E-03)
number of electron 560.0000409 magnetization
augmentation part 41.6267696 magnetization
Broyden mixing:
rms(total) = 0.58776E-02 rms(broyden)= 0.58496E-02
rms(prec ) = 0.80651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6642
4.4604 2.6491 2.4738 1.1387 1.1387 1.0449 1.0449 0.9437 0.9437 0.8042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78049.75060375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55459982
PAW double counting = 81693.29023214 -81296.48186707
entropy T*S EENTRO = 0.01646520
eigenvalues EBANDS = -5181.42372603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64916625 eV
energy without entropy = -845.66563145 energy(sigma->0) = -845.65465465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1861855E-02 (-0.8870593E-04)
number of electron 560.0000409 magnetization
augmentation part 41.6258834 magnetization
Broyden mixing:
rms(total) = 0.87779E-02 rms(broyden)= 0.87409E-02
rms(prec ) = 0.10682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6057
4.6875 2.7387 2.4514 1.1062 1.1062 1.0878 1.0878 0.9661 0.9661 0.8938
0.5715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78055.11341193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.56101018
PAW double counting = 81707.47303919 -81310.66675170
entropy T*S EENTRO = 0.01928526
eigenvalues EBANDS = -5176.06993253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65102810 eV
energy without entropy = -845.67031337 energy(sigma->0) = -845.65745652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.3289879E-04 (-0.3783698E-04)
number of electron 560.0000409 magnetization
augmentation part 41.6252824 magnetization
Broyden mixing:
rms(total) = 0.69232E-02 rms(broyden)= 0.69158E-02
rms(prec ) = 0.82629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5320
4.7840 2.7203 2.4421 1.1064 1.1064 1.0941 1.0941 0.9005 0.9725 0.9725
0.8546 0.3366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78054.81353348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.56346087
PAW double counting = 81712.40566732 -81315.60061268
entropy T*S EENTRO = 0.01728702
eigenvalues EBANDS = -5176.36899768
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65099520 eV
energy without entropy = -845.66828223 energy(sigma->0) = -845.65675754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2913
total energy-change (2. order) :-0.2401312E-03 (-0.1391790E-04)
number of electron 560.0000409 magnetization
augmentation part 41.6251755 magnetization
Broyden mixing:
rms(total) = 0.62816E-02 rms(broyden)= 0.62773E-02
rms(prec ) = 0.75183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
5.0976 2.6877 2.4965 1.2912 1.1254 1.1254 1.0668 1.0668 0.9429 0.9429
0.8450 0.7754 0.7754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78054.90306904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.56360958
PAW double counting = 81710.03707457 -81313.23160924
entropy T*S EENTRO = 0.01661347
eigenvalues EBANDS = -5176.27958810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65123533 eV
energy without entropy = -845.66784881 energy(sigma->0) = -845.65677316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) :-0.7346413E-03 (-0.1124216E-04)
number of electron 560.0000409 magnetization
augmentation part 41.6257278 magnetization
Broyden mixing:
rms(total) = 0.50748E-02 rms(broyden)= 0.50647E-02
rms(prec ) = 0.60696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6728
5.9301 1.7011 2.8676 2.4880 1.2186 1.2186 1.1967 1.1967 1.1446 1.1446
0.8898 0.8949 0.8949 0.6335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78054.93945134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55883395
PAW double counting = 81713.30040647 -81316.49422290
entropy T*S EENTRO = 0.01533338
eigenvalues EBANDS = -5176.23860296
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65196998 eV
energy without entropy = -845.66730335 energy(sigma->0) = -845.65708110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4083
total energy-change (2. order) :-0.1922127E-02 (-0.1002318E-03)
number of electron 560.0000409 magnetization
augmentation part 41.6260447 magnetization
Broyden mixing:
rms(total) = 0.57230E-02 rms(broyden)= 0.57018E-02
rms(prec ) = 0.63699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5944
5.9395 1.7717 2.8729 2.4939 1.2911 1.2911 1.1655 1.1655 1.1340 1.1340
0.8879 0.8940 0.8940 0.6363 0.3442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78054.80088444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54902663
PAW double counting = 81709.26504309 -81312.46048413
entropy T*S EENTRO = 0.01311688
eigenvalues EBANDS = -5176.36544357
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65389210 eV
energy without entropy = -845.66700899 energy(sigma->0) = -845.65826440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4967566E-03 (-0.8384325E-04)
number of electron 560.0000409 magnetization
augmentation part 41.6260327 magnetization
Broyden mixing:
rms(total) = 0.89650E-02 rms(broyden)= 0.89621E-02
rms(prec ) = 0.97613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5189
5.9389 1.8151 2.8708 2.4950 1.3221 1.3221 1.1381 1.1381 1.1342 1.1342
0.8863 0.8914 0.8914 0.6730 0.3260 0.3260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78054.18120705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54965510
PAW double counting = 81709.36150246 -81312.55766041
entropy T*S EENTRO = 0.01256326
eigenvalues EBANDS = -5176.98497565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65438886 eV
energy without entropy = -845.66695212 energy(sigma->0) = -845.65857661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.7508147E-04 (-0.1348661E-04)
number of electron 560.0000409 magnetization
augmentation part 41.6259429 magnetization
Broyden mixing:
rms(total) = 0.99213E-02 rms(broyden)= 0.99211E-02
rms(prec ) = 0.10724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4376
5.9227 1.8372 2.8647 2.4961 1.3184 1.3184 1.1464 1.1464 1.1269 1.1269
0.8759 0.8871 0.8871 0.6986 0.2989 0.2989 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78054.03710491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54970755
PAW double counting = 81709.45957585 -81312.65570174
entropy T*S EENTRO = 0.01247938
eigenvalues EBANDS = -5177.12915350
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65446394 eV
energy without entropy = -845.66694332 energy(sigma->0) = -845.65862373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.1260310E-04 (-0.3446923E-06)
number of electron 560.0000409 magnetization
augmentation part 41.6259757 magnetization
Broyden mixing:
rms(total) = 0.10022E-01 rms(broyden)= 0.10022E-01
rms(prec ) = 0.10816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
6.0303 2.8505 2.5030 1.4402 1.4402 1.4045 1.4045 1.1757 1.1757 1.0011
1.0011 0.9958 0.9958 0.8634 0.8634 0.5317 0.3842 0.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78054.10126178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54967964
PAW double counting = 81709.52438651 -81312.72058063
entropy T*S EENTRO = 0.01251256
eigenvalues EBANDS = -5177.06492107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65445134 eV
energy without entropy = -845.66696390 energy(sigma->0) = -845.65862219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3678
total energy-change (2. order) : 0.2209701E-03 (-0.2468285E-04)
number of electron 560.0000409 magnetization
augmentation part 41.6260379 magnetization
Broyden mixing:
rms(total) = 0.86786E-02 rms(broyden)= 0.86773E-02
rms(prec ) = 0.93173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
6.4922 2.0041 2.0041 2.9011 2.5082 1.6080 1.6080 1.0934 1.0934 1.0914
1.0914 0.9825 0.9825 0.8386 0.8386 0.8246 0.5419 0.3931 0.3931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78055.36052552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55269464
PAW double counting = 81708.53432628 -81311.73228751
entropy T*S EENTRO = 0.01339037
eigenvalues EBANDS = -5175.80756205
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65423037 eV
energy without entropy = -845.66762073 energy(sigma->0) = -845.65869382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4083
total energy-change (2. order) : 0.1643935E-03 (-0.1312304E-03)
number of electron 560.0000409 magnetization
augmentation part 41.6261728 magnetization
Broyden mixing:
rms(total) = 0.10681E-01 rms(broyden)= 0.10649E-01
rms(prec ) = 0.11555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5857
6.9701 2.3491 2.3491 3.0230 2.5433 2.2058 1.0821 1.0821 0.8884 0.8884
1.2173 1.1122 1.1122 0.9135 0.9135 0.9193 0.7991 0.5556 0.3945 0.3945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78057.87926428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55463325
PAW double counting = 81703.75555198 -81306.95578123
entropy T*S EENTRO = 0.01718171
eigenvalues EBANDS = -5173.29212082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65406597 eV
energy without entropy = -845.67124768 energy(sigma->0) = -845.65979321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4236
total energy-change (2. order) : 0.9972282E-03 (-0.1472689E-03)
number of electron 560.0000409 magnetization
augmentation part 41.6267448 magnetization
Broyden mixing:
rms(total) = 0.23436E-01 rms(broyden)= 0.23354E-01
rms(prec ) = 0.26040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
6.9515 3.0189 1.9734 1.9734 2.5005 2.0917 1.1635 1.1635 1.1650 1.1650
0.9231 0.9231 1.0378 1.0378 0.8904 0.8904 0.8267 0.5652 0.3962 0.3962
0.4606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78060.28585026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55349253
PAW double counting = 81700.55708397 -81303.75863427
entropy T*S EENTRO = 0.02391046
eigenvalues EBANDS = -5170.88880461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65306875 eV
energy without entropy = -845.67697920 energy(sigma->0) = -845.66103890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.8561038E-03 (-0.9286131E-04)
number of electron 560.0000409 magnetization
augmentation part 41.6262849 magnetization
Broyden mixing:
rms(total) = 0.10476E-01 rms(broyden)= 0.10433E-01
rms(prec ) = 0.11665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4576
7.0544 3.0141 1.8976 1.8976 2.5176 2.0888 0.6474 1.1286 1.1286 1.1883
1.1883 0.9663 0.9663 1.0417 1.0417 0.8885 0.8885 0.7831 0.5720 0.3964
0.3964 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78058.78153807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55208350
PAW double counting = 81698.88743526 -81302.08715272
entropy T*S EENTRO = 0.01904064
eigenvalues EBANDS = -5172.38952690
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65392485 eV
energy without entropy = -845.67296549 energy(sigma->0) = -845.66027173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3381182E-03 (-0.2258067E-04)
number of electron 560.0000409 magnetization
augmentation part 41.6262295 magnetization
Broyden mixing:
rms(total) = 0.95202E-02 rms(broyden)= 0.95117E-02
rms(prec ) = 0.10630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
7.3368 3.2115 1.6203 1.6203 2.6016 2.4574 1.0642 1.2789 1.2789 1.1513
1.1513 1.0549 1.0549 0.9849 0.9849 0.8875 0.8875 0.8080 0.6940 0.6940
0.5484 0.3984 0.3984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78058.53424723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55213973
PAW double counting = 81698.56541789 -81301.76397684
entropy T*S EENTRO = 0.01826556
eigenvalues EBANDS = -5172.63759551
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65426297 eV
energy without entropy = -845.67252853 energy(sigma->0) = -845.66035149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3930
total energy-change (2. order) :-0.5909638E-03 (-0.1928490E-04)
number of electron 560.0000409 magnetization
augmentation part 41.6260740 magnetization
Broyden mixing:
rms(total) = 0.62918E-02 rms(broyden)= 0.62582E-02
rms(prec ) = 0.68425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
7.6916 3.4530 2.6690 2.4791 1.4825 1.3301 1.3301 1.4434 1.4434 1.1520
1.1520 0.9673 0.9673 1.1301 1.1301 0.9439 0.9439 0.8710 0.8710 0.6515
0.6515 0.5437 0.3982 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78057.54014431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55007535
PAW double counting = 81693.38677964 -81296.58217281
entropy T*S EENTRO = 0.01581958
eigenvalues EBANDS = -5173.63094481
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65485393 eV
energy without entropy = -845.67067351 energy(sigma->0) = -845.66012713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) :-0.3858427E-03 (-0.5463940E-04)
number of electron 560.0000409 magnetization
augmentation part 41.6260407 magnetization
Broyden mixing:
rms(total) = 0.50314E-02 rms(broyden)= 0.50014E-02
rms(prec ) = 0.55150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5158
7.9299 3.9633 2.7625 1.6025 2.4818 1.2574 1.2574 1.5317 1.5317 1.0459
1.0459 1.0527 1.0527 1.1549 1.1549 0.9924 0.9924 0.9010 0.9010 0.7193
0.6154 0.6154 0.5363 0.3982 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78056.22887424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54872696
PAW double counting = 81692.20535128 -81295.39853038
entropy T*S EENTRO = 0.01380105
eigenvalues EBANDS = -5174.94144787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65523977 eV
energy without entropy = -845.66904082 energy(sigma->0) = -845.65984012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1918436E-03 (-0.4033825E-04)
number of electron 560.0000409 magnetization
augmentation part 41.6261560 magnetization
Broyden mixing:
rms(total) = 0.65176E-02 rms(broyden)= 0.65138E-02
rms(prec ) = 0.71119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
7.8656 3.9901 1.6220 2.7606 2.4877 1.2455 1.2455 1.5322 1.5322 1.0142
1.0142 1.0381 1.0381 1.1506 1.1506 1.0116 1.0116 0.8843 0.8843 0.6582
0.6582 0.3981 0.3981 0.5864 0.4929 0.4929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78055.63577065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54824506
PAW double counting = 81691.60189230 -81294.79463767
entropy T*S EENTRO = 0.01322401
eigenvalues EBANDS = -5175.53411809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65543162 eV
energy without entropy = -845.66865562 energy(sigma->0) = -845.65983962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3002112E-04 (-0.6044438E-05)
number of electron 560.0000409 magnetization
augmentation part 41.6260739 magnetization
Broyden mixing:
rms(total) = 0.70494E-02 rms(broyden)= 0.70491E-02
rms(prec ) = 0.76357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4220
7.8523 3.9963 1.6322 2.7681 2.4946 1.2391 1.2391 1.5506 1.5506 1.0139
1.0139 1.0362 1.0362 1.1455 1.1455 1.0211 1.0211 0.8793 0.8793 0.6571
0.6571 0.6265 0.5098 0.3980 0.3980 0.3160 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78055.56125071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54836812
PAW double counting = 81691.52667612 -81294.71946597
entropy T*S EENTRO = 0.01316236
eigenvalues EBANDS = -5175.60868498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65546164 eV
energy without entropy = -845.66862399 energy(sigma->0) = -845.65984909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2460946E-04 (-0.2565526E-06)
number of electron 560.0000409 magnetization
augmentation part 41.6260720 magnetization
Broyden mixing:
rms(total) = 0.69768E-02 rms(broyden)= 0.69767E-02
rms(prec ) = 0.75797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4317
7.8490 4.0099 2.7835 1.6733 2.4878 1.2111 1.2111 1.5786 1.5786 1.0217
1.0217 1.1519 1.1519 1.0390 1.0390 0.8762 0.8762 1.0118 1.0118 0.8817
0.8817 0.6137 0.6137 0.5547 0.5813 0.5813 0.3982 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78055.44369065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54827654
PAW double counting = 81691.10960482 -81294.30220238
entropy T*S EENTRO = 0.01307639
eigenvalues EBANDS = -5175.72628439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65548625 eV
energy without entropy = -845.66856264 energy(sigma->0) = -845.65984504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.6356865E-04 (-0.1405682E-05)
number of electron 560.0000409 magnetization
augmentation part 41.6260484 magnetization
Broyden mixing:
rms(total) = 0.68471E-02 rms(broyden)= 0.68470E-02
rms(prec ) = 0.75022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4375
7.7787 3.9971 2.7525 1.6979 2.4774 1.1969 1.1969 1.4731 1.4731 1.5855
1.5855 0.9955 0.9955 1.1519 1.1519 1.0461 1.0461 1.0154 1.0154 0.8798
0.8798 0.6470 0.6470 0.6454 0.3981 0.3981 0.5329 0.5140 0.5140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78055.12426744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54815214
PAW double counting = 81690.44973882 -81293.64203330
entropy T*S EENTRO = 0.01285994
eigenvalues EBANDS = -5176.04573340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65554982 eV
energy without entropy = -845.66840976 energy(sigma->0) = -845.65983646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) :-0.1094591E-03 (-0.4763906E-05)
number of electron 560.0000409 magnetization
augmentation part 41.6259734 magnetization
Broyden mixing:
rms(total) = 0.68083E-02 rms(broyden)= 0.68080E-02
rms(prec ) = 0.75858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4222
7.7473 4.0082 1.7075 2.7373 2.4804 1.1930 1.1930 1.7003 1.7003 1.5606
1.5606 1.0317 1.0317 1.1546 1.1546 1.0415 1.0415 1.0175 1.0175 0.8810
0.8810 0.3981 0.3981 0.6259 0.6259 0.5546 0.5546 0.5795 0.5448 0.5448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78054.60754723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54837914
PAW double counting = 81689.81421724 -81293.00641597
entropy T*S EENTRO = 0.01257042
eigenvalues EBANDS = -5176.56259630
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65565928 eV
energy without entropy = -845.66822970 energy(sigma->0) = -845.65984942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2922
total energy-change (2. order) :-0.7145215E-04 (-0.4515936E-05)
number of electron 560.0000409 magnetization
augmentation part 41.6259125 magnetization
Broyden mixing:
rms(total) = 0.72710E-02 rms(broyden)= 0.72709E-02
rms(prec ) = 0.81415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
7.7654 4.0497 1.6996 2.7380 2.4701 1.1978 1.1978 1.8017 1.8017 1.3936
1.3936 0.6610 1.0618 1.0618 1.1718 1.1718 1.0324 1.0324 1.0181 1.0181
0.8949 0.8949 0.3981 0.3981 0.6753 0.6753 0.5504 0.5504 0.6079 0.6079
0.5451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78054.33485755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54848096
PAW double counting = 81689.60689300 -81292.79911103
entropy T*S EENTRO = 0.01243661
eigenvalues EBANDS = -5176.83530614
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65573073 eV
energy without entropy = -845.66816734 energy(sigma->0) = -845.65987627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) :-0.6027898E-05 (-0.1288592E-05)
number of electron 560.0000409 magnetization
augmentation part 41.6259125 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.42856243
-Hartree energ DENC = -78054.33771321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54864279
PAW double counting = 81689.70702883 -81292.89921615
entropy T*S EENTRO = 0.01243415
eigenvalues EBANDS = -5176.83264659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65573676 eV
energy without entropy = -845.66817090 energy(sigma->0) = -845.65988147
--------------------------------------------------------------------------------------------------------
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 -90.1313 2 -90.1938 3 -89.9519 4 -89.9931 5 -89.8722
6 -90.1898 7 -90.2206 8 -90.0357 9 -90.1438 10 -89.8358
11 -89.9718 12 -90.1956 13 -90.1791 14 -90.0148 15 -90.2652
16 -90.1729 17 -90.8425 18 -90.0083 19 -90.1319 20 -90.1593
21 -90.1512 22 -90.0629 23 -90.0754 24 -90.3685 25 -89.9914
26 -90.3191 27 -90.1574 28 -90.9172 29 -90.5152 30 -90.2626
31 -90.5908 32 -75.5157 33 -76.0937 34 -76.0823 35 -75.7972
36 -76.5321 37 -75.9172 38 -76.0786 39 -75.5309 40 -76.0670
41 -75.9911 42 -76.0726 43 -75.5252 44 -76.0504 45 -76.0967
46 -76.0587 47 -76.4012 48 -75.5424 49 -75.8218 50 -76.0388
51 -75.8172 52 -76.5153 53 -76.0271 54 -76.0916 55 -75.9741
56 -76.0575 57 -76.0665 58 -76.0556 59 -76.1005 60 -75.9896
61 -75.9580 62 -76.2118 63 -75.5470 64 -76.2698 65 -76.0673
66 -76.6045 67 -76.5800 68 -76.2042 69 -76.0445 70 -76.2763
71 -76.0756 72 -76.0874 73 -76.0575 74 -76.2526 75 -76.1174
76 -76.3949 77 -76.1461 78 -76.0012 79 -75.5750 80 -75.8912
81 -76.0315 82 -76.2110 83 -76.5775 84 -76.0228 85 -76.0857
86 -76.6289 87 -76.0571 88 -76.2687 89 -76.0434 90 -76.1696
91 -76.0353 92 -75.5184 93 -76.0558 94 -76.6558 95 -75.6421
96 -76.0457 97 -76.0091 98 -76.0614 99 -75.7003 100 -75.1653
101 -76.2266 102 -39.0044 103 -40.7609 104 -39.0443 105 -40.7364
106 -39.0170 107 -40.7982 108 -39.0528 109 -40.7992 110 -40.0372
111 -40.1038 112 -40.2660 113 -39.9109 114 -39.8151 115 -39.5016
116 -39.5708 117 -40.3182
E-fermi : -1.7490 XC(G=0): -6.1411 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.0764 2.00000
2 -21.7211 2.00000
3 -21.5558 2.00000
4 -21.4816 2.00000
5 -21.4142 2.00000
6 -21.3949 2.00000
7 -21.3812 2.00000
8 -21.3667 2.00000
9 -21.3434 2.00000
10 -21.3307 2.00000
11 -21.3135 2.00000
12 -21.2267 2.00000
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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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57517.26579 57552.21366-69038.23950 -44.27332 330.41414 -143.70620
Hartree 67638.74606 67339.60559-56918.87742 11.87466 318.13674 -53.17095
E(xc) -2609.52343 -2607.67716 -2609.08002 0.79784 -0.09005 -0.31404
Local ************************118067.47463 52.44364 -652.41763 157.09179
n-local -803.59535 -796.56697 -779.35441 -11.04951 -0.97685 -3.05155
augment 336.96648 331.23015 328.65426 0.00226 0.34009 2.87008
Kinetic 10552.06720 10460.28225 10416.25994 -1.89910 3.12310 42.36198
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.9937120 -32.4507044 -49.5653348 7.8964691 -1.4704627 2.0811135
in kB -15.1205455 -23.3723484 -35.6990178 5.6873658 -1.0590884 1.4989046
external PRESSURE = -24.7306372 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
-----------------------------------------------------------------------------------------------
0.436E+01 0.106E+02 0.739E+02 -.392E+01 -.977E+01 -.735E+02 -.446E+00 -.730E+00 -.117E+00 -.369E-02 -.742E-02 -.171E-01
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-----------------------------------------------------------------------------------------------
-.905E+02 -.835E+02 0.456E+02 0.109E-11 -.995E-13 0.310E-11 0.903E+02 0.835E+02 -.463E+02 0.165E+00 -.682E-01 0.814E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.004137 0.092309 0.207571
3.59852 1.21201 7.19910 -0.065141 -0.054540 0.065301
2.95591 0.86464 14.26934 0.071148 0.042872 -0.059645
0.93550 3.87752 3.50982 -0.002640 -0.038460 0.099398
0.86725 3.72603 10.84013 -0.042576 0.409817 -0.354240
3.38170 3.61775 5.35951 -0.004108 0.014810 0.044209
3.33564 3.40567 12.59089 0.106140 0.251853 0.406915
1.21249 6.15458 8.95201 -0.097888 -0.194838 0.317496
3.65594 6.08705 7.18763 -0.013370 0.010808 0.168067
3.13309 5.82836 14.45851 -0.495525 -0.349363 -1.290386
1.06302 8.73520 3.43736 0.001561 0.000169 0.093860
0.81718 8.54004 10.86348 0.279289 -0.138856 0.033988
3.46113 8.49872 5.35635 -0.011829 -0.034750 0.043366
3.33042 8.18467 12.62822 0.016234 -0.077999 0.031616
6.04509 1.69179 9.06343 0.023183 -0.032826 -0.074021
8.42924 0.96791 7.22369 0.070883 -0.019033 0.029458
7.92630 1.18842 14.44896 -0.132653 -0.015747 0.033825
5.77098 3.59982 3.48316 0.047933 -0.014993 0.123635
5.80366 4.14238 10.80307 -0.271532 0.807319 -0.130203
8.20936 3.39079 5.37960 0.030153 0.029820 0.045079
8.12502 3.44329 12.56130 -0.002659 0.014827 -0.005075
6.11699 6.61877 9.02632 -0.065879 -0.051517 0.238785
8.49158 5.89577 7.15046 0.047111 0.036152 0.142580
7.94250 6.39169 15.27771 -0.880113 -0.236495 0.114505
5.84218 8.47711 3.46119 0.040933 0.004137 0.130607
5.70641 9.01642 10.85556 0.387780 -0.664644 0.675118
8.30775 8.28976 5.30811 0.000250 0.008303 0.026220
8.15746 8.34321 12.76838 -0.066062 -0.002227 0.032884
9.39738 3.77943 15.24474 0.014739 -0.012168 0.007417
5.29799 2.11815 15.26920 -0.073416 0.890500 0.454678
5.70610 4.97322 16.84667 1.817550 -1.304126 -1.093093
0.65333 0.17188 2.42458 -0.011275 -0.004876 -0.028347
0.74994 0.30361 10.27605 -0.115734 0.030647 -0.125454
2.89341 2.36961 6.29161 -0.000719 0.040759 -0.027451
2.96554 1.83004 12.94507 -0.025034 0.123900 0.035632
1.46045 2.64167 2.52413 0.010632 0.025247 -0.036733
1.47769 2.71859 9.72552 -0.026687 -0.172548 -0.141516
4.03057 4.79419 6.27937 0.017938 -0.105069 -0.067209
3.47263 4.31467 13.97488 -0.038508 -0.190319 -0.164533
4.48867 3.03385 4.31613 0.052241 -0.018647 -0.053752
4.32554 3.67707 11.26406 -0.488355 -0.645232 1.366052
2.12600 4.26732 4.55778 -0.065865 0.023338 -0.043814
1.89434 3.96200 12.04362 -0.012482 0.021235 0.006392
2.56083 0.70821 8.35057 0.053620 -0.005434 -0.076881
1.47255 0.71177 14.92809 -0.041421 -0.009235 0.019284
0.09234 1.43359 7.87808 -0.057957 0.019424 -0.090363
8.73369 2.25008 15.41510 0.032071 0.025717 0.037693
0.45069 5.09392 2.57366 -0.007972 0.005860 -0.022566
0.64666 5.15975 10.10701 -0.228916 0.158427 -0.447959
2.96019 7.25541 6.28748 -0.018061 0.079082 -0.070010
3.66590 6.69744 13.17619 0.032137 0.344692 -0.013230
1.57142 7.45479 2.50207 0.007828 -0.020733 -0.033175
1.35941 7.60751 9.65855 -0.025178 0.085116 -0.024523
4.06550 9.69238 6.28906 0.020380 -0.061923 -0.041816
3.64273 9.19535 13.86343 -0.037277 -0.049103 -0.028784
4.59993 7.91068 4.35144 0.043922 0.002510 -0.038378
4.24174 8.50351 11.33393 0.329087 0.111347 -0.342333
2.23129 9.13437 4.50555 -0.051203 0.023740 -0.038224
1.78282 8.43913 12.17377 0.016513 -0.033071 0.007819
2.65578 5.64968 8.40041 0.074681 0.024006 -0.121294
0.23574 6.28246 7.66394 -0.035831 0.056736 -0.124978
9.04958 5.27724 15.88979 -0.189518 0.068395 0.009706
5.39286 9.64919 2.45196 0.007144 -0.009440 -0.038887
5.56414 0.80571 10.34677 0.086991 -0.033116 0.177243
7.92117 1.92295 6.01240 -0.028886 0.053957 -0.022223
7.62797 1.95009 13.02344 0.013714 0.029889 -0.009842
6.29447 2.33133 2.54012 -0.011547 0.008423 -0.033597
6.37552 3.18754 9.61375 0.072224 -0.095038 0.104952
8.52188 4.35878 6.64657 -0.009222 -0.118887 -0.097094
8.94630 4.18185 13.72837 0.009331 0.019562 0.055880
9.45771 3.23266 4.35854 0.086569 -0.022082 -0.062810
9.17844 3.20512 11.41567 1.192353 -0.304108 -1.841448
6.93539 3.97313 4.56129 -0.078242 0.018743 -0.050730
6.83945 4.25372 12.05236 0.002959 0.017141 0.003513
7.34988 0.97375 8.43341 -0.056095 0.016563 0.010666
6.50832 0.94264 15.25577 -0.169320 0.290106 0.073826
4.90850 1.83569 7.92020 0.030614 0.004642 0.013078
3.83418 1.44205 15.52565 0.216966 0.046799 0.040560
5.35614 4.78866 2.48025 -0.009058 0.016980 -0.063388
5.68422 5.66589 10.26642 -0.176085 0.087890 -0.391342
8.00619 6.80270 5.89388 -0.032111 0.065518 -0.059683
8.08835 7.00199 13.72579 -0.023002 -0.137054 0.224500
6.33458 7.19421 2.52223 0.008206 -0.001649 -0.036551
6.27448 8.11851 9.63065 -0.007343 0.079622 -0.137838
8.62408 9.22829 6.60010 0.009292 -0.059671 -0.047258
8.63283 9.53423 13.90385 0.001571 0.023588 0.007666
9.55504 8.15649 4.28762 0.091837 -0.020295 -0.049113
9.08290 8.09782 11.38952 -0.694023 0.293052 1.670599
7.03777 8.88650 4.49301 -0.092815 0.047080 -0.068568
6.71705 8.84539 12.16338 0.001952 0.016269 0.008844
7.51958 6.08489 8.43223 0.009559 -0.017551 -0.074891
6.47793 5.61331 15.41259 -0.324757 0.390377 1.319074
5.02470 6.66391 7.83341 -0.036321 0.014504 -0.113613
3.87905 6.03528 15.88425 0.715716 -0.026972 0.785482
5.46307 3.34882 16.32636 -0.644050 0.776952 0.118187
5.28832 2.65558 13.69998 -0.031809 -0.070688 0.099312
8.09296 7.60851 16.37791 0.021023 -0.029047 -0.016186
1.18170 3.56296 15.75894 -0.054704 -0.027254 -0.011064
1.58683 6.31100 14.62542 -0.133113 0.080367 0.133542
6.95877 4.51641 17.88593 0.289029 0.453983 0.166684
4.75763 5.82407 17.98229 1.074111 -0.734894 2.401351
0.96103 1.11568 2.52083 0.002000 -0.017544 -0.001794
1.90207 2.92574 1.70741 0.006418 -0.015965 0.014837
0.89076 5.98822 2.57460 0.006950 0.001831 0.005032
2.00258 7.70348 1.66802 -0.001510 -0.009096 0.031740
5.72800 0.84158 2.53904 0.005317 -0.012994 -0.016660
6.67070 2.59686 1.68494 0.004515 -0.011406 0.016905
5.73064 5.71084 2.54542 0.014695 0.013117 0.004962
6.72419 7.44694 1.66909 0.010014 -0.015092 0.026525
5.98843 2.23933 13.14787 -0.071954 -0.005210 0.030879
0.79464 0.15663 14.49739 -0.067873 -0.029560 -0.025470
7.48994 8.36690 16.28522 0.047243 -0.040354 -0.018140
1.43763 2.61608 15.78921 -0.002765 0.050722 -0.020787
1.10909 5.99263 15.41412 -0.151533 0.029541 0.007950
7.77061 5.05032 18.00861 -0.502184 -0.065484 -0.203563
5.09360 5.70012 18.97560 -0.648630 0.184955 -2.996121
3.61343 6.53866 16.70142 0.082222 -0.526818 -0.884296
-----------------------------------------------------------------------------------
total drift: -0.005782 -0.023300 0.071166
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.6557367558 eV
energy without entropy= -845.6681709044 energy(sigma->0) = -845.65988147
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.989 0.505 2.125
4 0.627 0.982 0.503 2.113
5 0.623 0.994 0.528 2.144
6 0.619 0.975 0.509 2.103
7 0.601 0.910 0.457 1.969
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.989 0.507 2.125
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 0.991 0.520 2.136
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 2.047
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.615 0.916 0.441 1.972
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 0.896 0.436 1.932
29 0.622 0.951 0.469 2.043
30 0.619 0.949 0.472 2.041
31 0.593 0.828 0.371 1.791
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 2.978 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 2.987 0.006 4.227
40 1.235 2.990 0.006 4.230
41 1.234 2.975 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.236 3.007 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
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 4.238
50 1.235 2.988 0.006 4.228
51 1.239 2.986 0.006 4.230
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 3.004 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.994 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 2.948 0.006 4.196
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 4.240
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 2.998 0.007 4.246
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 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.241 2.945 0.007 4.193
77 1.231 3.005 0.005 4.241
78 1.243 2.970 0.007 4.221
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 2.965 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
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 1.243 2.919 0.006 4.168
93 1.231 3.007 0.005 4.242
94 1.233 2.986 0.008 4.227
95 1.226 2.961 0.004 4.191
96 1.246 2.977 0.010 4.233
97 1.244 2.951 0.011 4.205
98 1.246 2.955 0.011 4.211
99 1.245 2.963 0.011 4.219
100 1.242 2.939 0.010 4.191
101 1.251 2.886 0.009 4.146
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 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.132 0.004 0.000 0.136
117 0.139 0.005 0.000 0.145
--------------------------------------------------
tot 108.06 238.94 15.95 362.95
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): 1085.705
User time (sec): 845.666
System time (sec): 240.040
Elapsed time (sec): 1086.290
Maximum memory used (kb): 953656.
Average memory used (kb): N/A
Minor page faults: 360740
Major page faults: 0
Voluntary context switches: 27748