./iterations/neb0_image07_iter15_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 00:18:10
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 0.349 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 1.61 39 1.63 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 0.816 0.656 0.652- 97 1.65 92 1.66 82 1.67 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 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 1.68
31 0.589 0.508 0.718- 100 1.67 95 1.71 92 1.74 101 1.78
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 0.442 0.596- 10 1.63 7 1.66
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.68
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 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.200 0.556- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 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 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.394 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 0.666 0.575 0.658- 24 1.66 31 1.74
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.398 0.618 0.678- 117 1.05 10 1.61
95 0.562 0.342 0.697- 30 1.63 31 1.71
96 0.543 0.273 0.585- 110 0.98 30 1.66
97 0.830 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 0.715 0.463 0.763- 115 0.97 31 1.67
101 0.487 0.600 0.768- 116 1.06 31 1.78
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 0.147 0.268 0.674- 98 0.98
114 0.114 0.615 0.658- 99 0.98
115 0.798 0.517 0.769- 100 0.97
116 0.524 0.584 0.810- 101 1.06
117 0.369 0.675 0.714- 94 1.05
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
0.303408660 0.088759750 0.609112830
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342193070 0.349324230 0.537285790
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.321604580 0.597946020 0.617097940
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341698610 0.840077470 0.538989390
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813417040 0.121912620 0.616717710
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833820440 0.353364560 0.536162760
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.815623050 0.656187230 0.652110340
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.837107890 0.856183590 0.545006510
0.964420630 0.387882200 0.650713240
0.543869350 0.216818770 0.651709110
0.588642590 0.507847380 0.718393760
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.304464480 0.187776720 0.552567890
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356225340 0.442473460 0.596369740
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194289800 0.406534850 0.514099120
0.262802610 0.072679470 0.356440280
0.151157060 0.073149300 0.637179800
0.009476160 0.147120430 0.336272340
0.896278840 0.230866780 0.657953520
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.376111050 0.687270720 0.562241790
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373758840 0.943649030 0.591778650
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182892750 0.866142890 0.519644110
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.928991140 0.541772110 0.678140060
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782717300 0.200138820 0.555899310
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917947170 0.429179130 0.586015590
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701841570 0.436531860 0.514479400
0.754273190 0.099930330 0.359976310
0.667980620 0.096616070 0.651180750
0.503729170 0.188385610 0.338070050
0.393574350 0.148117480 0.662732620
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.829796400 0.718637840 0.585914690
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885916100 0.978401810 0.593473630
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689290480 0.907772520 0.519215390
0.771688900 0.624455430 0.359925960
0.666125870 0.575360560 0.657872430
0.515654500 0.683876040 0.334365410
0.398369740 0.618150560 0.677542830
0.561967560 0.342183970 0.697030060
0.542829960 0.272714040 0.584938220
0.830491760 0.780820770 0.699070340
0.121233510 0.365628200 0.672641170
0.162891560 0.647773080 0.624178860
0.715266000 0.462827850 0.762725560
0.486725230 0.599614410 0.768405180
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
0.614518920 0.229965200 0.561306950
0.081570780 0.016179240 0.618801400
0.768695370 0.858721470 0.695131130
0.147439980 0.268423140 0.673904990
0.113658430 0.615021210 0.657798750
0.798288880 0.516746120 0.768581050
0.524003810 0.583690230 0.810358420
0.369409610 0.674720100 0.713758310
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
0.30340866 0.08875975 0.60911283
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34219307 0.34932423 0.53728579
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32160458 0.59794602 0.61709794
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34169861 0.84007747 0.53898939
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81341704 0.12191262 0.61671771
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83382044 0.35336456 0.53616276
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81562305 0.65618723 0.65211034
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83710789 0.85618359 0.54500651
0.96442063 0.38788220 0.65071324
0.54386935 0.21681877 0.65170911
0.58864259 0.50784738 0.71839376
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30446448 0.18777672 0.55256789
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35622534 0.44247346 0.59636974
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19428980 0.40653485 0.51409912
0.26280261 0.07267947 0.35644028
0.15115706 0.07314930 0.63717980
0.00947616 0.14712043 0.33627234
0.89627884 0.23086678 0.65795352
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37611105 0.68727072 0.56224179
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37375884 0.94364903 0.59177865
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18289275 0.86614289 0.51964411
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92899114 0.54177211 0.67814006
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78271730 0.20013882 0.55589931
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91794717 0.42917913 0.58601559
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70184157 0.43653186 0.51447940
0.75427319 0.09993033 0.35997631
0.66798062 0.09661607 0.65118075
0.50372917 0.18838561 0.33807005
0.39357435 0.14811748 0.66273262
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82979640 0.71863784 0.58591469
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88591610 0.97840181 0.59347363
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68929048 0.90777252 0.51921539
0.77168890 0.62445543 0.35992596
0.66612587 0.57536056 0.65787243
0.51565450 0.68387604 0.33436541
0.39836974 0.61815056 0.67754283
0.56196756 0.34218397 0.69703006
0.54282996 0.27271404 0.58493822
0.83049176 0.78082077 0.69907034
0.12123351 0.36562820 0.67264117
0.16289156 0.64777308 0.62417886
0.71526600 0.46282785 0.76272556
0.48672523 0.59961441 0.76840518
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
0.61451892 0.22996520 0.56130695
0.08157078 0.01617924 0.61880140
0.76869537 0.85872147 0.69513113
0.14743998 0.26842314 0.67390499
0.11365843 0.61502121 0.65779875
0.79828888 0.51674612 0.76858105
0.52400381 0.58369023 0.81035842
0.36940961 0.67472010 0.71375831
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95651107 0.86490341 14.27010047
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33443878 3.40392708 12.58735956
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.13381794 5.82657736 14.45717307
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32962060 8.18598369 12.62727095
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92619593 1.18795558 14.44826516
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12501319 3.44329735 12.56104957
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.94769200 6.39409835 15.27743237
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15704715 8.34292688 12.76823811
9.39762323 3.77964828 15.24470156
5.29963698 2.11275148 15.26803248
5.73592176 4.94862738 16.83029912
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.96679932 1.82975645 12.94538371
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.47117371 4.31160299 13.97155943
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89322198 3.96140567 12.04414967
2.56083273 0.70821201 8.35056882
1.47292276 0.71279019 14.92764446
0.09233874 1.43358855 7.87808077
8.73362783 2.24963978 15.41432452
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66494643 6.69698582 13.17202074
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64202574 9.19521812 13.86400084
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78216548 8.43997349 12.17405592
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.05238695 5.27920081 15.88724832
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62704784 1.95021671 13.02343115
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94477097 4.18205878 13.72898572
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83896885 4.25370613 12.05305875
7.34987933 0.97375311 8.43340980
6.50901692 0.94145790 15.25565423
4.90849823 1.83568967 7.92019695
3.83511441 1.44330412 15.52628775
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.08580166 7.00263708 13.72662186
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63264997 9.53386033 13.90371029
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71666701 8.84562592 12.16401201
7.51958358 6.08489354 8.43223021
6.49094364 5.60649741 15.41242477
5.02470246 6.66390697 7.83340583
3.88184222 6.02345686 15.87325661
5.47599173 3.33435010 16.32979720
5.28950884 2.65741287 13.70374544
8.09257747 7.60856745 16.37759622
1.18133812 3.56279818 15.75842209
1.58726749 6.31210818 14.62306259
6.96978079 4.50994268 17.86889035
4.74280639 5.84283469 18.00195067
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
5.98806900 2.24085450 13.15011961
0.79485178 0.15765569 14.49708118
7.49041367 8.36765679 16.28530967
1.43670235 2.61560097 15.78803046
1.10752411 5.99296348 15.41069862
7.77878230 5.03533955 18.00607089
5.10606081 5.68766438 18.98481775
3.59964545 6.57468856 16.72170128
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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) : 0.4227923E+04 (-0.2384891E+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 = 46043.39388087
-Hartree energ DENC = -76169.95157374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.13139381
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00720164
eigenvalues EBANDS = -1917.71738828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.92343070 eV
energy without entropy = 4227.91622906 energy(sigma->0) = 4227.92103015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3339
total energy-change (2. order) :-0.4650820E+04 (-0.4552701E+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 = 46043.39388087
-Hartree energ DENC = -76169.95157374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.13139381
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01938924
eigenvalues EBANDS = -6568.54971108
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.89670450 eV
energy without entropy = -422.91609374 energy(sigma->0) = -422.90316758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5183145E+03 (-0.5159665E+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 = 46043.39388087
-Hartree energ DENC = -76169.95157374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.13139381
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01324159
eigenvalues EBANDS = -7086.85802661
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.21116768 eV
energy without entropy = -941.22440927 energy(sigma->0) = -941.21558154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1254336E+02 (-0.1249515E+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 = 46043.39388087
-Hartree energ DENC = -76169.95157374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.13139381
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01321353
eigenvalues EBANDS = -7099.40135756
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.75452669 eV
energy without entropy = -953.76774022 energy(sigma->0) = -953.75893120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4084838E+00 (-0.4079130E+00)
number of electron 560.0000451 magnetization
augmentation part 51.8291835 magnetization
Broyden mixing:
rms(total) = 0.80863E+01 rms(broyden)= 0.80806E+01
rms(prec ) = 0.83990E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -76169.95157374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.13139381
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01316826
eigenvalues EBANDS = -7099.80979613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.16301053 eV
energy without entropy = -954.17617878 energy(sigma->0) = -954.16739995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1076978E+03 (-0.4700507E+02)
number of electron 560.0000382 magnetization
augmentation part 42.1698158 magnetization
Broyden mixing:
rms(total) = 0.37423E+01 rms(broyden)= 0.37399E+01
rms(prec ) = 0.37754E+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 = 46043.39388087
-Hartree energ DENC = -77486.79003427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.74532492
PAW double counting = 45705.59303318 -45308.82547885
entropy T*S EENTRO = 0.01183833
eigenvalues EBANDS = -5735.31099382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46525866 eV
energy without entropy = -846.47709699 energy(sigma->0) = -846.46920477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4720039E+00 (-0.1443455E+01)
number of electron 560.0000379 magnetization
augmentation part 41.5085352 magnetization
Broyden mixing:
rms(total) = 0.14571E+01 rms(broyden)= 0.14569E+01
rms(prec ) = 0.14859E+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 = 46043.39388087
-Hartree energ DENC = -77701.70640625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.55272197
PAW double counting = 65014.71877229 -64617.54393349
entropy T*S EENTRO = 0.01164714
eigenvalues EBANDS = -5531.13710832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99325480 eV
energy without entropy = -846.00490194 energy(sigma->0) = -845.99713718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3635722E+00 (-0.9562269E-01)
number of electron 560.0000380 magnetization
augmentation part 41.7146086 magnetization
Broyden mixing:
rms(total) = 0.59909E+00 rms(broyden)= 0.59907E+00
rms(prec ) = 0.61741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
1.0840 1.0840 2.5094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -77809.28424002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.48415508
PAW double counting = 74838.01167332 -74440.87596095
entropy T*S EENTRO = 0.01230521
eigenvalues EBANDS = -5427.08866706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.62968257 eV
energy without entropy = -845.64198777 energy(sigma->0) = -845.63378430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7852273E-01 (-0.4286580E-01)
number of electron 560.0000380 magnetization
augmentation part 41.6425078 magnetization
Broyden mixing:
rms(total) = 0.88040E-01 rms(broyden)= 0.87996E-01
rms(prec ) = 0.10165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4874
2.5150 1.3708 1.0319 1.0319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -77947.81601838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.38574842
PAW double counting = 82681.41196693 -82284.81431899
entropy T*S EENTRO = 0.01313053
eigenvalues EBANDS = -5293.84272022
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55115984 eV
energy without entropy = -845.56429037 energy(sigma->0) = -845.55553668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.7000532E-02 (-0.7003648E-02)
number of electron 560.0000380 magnetization
augmentation part 41.6016893 magnetization
Broyden mixing:
rms(total) = 0.57702E-01 rms(broyden)= 0.57671E-01
rms(prec ) = 0.69559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4014
2.5595 1.6851 1.0224 1.0224 0.7175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -77975.69937117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.90449767
PAW double counting = 82204.04677839 -81807.41356677
entropy T*S EENTRO = 0.01369700
eigenvalues EBANDS = -5266.50724628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54415930 eV
energy without entropy = -845.55785631 energy(sigma->0) = -845.54872497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.8266657E-02 (-0.7950688E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6139239 magnetization
Broyden mixing:
rms(total) = 0.31199E-01 rms(broyden)= 0.31193E-01
rms(prec ) = 0.44298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.5131 2.2149 1.0139 1.0139 1.0279 1.0279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -77993.16485475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.06578840
PAW double counting = 81983.12727890 -81586.40247278
entropy T*S EENTRO = 0.01537511
eigenvalues EBANDS = -5249.28805939
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.53589265 eV
energy without entropy = -845.55126775 energy(sigma->0) = -845.54101768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.8558583E-02 (-0.7813711E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6149908 magnetization
Broyden mixing:
rms(total) = 0.22614E-01 rms(broyden)= 0.22524E-01
rms(prec ) = 0.34382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3246
2.5294 2.2831 0.9948 0.9948 1.0554 1.0554 0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78016.31873903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21317940
PAW double counting = 81686.04094152 -81289.25152111
entropy T*S EENTRO = 0.02341384
eigenvalues EBANDS = -5226.34566055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.52733406 eV
energy without entropy = -845.55074790 energy(sigma->0) = -845.53513868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.3831614E-02 (-0.6778849E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6183485 magnetization
Broyden mixing:
rms(total) = 0.34953E-01 rms(broyden)= 0.34855E-01
rms(prec ) = 0.46206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
2.6188 2.3835 1.1434 1.1434 1.0248 0.8525 0.8525 0.5347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78023.61336250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24061857
PAW double counting = 81666.30291180 -81269.49840017
entropy T*S EENTRO = 0.03297099
eigenvalues EBANDS = -5219.09929299
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.52350245 eV
energy without entropy = -845.55647344 energy(sigma->0) = -845.53449278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.2260557E-02 (-0.2918642E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6208030 magnetization
Broyden mixing:
rms(total) = 0.26283E-01 rms(broyden)= 0.26235E-01
rms(prec ) = 0.34503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
2.9671 2.5188 0.8419 1.1378 1.1378 0.9905 0.9905 0.7943 0.6717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78026.93077111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.26358674
PAW double counting = 81626.33519505 -81229.51227006
entropy T*S EENTRO = 0.02342230
eigenvalues EBANDS = -5215.81597781
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.52576301 eV
energy without entropy = -845.54918531 energy(sigma->0) = -845.53357044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3867
total energy-change (2. order) :-0.1662946E-02 (-0.5098254E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6187492 magnetization
Broyden mixing:
rms(total) = 0.21952E-01 rms(broyden)= 0.21857E-01
rms(prec ) = 0.27164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
3.0348 2.5088 0.9388 1.1734 1.1734 0.9324 0.9060 0.9060 0.7597 0.7597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78034.05616532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.32260401
PAW double counting = 81576.97605854 -81180.13474354
entropy T*S EENTRO = 0.01613537
eigenvalues EBANDS = -5208.76236687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.52742595 eV
energy without entropy = -845.54356133 energy(sigma->0) = -845.53280441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3759
total energy-change (2. order) :-0.3048129E-02 (-0.3101266E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6190984 magnetization
Broyden mixing:
rms(total) = 0.18125E-01 rms(broyden)= 0.18098E-01
rms(prec ) = 0.22606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
3.2268 2.4953 1.0243 2.0189 1.0676 1.0676 1.0266 1.0266 0.8760 0.8163
0.8163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78038.49101886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.33554530
PAW double counting = 81632.69176802 -81235.84749187
entropy T*S EENTRO = 0.01319000
eigenvalues EBANDS = -5204.34351854
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.53047408 eV
energy without entropy = -845.54366408 energy(sigma->0) = -845.53487075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4650
total energy-change (2. order) :-0.8706005E-02 (-0.5797162E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6160229 magnetization
Broyden mixing:
rms(total) = 0.27537E-01 rms(broyden)= 0.27531E-01
rms(prec ) = 0.31363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
3.2155 1.0571 2.5181 2.2374 1.2013 1.2013 1.0615 1.0615 0.9939 0.7890
0.7890 0.5345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78045.76528552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.36574635
PAW double counting = 81727.90386221 -81331.06714735
entropy T*S EENTRO = 0.01166626
eigenvalues EBANDS = -5197.09907390
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.53918009 eV
energy without entropy = -845.55084634 energy(sigma->0) = -845.54306884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.7987153E-02 (-0.8945179E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6148218 magnetization
Broyden mixing:
rms(total) = 0.43730E-01 rms(broyden)= 0.43726E-01
rms(prec ) = 0.48920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3728
3.5235 2.5650 2.3033 0.8892 0.8892 1.1164 1.1164 1.0453 1.0453 1.0109
0.8666 0.7374 0.7374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78044.58973167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.36815298
PAW double counting = 81736.14609585 -81339.31327621
entropy T*S EENTRO = 0.01160156
eigenvalues EBANDS = -5198.28106161
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54716724 eV
energy without entropy = -845.55876880 energy(sigma->0) = -845.55103443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.4065574E-02 (-0.4491817E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6153384 magnetization
Broyden mixing:
rms(total) = 0.39682E-01 rms(broyden)= 0.39680E-01
rms(prec ) = 0.43816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
3.5234 2.5647 2.3049 0.8862 0.8862 1.1163 1.1163 1.0453 1.0453 1.0104
0.8669 0.7374 0.7374 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78048.68315600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37584814
PAW double counting = 81739.95445856 -81343.12083261
entropy T*S EENTRO = 0.01162570
eigenvalues EBANDS = -5194.19209732
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54310166 eV
energy without entropy = -845.55472737 energy(sigma->0) = -845.54697690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1590076E-03 (-0.6791638E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6151692 magnetization
Broyden mixing:
rms(total) = 0.37922E-01 rms(broyden)= 0.37922E-01
rms(prec ) = 0.41952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
3.7875 2.5645 2.4299 0.9593 0.9593 1.1205 1.1205 1.0327 1.0327 0.9452
0.9452 0.7305 0.7305 0.2744 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78048.65393258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37577706
PAW double counting = 81740.16841673 -81343.33480041
entropy T*S EENTRO = 0.01162500
eigenvalues EBANDS = -5194.22139834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54326067 eV
energy without entropy = -845.55488567 energy(sigma->0) = -845.54713567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) : 0.1143803E-03 (-0.6594754E-05)
number of electron 560.0000380 magnetization
augmentation part 41.6153544 magnetization
Broyden mixing:
rms(total) = 0.37362E-01 rms(broyden)= 0.37362E-01
rms(prec ) = 0.41215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3829
4.7423 1.3114 1.3114 2.7460 2.4563 1.1073 1.1073 0.9097 0.9097 1.0956
1.0956 0.9921 0.8170 0.8170 0.6278 0.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78050.06005760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37704420
PAW double counting = 81749.22225535 -81352.38674794
entropy T*S EENTRO = 0.01163624
eigenvalues EBANDS = -5192.81832840
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54314629 eV
energy without entropy = -845.55478253 energy(sigma->0) = -845.54702504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4524
total energy-change (2. order) : 0.4528687E-02 (-0.8800517E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6151638 magnetization
Broyden mixing:
rms(total) = 0.34868E-01 rms(broyden)= 0.34857E-01
rms(prec ) = 0.37393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
5.1875 2.7339 2.5079 1.4674 1.3448 1.0810 1.0810 1.0144 1.0144 1.1037
1.1037 0.9304 0.9304 0.8003 0.8003 0.5675 0.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78062.11345236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.39416496
PAW double counting = 81792.44909788 -81395.60680907
entropy T*S EENTRO = 0.01679873
eigenvalues EBANDS = -5180.78946961
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.53861760 eV
energy without entropy = -845.55541634 energy(sigma->0) = -845.54421718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3590344E-02 (-0.9834456E-03)
number of electron 560.0000381 magnetization
augmentation part 41.6143278 magnetization
Broyden mixing:
rms(total) = 0.49086E-01 rms(broyden)= 0.48992E-01
rms(prec ) = 0.54280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3199
5.1851 2.7324 2.5075 1.4452 1.3594 1.0778 1.0778 1.0158 1.0158 1.1042
1.1042 0.9317 0.9317 0.7999 0.7999 0.5671 0.0801 0.0232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78065.89385268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.40216234
PAW double counting = 81797.91180458 -81401.07131769
entropy T*S EENTRO = 0.02876875
eigenvalues EBANDS = -5177.02364442
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.53502726 eV
energy without entropy = -845.56379601 energy(sigma->0) = -845.54461684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.3595708E-03 (-0.2824738E-03)
number of electron 560.0000381 magnetization
augmentation part 41.6140294 magnetization
Broyden mixing:
rms(total) = 0.46332E-01 rms(broyden)= 0.46323E-01
rms(prec ) = 0.52056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
5.1911 2.7325 2.5072 1.4176 1.3816 1.0912 1.0912 1.0151 1.0151 1.1051
1.1051 0.9353 0.9353 0.8007 0.8007 0.5670 0.0522 0.0802 0.0872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78066.17094327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.40218384
PAW double counting = 81798.36597180 -81401.52538242
entropy T*S EENTRO = 0.02987644
eigenvalues EBANDS = -5176.74742594
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.53466769 eV
energy without entropy = -845.56454413 energy(sigma->0) = -845.54462650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) :-0.2022280E-03 (-0.4588766E-05)
number of electron 560.0000381 magnetization
augmentation part 41.6138014 magnetization
Broyden mixing:
rms(total) = 0.45259E-01 rms(broyden)= 0.45258E-01
rms(prec ) = 0.50904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
5.2882 2.7835 2.4953 1.2311 1.2311 0.7875 1.2767 1.2767 1.0309 1.0309
1.1085 1.1085 0.9646 0.9646 0.7930 0.7930 0.6267 0.4989 0.0801 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78066.07726331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.40296971
PAW double counting = 81799.63756136 -81402.79654968
entropy T*S EENTRO = 0.02955778
eigenvalues EBANDS = -5176.84219763
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.53486992 eV
energy without entropy = -845.56442770 energy(sigma->0) = -845.54472251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4578
total energy-change (2. order) :-0.5345219E-02 (-0.1943780E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6127592 magnetization
Broyden mixing:
rms(total) = 0.25515E-01 rms(broyden)= 0.25304E-01
rms(prec ) = 0.27050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2728
5.5878 2.7894 2.5095 1.1536 1.1536 0.9822 1.3102 1.3102 1.3109 1.0230
1.0230 1.0128 1.0128 0.9937 0.8030 0.8030 0.6022 0.5254 0.5254 0.0801
0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78062.19177874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.39648642
PAW double counting = 81803.15367330 -81406.30998666
entropy T*S EENTRO = 0.01575158
eigenvalues EBANDS = -5180.71541289
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54021514 eV
energy without entropy = -845.55596671 energy(sigma->0) = -845.54546566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3858
total energy-change (2. order) :-0.3089961E-02 (-0.3452407E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6131077 magnetization
Broyden mixing:
rms(total) = 0.26636E-01 rms(broyden)= 0.26608E-01
rms(prec ) = 0.28637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
5.6233 2.7553 2.5309 1.1353 1.1353 1.0469 1.4036 1.4036 1.0585 1.0585
1.1730 1.0600 0.9938 0.9938 0.6841 0.6841 0.7662 0.7662 0.6848 0.5451
0.0801 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78059.82595554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.38866983
PAW double counting = 81797.23287583 -81400.38710666
entropy T*S EENTRO = 0.01270757
eigenvalues EBANDS = -5183.07554799
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54330510 eV
energy without entropy = -845.55601267 energy(sigma->0) = -845.54754096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3957
total energy-change (2. order) :-0.2275780E-02 (-0.2046400E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6137940 magnetization
Broyden mixing:
rms(total) = 0.30360E-01 rms(broyden)= 0.30357E-01
rms(prec ) = 0.33098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
6.3008 2.8675 2.5533 1.0753 1.1149 1.1149 1.5887 1.4959 1.4959 1.0542
1.0542 1.0417 1.0245 1.0245 0.9269 0.9269 0.8084 0.8084 0.5764 0.6339
0.6339 0.0801 0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78057.80603767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.38416343
PAW double counting = 81795.23662698 -81398.38894920
entropy T*S EENTRO = 0.01190822
eigenvalues EBANDS = -5185.09434450
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54558088 eV
energy without entropy = -845.55748910 energy(sigma->0) = -845.54955028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4245
total energy-change (2. order) :-0.3454644E-02 (-0.1300322E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6135118 magnetization
Broyden mixing:
rms(total) = 0.36229E-01 rms(broyden)= 0.36228E-01
rms(prec ) = 0.39832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
7.0681 3.4683 2.7228 2.4925 1.0830 1.1029 1.1029 1.1936 1.1936 1.1292
1.1292 1.1383 1.1383 0.9462 0.9462 0.9570 0.8038 0.8038 0.6554 0.6554
0.6953 0.5518 0.0801 0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78055.57540633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.38038110
PAW double counting = 81796.31632455 -81399.46648331
entropy T*S EENTRO = 0.01165625
eigenvalues EBANDS = -5187.32655964
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54903552 eV
energy without entropy = -845.56069177 energy(sigma->0) = -845.55292094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) :-0.4493226E-02 (-0.2696009E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6136688 magnetization
Broyden mixing:
rms(total) = 0.44483E-01 rms(broyden)= 0.44482E-01
rms(prec ) = 0.49275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3509
7.1107 3.6707 2.7650 2.4830 1.0842 1.1007 1.1007 1.1978 1.1978 1.1209
1.1209 1.1476 1.1476 0.9721 0.9721 0.9618 0.7987 0.7987 0.6500 0.6500
0.6538 0.5365 0.0801 0.2315 0.2203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78052.73131982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37454283
PAW double counting = 81799.23597614 -81402.38267809
entropy T*S EENTRO = 0.01160736
eigenvalues EBANDS = -5190.17270904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55352875 eV
energy without entropy = -845.56513611 energy(sigma->0) = -845.55739787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2289567E-02 (-0.2459007E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6136449 magnetization
Broyden mixing:
rms(total) = 0.51162E-01 rms(broyden)= 0.51161E-01
rms(prec ) = 0.56372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
7.1298 3.6307 2.7373 2.4814 1.0831 1.1017 1.1017 1.1934 1.1934 1.1456
1.1456 1.0702 1.0702 1.0033 1.0033 0.9447 0.8020 0.8020 0.6502 0.6502
0.6593 0.5169 0.4174 0.2942 0.0801 0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78051.49354764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37372591
PAW double counting = 81802.21088815 -81405.35666360
entropy T*S EENTRO = 0.01160275
eigenvalues EBANDS = -5191.41287574
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55581831 eV
energy without entropy = -845.56742106 energy(sigma->0) = -845.55968590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.4619002E-03 (-0.2065708E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6138075 magnetization
Broyden mixing:
rms(total) = 0.51377E-01 rms(broyden)= 0.51377E-01
rms(prec ) = 0.56454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
7.0886 3.6575 2.7393 2.4788 1.0838 1.1013 1.1013 1.1870 1.1870 1.1419
1.1419 1.0723 1.0723 1.0235 1.0235 0.9389 0.8009 0.8009 0.6614 0.6614
0.6482 0.4908 0.4908 0.2496 0.2496 0.0801 0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78051.71645510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37353931
PAW double counting = 81801.14568656 -81404.29211923
entropy T*S EENTRO = 0.01160338
eigenvalues EBANDS = -5191.18866319
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55535641 eV
energy without entropy = -845.56695979 energy(sigma->0) = -845.55922421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4773014E-03 (-0.1118348E-05)
number of electron 560.0000380 magnetization
augmentation part 41.6137660 magnetization
Broyden mixing:
rms(total) = 0.51447E-01 rms(broyden)= 0.51447E-01
rms(prec ) = 0.56621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
6.9995 3.7360 2.7319 2.4610 1.0878 1.0923 1.0923 0.8197 0.8197 1.1845
1.1845 1.2050 1.2050 1.1098 1.1098 0.9834 0.9834 0.9646 0.6861 0.6861
0.7840 0.7840 0.6873 0.5448 0.5448 0.5243 0.0801 0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78051.43659275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37339734
PAW double counting = 81800.58214436 -81403.72860060
entropy T*S EENTRO = 0.01160262
eigenvalues EBANDS = -5191.46883655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55583372 eV
energy without entropy = -845.56743633 energy(sigma->0) = -845.55970125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3930
total energy-change (2. order) :-0.2272725E-02 (-0.2855167E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6135824 magnetization
Broyden mixing:
rms(total) = 0.53659E-01 rms(broyden)= 0.53659E-01
rms(prec ) = 0.59306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2695
6.9913 3.8075 2.7497 2.4664 1.0883 1.0904 1.0904 1.3662 1.3662 0.9149
0.9149 1.1005 1.1005 1.1077 1.1077 0.9433 0.9433 0.9647 0.6816 0.6816
0.7835 0.7835 0.6680 0.5584 0.5584 0.5025 0.0801 0.2204 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78050.18036869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37292633
PAW double counting = 81800.28928236 -81403.43518391
entropy T*S EENTRO = 0.01160058
eigenvalues EBANDS = -5192.72741498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55810644 eV
energy without entropy = -845.56970702 energy(sigma->0) = -845.56197330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3975
total energy-change (2. order) :-0.2210690E-02 (-0.4613438E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6136053 magnetization
Broyden mixing:
rms(total) = 0.56442E-01 rms(broyden)= 0.56442E-01
rms(prec ) = 0.62587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
7.0660 3.7534 2.7308 2.4738 1.0869 1.0933 1.0933 1.4869 1.4869 0.7998
0.7998 0.5846 1.0624 1.0624 1.0915 1.0915 0.9266 0.9266 0.9569 0.7202
0.7202 0.7949 0.7949 0.6332 0.5586 0.5586 0.4612 0.4612 0.0801 0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78049.05885947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37230111
PAW double counting = 81801.04363966 -81404.18851777
entropy T*S EENTRO = 0.01159972
eigenvalues EBANDS = -5193.85153223
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56031713 eV
energy without entropy = -845.57191685 energy(sigma->0) = -845.56418370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.2237470E-02 (-0.3210780E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6138845 magnetization
Broyden mixing:
rms(total) = 0.55158E-01 rms(broyden)= 0.55158E-01
rms(prec ) = 0.60888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
7.1993 3.6623 2.7079 2.4711 1.6857 1.0916 1.0848 1.0848 1.5117 1.5117
0.7644 0.7644 1.0982 1.0982 1.0048 1.0048 0.9546 0.9546 0.9509 0.7147
0.7147 0.7820 0.7820 0.6696 0.5234 0.5398 0.5398 0.4967 0.4967 0.0801
0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78050.22357725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37264008
PAW double counting = 81797.80689443 -81400.95285487
entropy T*S EENTRO = 0.01160059
eigenvalues EBANDS = -5192.68383450
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55807966 eV
energy without entropy = -845.56968025 energy(sigma->0) = -845.56194652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) : 0.4265081E-02 (-0.1159803E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6143699 magnetization
Broyden mixing:
rms(total) = 0.50023E-01 rms(broyden)= 0.50022E-01
rms(prec ) = 0.54872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
7.2384 3.6222 2.6534 2.7250 2.4429 1.0904 1.0844 1.0844 1.4837 1.4837
0.7731 0.7731 1.0647 1.0647 1.0855 1.0855 0.9494 0.9494 0.9491 0.6340
0.6340 0.7925 0.7925 0.7136 0.7136 0.6126 0.5470 0.5470 0.5260 0.5260
0.0801 0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78052.69263168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37293729
PAW double counting = 81791.72611373 -81394.87452979
entropy T*S EENTRO = 0.01160625
eigenvalues EBANDS = -5190.20836225
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55381458 eV
energy without entropy = -845.56542083 energy(sigma->0) = -845.55768333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3939
total energy-change (2. order) : 0.2631389E-02 (-0.1274298E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6144319 magnetization
Broyden mixing:
rms(total) = 0.45573E-01 rms(broyden)= 0.45573E-01
rms(prec ) = 0.49650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3083
7.2692 3.5384 3.7563 2.7472 2.4363 1.0902 1.0844 1.0844 1.5497 1.5497
1.0444 1.0444 1.0978 1.0978 1.0089 1.0089 0.7730 0.7730 0.6757 0.6757
0.9857 0.8319 0.8319 0.7507 0.7507 0.7463 0.5804 0.5804 0.5210 0.4939
0.4939 0.0801 0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78054.54348776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37451268
PAW double counting = 81789.22097680 -81392.37112883
entropy T*S EENTRO = 0.01162298
eigenvalues EBANDS = -5188.35473092
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55118319 eV
energy without entropy = -845.56280617 energy(sigma->0) = -845.55505752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3813
total energy-change (2. order) : 0.3278251E-02 (-0.1155473E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6147448 magnetization
Broyden mixing:
rms(total) = 0.40812E-01 rms(broyden)= 0.40811E-01
rms(prec ) = 0.43987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3330
7.4539 4.2702 3.7833 2.6746 2.4897 1.0901 1.0844 1.0844 1.5257 1.5257
1.2570 1.2570 0.6760 0.6760 0.7606 0.7606 1.1179 1.1179 0.9930 0.9930
1.0098 0.8766 0.8070 0.8070 0.7976 0.7976 0.7076 0.5779 0.5218 0.5218
0.5022 0.5022 0.0801 0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78057.24605605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37575453
PAW double counting = 81781.49327460 -81384.64606573
entropy T*S EENTRO = 0.01173597
eigenvalues EBANDS = -5185.64760012
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54790494 eV
energy without entropy = -845.55964090 energy(sigma->0) = -845.55181693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4209
total energy-change (2. order) : 0.2414279E-02 (-0.2400498E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6149853 magnetization
Broyden mixing:
rms(total) = 0.34588E-01 rms(broyden)= 0.34586E-01
rms(prec ) = 0.36861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3198
7.5283 4.4958 3.7731 2.6874 2.4773 1.0901 1.0844 1.0844 1.5835 1.5835
1.2857 1.2857 0.6775 0.6775 1.0903 1.0903 1.0017 1.0017 1.0443 0.7544
0.7544 0.8233 0.8233 0.8600 0.7963 0.7963 0.7030 0.5763 0.5219 0.5219
0.5089 0.5089 0.0801 0.4002 0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78059.87160144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37713022
PAW double counting = 81774.24071327 -81377.39593984
entropy T*S EENTRO = 0.01224447
eigenvalues EBANDS = -5183.01908920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54549066 eV
energy without entropy = -845.55773513 energy(sigma->0) = -845.54957215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6350353E-03 (-0.1423039E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6148006 magnetization
Broyden mixing:
rms(total) = 0.30146E-01 rms(broyden)= 0.30145E-01
rms(prec ) = 0.32190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
7.5142 4.6042 3.7873 2.6651 2.4940 1.0901 1.0843 1.0843 1.6090 1.6090
1.2485 1.2485 0.6781 0.6781 1.0792 1.0792 1.0761 1.0179 1.0179 0.7446
0.7446 0.8493 0.8493 0.8714 0.7889 0.7889 0.0801 0.6375 0.5864 0.5401
0.5401 0.4952 0.4952 0.3935 0.2204 0.2303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78060.90426332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37824819
PAW double counting = 81772.17272169 -81375.32878618
entropy T*S EENTRO = 0.01271918
eigenvalues EBANDS = -5181.98654704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54485562 eV
energy without entropy = -845.55757480 energy(sigma->0) = -845.54909535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1710640E-03 (-0.1461565E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6148135 magnetization
Broyden mixing:
rms(total) = 0.29418E-01 rms(broyden)= 0.29418E-01
rms(prec ) = 0.31426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
7.5315 4.7148 3.7585 2.6007 2.5490 1.0901 1.0843 1.0843 1.5801 1.5801
1.2926 1.2926 1.0417 1.0417 1.0881 1.0881 0.6762 0.6762 1.0076 0.7952
0.7952 0.8653 0.7972 0.7972 0.7788 0.7788 0.6935 0.0801 0.5781 0.5111
0.5111 0.4965 0.4965 0.4605 0.4605 0.2204 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78061.19034426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37846827
PAW double counting = 81772.31248596 -81375.46858093
entropy T*S EENTRO = 0.01290683
eigenvalues EBANDS = -5181.70067228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54468456 eV
energy without entropy = -845.55759139 energy(sigma->0) = -845.54898684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) : 0.4464407E-03 (-0.7336625E-05)
number of electron 560.0000380 magnetization
augmentation part 41.6148765 magnetization
Broyden mixing:
rms(total) = 0.28966E-01 rms(broyden)= 0.28966E-01
rms(prec ) = 0.30899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
7.5416 5.0129 3.7675 2.5794 2.5794 1.0901 1.0843 1.0843 1.6167 1.6167
1.3829 1.3829 0.9331 0.9331 1.0925 1.0925 1.0200 1.0200 0.6902 0.6902
0.9908 0.6895 0.6895 0.8445 0.7852 0.7852 0.7253 0.7253 0.0801 0.6981
0.5764 0.5527 0.5527 0.5028 0.5028 0.4706 0.2204 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78061.87701859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37901737
PAW double counting = 81771.15973912 -81374.31644826
entropy T*S EENTRO = 0.01342295
eigenvalues EBANDS = -5181.01400257
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54423812 eV
energy without entropy = -845.55766107 energy(sigma->0) = -845.54871244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1329464E-02 (-0.6132740E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6151590 magnetization
Broyden mixing:
rms(total) = 0.29584E-01 rms(broyden)= 0.29580E-01
rms(prec ) = 0.31630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2985
7.6117 5.3154 3.7312 2.5729 2.5729 1.8255 1.8255 1.0901 1.0843 1.0843
1.3350 1.3350 1.0742 1.0742 1.2322 1.0257 1.0257 1.0647 1.0647 0.6853
0.6853 0.7477 0.7477 0.8698 0.8153 0.8153 0.7209 0.7209 0.0801 0.7052
0.5608 0.5461 0.5461 0.5027 0.5027 0.4897 0.4897 0.2204 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78063.82261967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.38029526
PAW double counting = 81768.02392915 -81371.18249720
entropy T*S EENTRO = 0.01610391
eigenvalues EBANDS = -5179.06917196
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54290866 eV
energy without entropy = -845.55901256 energy(sigma->0) = -845.54827663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3948
total energy-change (2. order) : 0.1246907E-02 (-0.9433848E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6153369 magnetization
Broyden mixing:
rms(total) = 0.33099E-01 rms(broyden)= 0.33084E-01
rms(prec ) = 0.35798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
7.6036 5.2736 3.7451 2.5737 2.5737 1.8176 1.8176 1.0901 1.0843 1.0843
1.3351 1.3351 1.0717 1.0717 1.2216 1.0236 1.0236 1.0647 1.0647 0.6855
0.6855 0.7437 0.7437 0.8686 0.8132 0.8132 0.7265 0.7265 0.1182 0.0801
0.7044 0.5579 0.5557 0.5557 0.5054 0.5054 0.4938 0.4938 0.2204 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78065.40366895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.38165044
PAW double counting = 81765.72044781 -81368.88037337
entropy T*S EENTRO = 0.02011804
eigenvalues EBANDS = -5177.49088758
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54166175 eV
energy without entropy = -845.56177979 energy(sigma->0) = -845.54836776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.7998996E-04 (-0.4660947E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6152203 magnetization
Broyden mixing:
rms(total) = 0.31468E-01 rms(broyden)= 0.31467E-01
rms(prec ) = 0.34281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2376
7.5952 5.2282 3.7605 2.5725 2.5725 1.8223 1.8223 1.0901 1.0843 1.0843
1.3132 1.3132 1.0462 1.0462 1.2337 1.0229 1.0229 1.0644 1.0644 0.6856
0.6856 0.7489 0.7489 0.8709 0.8139 0.8139 0.7256 0.7256 0.1868 0.7069
0.5594 0.5594 0.5599 0.5064 0.5064 0.4929 0.4929 0.0801 0.0508 0.2430
0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78065.51353729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.38170155
PAW double counting = 81765.42863422 -81368.58867699
entropy T*S EENTRO = 0.02046703
eigenvalues EBANDS = -5177.38122214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54158176 eV
energy without entropy = -845.56204879 energy(sigma->0) = -845.54840410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1621264E-03 (-0.5556908E-06)
number of electron 560.0000380 magnetization
augmentation part 41.6151709 magnetization
Broyden mixing:
rms(total) = 0.30416E-01 rms(broyden)= 0.30416E-01
rms(prec ) = 0.33073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2301
7.6539 5.1643 3.8117 2.6365 2.5541 1.9471 1.9471 1.0901 1.0843 1.0843
1.3179 1.1918 1.1918 1.0592 1.0592 1.0216 1.0216 1.0351 1.0351 0.3614
0.6860 0.6860 0.7541 0.7541 0.8477 0.8477 0.8142 0.8142 0.6967 0.6967
0.0801 0.5629 0.5317 0.5317 0.4879 0.4879 0.4778 0.4778 0.3486 0.3486
0.2204 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78065.32460832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.38161645
PAW double counting = 81765.82600775 -81368.98583440
entropy T*S EENTRO = 0.01987587
eigenvalues EBANDS = -5177.56985310
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54174388 eV
energy without entropy = -845.56161975 energy(sigma->0) = -845.54836917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.2305977E-03 (-0.2067639E-05)
number of electron 560.0000380 magnetization
augmentation part 41.6151295 magnetization
Broyden mixing:
rms(total) = 0.29944E-01 rms(broyden)= 0.29943E-01
rms(prec ) = 0.32460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
7.7588 4.8794 4.0844 2.7788 2.5177 1.7551 1.7551 1.7444 1.0901 1.0843
1.0843 1.1356 1.1356 0.4951 1.1997 1.1997 1.0717 1.0717 0.9993 0.9993
0.8944 0.8944 0.7271 0.7271 0.6651 0.6651 0.7096 0.7096 0.0801 0.7508
0.7508 0.7490 0.5612 0.5612 0.6081 0.6081 0.5419 0.5419 0.4753 0.4753
0.2204 0.2775 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78065.11972289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.38160459
PAW double counting = 81766.65174046 -81369.81121640
entropy T*S EENTRO = 0.01924879
eigenvalues EBANDS = -5177.77468090
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54197448 eV
energy without entropy = -845.56122327 energy(sigma->0) = -845.54839075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) :-0.7780298E-03 (-0.1258962E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6149065 magnetization
Broyden mixing:
rms(total) = 0.27410E-01 rms(broyden)= 0.27404E-01
rms(prec ) = 0.29384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
7.8248 4.7266 4.2369 2.8941 2.5970 2.2700 1.9151 1.9151 1.0901 1.0843
1.0843 1.2021 1.2021 0.5130 1.1503 1.1503 0.7896 0.7896 1.0618 1.0618
0.9964 0.9964 0.6797 0.6797 0.7550 0.7550 0.7935 0.7935 0.8300 0.7987
0.7987 0.0801 0.7111 0.5799 0.5799 0.5633 0.5204 0.5204 0.4799 0.4799
0.4597 0.2204 0.2487 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78064.20005566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.38145026
PAW double counting = 81766.70579198 -81369.86460486
entropy T*S EENTRO = 0.01672654
eigenvalues EBANDS = -5178.69311263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54275251 eV
energy without entropy = -845.55947905 energy(sigma->0) = -845.54832803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) :-0.5430983E-03 (-0.2616567E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6148915 magnetization
Broyden mixing:
rms(total) = 0.27649E-01 rms(broyden)= 0.27646E-01
rms(prec ) = 0.29517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2983
7.8310 4.3485 4.3485 4.2903 2.7473 2.3334 1.9822 1.9822 0.9977 0.9977
1.4601 1.2397 1.2397 0.8050 0.8050 0.6294 0.6294 0.2123 1.1096 1.1096
0.1460 0.7914 0.7914 0.6449 0.6449 0.8575 0.8575 0.6359 0.6359 0.7129
0.1424 0.4778 0.4778 0.2168 0.2616 0.5589 0.5589 0.4257 0.4257 0.5691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78063.57355618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.38154157
PAW double counting = 81769.10352564 -81372.26123905
entropy T*S EENTRO = 0.01541762
eigenvalues EBANDS = -5179.32003708
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54329561 eV
energy without entropy = -845.55871323 energy(sigma->0) = -845.54843482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4621683E-04 (-0.9537598E-05)
number of electron 560.0000380 magnetization
augmentation part 41.6148916 magnetization
Broyden mixing:
rms(total) = 0.28977E-01 rms(broyden)= 0.28977E-01
rms(prec ) = 0.30840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
7.8726 4.3111 4.3111 4.2993 2.7763 2.3516 2.0051 2.0051 1.0935 1.0935
1.4770 1.2510 1.2510 0.3051 0.8141 0.8141 1.0949 1.0949 0.7347 0.7347
0.0189 0.3924 0.3924 0.7929 0.7929 0.8336 0.8336 0.6951 0.6951 0.7188
0.5201 0.5201 0.4612 0.4612 0.2127 0.2579 0.5630 0.5630 0.4149 0.4149
0.5654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78063.56786036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.38211030
PAW double counting = 81770.56855617 -81373.72589373
entropy T*S EENTRO = 0.01540134
eigenvalues EBANDS = -5179.32670740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54334183 eV
energy without entropy = -845.55874317 energy(sigma->0) = -845.54847561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.5217422E-05 (-0.1088330E-06)
number of electron 560.0000380 magnetization
augmentation part 41.6148916 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.39388087
-Hartree energ DENC = -78063.58804213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.38219729
PAW double counting = 81770.88326923 -81374.04050026
entropy T*S EENTRO = 0.01542706
eigenvalues EBANDS = -5179.30673966
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54333661 eV
energy without entropy = -845.55876367 energy(sigma->0) = -845.54847896
--------------------------------------------------------------------------------------------------------
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 -90.1427 2 -90.2011 3 -89.9710 4 -89.9916 5 -89.8920
6 -90.1930 7 -90.2226 8 -90.0478 9 -90.1509 10 -89.7677
11 -89.9704 12 -90.2058 13 -90.1823 14 -90.0109 15 -90.2764
16 -90.1803 17 -90.8613 18 -90.0062 19 -90.1486 20 -90.1626
21 -90.1690 22 -90.0732 23 -90.0832 24 -90.3888 25 -89.9896
26 -90.3306 27 -90.1608 28 -90.9343 29 -90.5319 30 -90.2778
31 -90.6171 32 -75.5152 33 -76.1069 34 -76.0904 35 -75.8319
36 -76.5163 37 -75.9393 38 -76.0868 39 -75.5220 40 -76.0692
41 -76.0201 42 -76.0737 43 -75.5734 44 -76.0618 45 -76.1152
46 -76.0705 47 -76.4126 48 -75.5400 49 -75.8462 50 -76.0463
51 -75.7871 52 -76.4987 53 -76.0412 54 -76.0992 55 -75.9814
56 -76.0603 57 -76.0755 58 -76.0573 59 -76.1055 60 -76.0025
61 -75.9702 62 -76.2244 63 -75.5434 64 -76.2799 65 -76.0744
66 -76.6141 67 -76.5634 68 -76.2175 69 -76.0543 70 -76.2900
71 -76.0796 72 -76.1122 73 -76.0583 74 -76.2697 75 -76.1287
76 -76.4175 77 -76.1575 78 -76.0265 79 -75.5699 80 -75.9090
81 -76.0384 82 -76.2419 83 -76.5597 84 -76.0351 85 -76.0946
86 -76.6424 87 -76.0632 88 -76.2839 89 -76.0454 90 -76.1834
91 -76.0466 92 -75.5877 93 -76.0660 94 -76.5135 95 -75.7196
96 -76.0643 97 -76.0380 98 -76.0722 99 -75.6836 100 -75.2615
101 -75.9736 102 -39.0012 103 -40.7503 104 -39.0403 105 -40.7249
106 -39.0131 107 -40.7878 108 -39.0481 109 -40.7874 110 -40.0624
111 -40.1183 112 -40.2911 113 -39.9166 114 -39.7871 115 -39.6957
116 -39.3090 117 -39.7672
E-fermi : -1.8568 XC(G=0): -6.1417 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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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 57533.50275 57579.59863-69069.89614 -34.29600 325.48351 -140.89600
Hartree 67657.45869 67365.89984-56947.61757 15.29191 320.75385 -58.70883
E(xc) -2609.36528 -2607.50438 -2608.94476 0.78446 -0.07898 -0.34392
Local ************************118125.71662 39.36394 -651.68803 161.64368
n-local -803.01717 -795.89836 -778.55085 -10.86015 -1.20875 -2.33584
augment 336.83771 331.10095 328.65295 0.03969 0.39768 2.77315
Kinetic 10550.76378 10458.73462 10416.89125 -1.42315 3.91092 41.26820
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.8627175 -32.9445167 -50.1512964 8.9006910 -2.4297951 3.4004296
in kB -15.0261978 -23.7280126 -36.1210518 6.4106483 -1.7500396 2.4491310
external PRESSURE = -24.9584207 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
-----------------------------------------------------------------------------------------------
0.437E+01 0.106E+02 0.740E+02 -.392E+01 -.978E+01 -.736E+02 -.445E+00 -.717E+00 -.110E+00 -.100E-01 -.210E-01 -.385E-01
0.228E+01 0.767E+01 0.232E+03 -.242E+01 -.744E+01 -.231E+03 0.719E-01 -.274E+00 -.391E+00 0.392E-02 -.577E-02 -.363E-01
0.407E+02 0.530E+02 -.455E+03 -.404E+02 -.540E+02 0.455E+03 -.241E+00 0.106E+01 -.475E+00 0.129E-01 -.605E-01 0.153E+00
0.221E+01 -.922E+01 0.508E+03 -.254E+01 0.119E+02 -.510E+03 0.322E+00 -.268E+01 0.139E+01 0.592E-02 -.816E-02 -.532E-01
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-----------------------------------------------------------------------------------------------
-.871E+02 -.849E+02 0.439E+02 0.597E-12 -.540E-12 0.597E-12 0.868E+02 0.854E+02 -.461E+02 0.302E+00 -.446E+00 0.227E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.005866 0.086490 0.201306
3.59852 1.21201 7.19910 -0.065143 -0.055306 0.058058
2.95651 0.86490 14.27010 0.064712 0.046901 -0.085331
0.93550 3.87752 3.50982 -0.003229 -0.036869 0.090104
0.86725 3.72603 10.84013 -0.046757 0.418110 -0.359309
3.38170 3.61775 5.35951 -0.003729 0.014917 0.036237
3.33444 3.40393 12.58736 0.086000 0.289482 0.484967
1.21249 6.15458 8.95201 -0.097999 -0.194431 0.315143
3.65594 6.08705 7.18763 -0.013282 0.011055 0.161347
3.13382 5.82658 14.45717 -0.585987 -0.347133 -1.485905
1.06302 8.73520 3.43736 0.000931 0.000666 0.084275
0.81718 8.54004 10.86348 0.280723 -0.136789 0.032500
3.46113 8.49872 5.35635 -0.011504 -0.035065 0.035751
3.32962 8.18598 12.62727 0.032737 -0.150769 0.076724
6.04509 1.69179 9.06343 0.024177 -0.036120 -0.080616
8.42924 0.96791 7.22369 0.070326 -0.020346 0.023060
7.92620 1.18796 14.44827 -0.119097 -0.017637 0.026435
5.77098 3.59982 3.48316 0.047073 -0.013152 0.114054
5.80366 4.14238 10.80307 -0.267815 0.814614 -0.130462
8.20936 3.39079 5.37960 0.030318 0.030472 0.037220
8.12501 3.44330 12.56105 -0.012533 0.016213 0.000885
6.11699 6.61877 9.02632 -0.066631 -0.052341 0.235065
8.49158 5.89577 7.15046 0.046751 0.035326 0.136445
7.94769 6.39410 15.27743 -0.830876 -0.239257 0.077189
5.84218 8.47711 3.46119 0.040218 0.004937 0.120655
5.70641 9.01642 10.85556 0.379199 -0.668711 0.676829
8.30775 8.28976 5.30811 0.000622 0.009042 0.018190
8.15705 8.34293 12.76824 -0.061207 0.013648 0.019799
9.39762 3.77965 15.24470 0.029276 -0.024004 -0.015924
5.29964 2.11275 15.26803 -0.073722 0.815782 0.400514
5.73592 4.94863 16.83030 0.760475 -0.470243 -0.451500
0.65333 0.17188 2.42458 -0.010680 -0.005788 -0.021646
0.74994 0.30361 10.27605 -0.115773 0.034081 -0.128354
2.89341 2.36961 6.29161 0.000667 0.038644 -0.023047
2.96680 1.82976 12.94538 -0.021341 0.103875 0.034461
1.46045 2.64167 2.52413 0.006865 0.020622 -0.025662
1.47769 2.71859 9.72552 -0.027525 -0.166242 -0.132210
4.03057 4.79419 6.27937 0.016915 -0.102815 -0.063049
3.47117 4.31160 13.97156 -0.043547 -0.184132 -0.194059
4.48867 3.03385 4.31613 0.049714 -0.017895 -0.047647
4.32554 3.67707 11.26406 -0.479090 -0.654237 1.340336
2.12600 4.26732 4.55778 -0.063629 0.023097 -0.038152
1.89322 3.96141 12.04415 -0.026993 0.008924 -0.030857
2.56083 0.70821 8.35057 0.050966 -0.003100 -0.073067
1.47292 0.71279 14.92764 -0.047697 -0.007457 0.020423
0.09234 1.43359 7.87808 -0.055258 0.020031 -0.085627
8.73363 2.24964 15.41432 0.031667 0.035551 0.043912
0.45069 5.09392 2.57366 -0.007919 0.004071 -0.016424
0.64666 5.15975 10.10701 -0.224445 0.149843 -0.445506
2.96019 7.25541 6.28748 -0.016678 0.076696 -0.065894
3.66495 6.69699 13.17202 0.009208 0.348041 -0.008752
1.57142 7.45479 2.50207 0.003932 -0.024152 -0.021046
1.35941 7.60751 9.65855 -0.026975 0.083019 -0.022471
4.06550 9.69238 6.28906 0.019524 -0.059456 -0.037874
3.64203 9.19522 13.86400 -0.033929 -0.038469 -0.031116
4.59993 7.91068 4.35144 0.041529 0.003734 -0.032408
4.24174 8.50351 11.33393 0.342311 0.132575 -0.363409
2.23129 9.13437 4.50555 -0.049315 0.023532 -0.032932
1.78217 8.43997 12.17406 0.001320 -0.019962 -0.003706
2.65578 5.64968 8.40041 0.070042 0.024303 -0.117491
0.23574 6.28246 7.66394 -0.034030 0.055529 -0.119513
9.05239 5.27920 15.88725 -0.142300 0.056077 0.050025
5.39286 9.64919 2.45196 0.007408 -0.010857 -0.032638
5.56414 0.80571 10.34677 0.087654 -0.030457 0.178261
7.92117 1.92295 6.01240 -0.027539 0.052033 -0.017290
7.62705 1.95022 13.02343 0.017472 0.028441 -0.019442
6.29447 2.33133 2.54012 -0.013991 0.003528 -0.021989
6.37552 3.18754 9.61375 0.071400 -0.091976 0.110623
8.52188 4.35878 6.64657 -0.008923 -0.115650 -0.093986
8.94477 4.18206 13.72899 0.009832 0.014755 0.038679
9.45771 3.23266 4.35854 0.083999 -0.021655 -0.056803
9.17844 3.20512 11.41567 1.194160 -0.301920 -1.840225
6.93539 3.97313 4.56129 -0.075255 0.018493 -0.044856
6.83897 4.25371 12.05306 -0.000696 0.013410 -0.008625
7.34988 0.97375 8.43341 -0.057867 0.018312 0.013040
6.50902 0.94146 15.25565 -0.136795 0.228204 0.060575
4.90850 1.83569 7.92020 0.032316 0.004922 0.017333
3.83511 1.44330 15.52629 0.177417 0.020808 0.034322
5.35614 4.78866 2.48025 -0.009220 0.014561 -0.057394
5.68422 5.66589 10.26642 -0.174541 0.080924 -0.390190
8.00619 6.80270 5.89388 -0.030639 0.063605 -0.054567
8.08580 7.00264 13.72662 -0.005925 -0.121783 0.190032
6.33458 7.19421 2.52223 0.005424 -0.005761 -0.023779
6.27448 8.11851 9.63065 -0.006679 0.080285 -0.133869
8.62408 9.22829 6.60010 0.009245 -0.056914 -0.044466
8.63265 9.53386 13.90371 0.007655 0.021024 0.005818
9.55504 8.15649 4.28762 0.089194 -0.019287 -0.043083
9.08290 8.09782 11.38952 -0.702898 0.288494 1.675996
7.03777 8.88650 4.49301 -0.089853 0.046598 -0.062858
6.71667 8.84563 12.16401 0.000936 0.015347 0.001331
7.51958 6.08489 8.43223 0.008126 -0.017181 -0.072848
6.49094 5.60650 15.41242 -0.380956 0.336403 1.198685
5.02470 6.66391 7.83341 -0.034613 0.013895 -0.109621
3.88184 6.02346 15.87326 0.334581 0.974826 2.419263
5.47599 3.33435 16.32980 -0.638205 0.778435 0.102139
5.28951 2.65741 13.70375 -0.012345 -0.078808 0.060417
8.09258 7.60857 16.37760 0.026355 0.001740 0.003035
1.18134 3.56280 15.75842 -0.050117 -0.043557 -0.009951
1.58727 6.31211 14.62306 -0.152927 0.067962 0.135130
6.96978 4.50994 17.86889 0.312827 0.191229 0.398291
4.74281 5.84283 18.00195 1.817013 -1.378881 1.671977
0.96103 1.11568 2.52083 0.002175 -0.016658 -0.002895
1.90207 2.92574 1.70741 0.010077 -0.013503 0.007588
0.89076 5.98822 2.57460 0.007621 0.003374 0.003721
2.00258 7.70348 1.66802 0.002158 -0.007347 0.023903
5.72800 0.84158 2.53904 0.005674 -0.011443 -0.017647
6.67070 2.59686 1.68494 0.007249 -0.009006 0.009467
5.73064 5.71084 2.54542 0.015294 0.015358 0.003730
6.72419 7.44694 1.66909 0.012858 -0.012884 0.018213
5.98807 2.24085 13.15012 -0.066543 -0.000373 0.027164
0.79485 0.15766 14.49708 -0.059776 -0.027016 -0.022376
7.49041 8.36766 16.28531 0.045747 -0.042736 -0.013988
1.43670 2.61560 15.78803 -0.002988 0.059276 -0.018762
1.10752 5.99296 15.41070 -0.121585 0.036921 -0.011651
7.77878 5.03534 18.00607 -0.279594 0.105217 -0.166843
5.10606 5.68766 18.98482 -0.785603 0.322089 -2.955856
3.59965 6.57469 16.72170 0.678511 -1.552840 -2.221172
-----------------------------------------------------------------------------------
total drift: -0.012609 -0.023105 0.062782
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.5433366101 eV
energy without entropy= -845.5587636718 energy(sigma->0) = -845.54847896
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.988 0.505 2.125
4 0.627 0.983 0.503 2.113
5 0.623 0.994 0.528 2.145
6 0.619 0.975 0.509 2.103
7 0.602 0.912 0.459 1.973
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.992 0.510 2.132
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.974 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 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
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 2.133
23 0.621 0.988 0.524 2.133
24 0.616 0.920 0.444 1.980
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.980 0.518 2.116
28 0.600 0.896 0.436 1.932
29 0.622 0.952 0.470 2.043
30 0.621 0.954 0.477 2.051
31 0.593 0.822 0.365 1.780
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.982 0.006 4.224
36 1.238 2.971 0.010 4.219
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.234
39 1.235 2.988 0.006 4.228
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.010 0.006 4.253
44 1.235 2.991 0.006 4.232
45 1.239 2.973 0.010 4.222
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.002 0.005 4.239
50 1.235 2.988 0.006 4.228
51 1.239 2.985 0.006 4.230
52 1.238 2.971 0.010 4.218
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.948 0.006 4.196
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.972 0.010 4.220
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
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 4.262
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.005 0.005 4.242
76 1.241 2.946 0.007 4.194
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 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.966 0.004 4.199
83 1.238 2.971 0.010 4.219
84 1.233 2.999 0.006 4.238
85 1.232 2.999 0.005 4.237
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.243
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.242 2.925 0.006 4.173
93 1.231 3.007 0.005 4.243
94 1.234 2.960 0.007 4.202
95 1.226 2.964 0.004 4.194
96 1.246 2.978 0.010 4.235
97 1.243 2.952 0.011 4.206
98 1.246 2.955 0.011 4.212
99 1.245 2.964 0.011 4.220
100 1.241 2.941 0.010 4.192
101 1.255 2.853 0.008 4.116
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 0.152 0.006 0.000 0.158
116 0.133 0.004 0.000 0.137
117 0.125 0.004 0.000 0.130
--------------------------------------------------
tot 108.05 238.92 15.96 362.93
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1139.037
User time (sec): 851.416
System time (sec): 287.622
Elapsed time (sec): 1140.560
Maximum memory used (kb): 959924.
Average memory used (kb): N/A
Minor page faults: 398905
Major page faults: 0
Voluntary context switches: 37965