iterations/neb0_image07_iter79_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 2025.07.02 03:14:17
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 0.302 0.089 0.609- 55 1.63 45 1.63 78 1.64 35 1.65
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 1.59 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.348 0.537- 39 1.63 43 1.64 35 1.66 41 1.66
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 0.316 0.594 0.613- 39 1.61 99 1.63 51 1.63 94 1.63
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.842 0.539- 51 1.61 57 1.61 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 0.809 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.67
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 0.354 0.536- 72 1.58 70 1.60 74 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 0.813 0.662 0.654- 92 1.63 97 1.65 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 0.835 0.857 0.546- 90 1.63 82 1.66 88 1.70 86 1.72
29 0.963 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.538 0.227 0.653- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.597 0.504 0.719- 95 1.65 92 1.66 101 1.67 100 1.68
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 0.303 0.186 0.551- 3 1.65 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 0.351 0.439 0.595- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.66
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.406 0.514- 5 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.149 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 0.233 0.659- 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 0.371 0.688 0.560- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.63 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 0.182 0.869 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 0.924 0.543 0.679- 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 0.780 0.203 0.557- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.917 0.430 0.586- 21 1.60 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.58 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.438 0.514- 21 1.61 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.663 0.109 0.654- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.390 0.153 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 0.826 0.720 0.587- 28 1.66 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 0.879 0.980 0.595- 17 1.67 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.70
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.63 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.664 0.591 0.665- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.606 0.672- 117 0.97 10 1.63
95 0.551 0.350 0.698- 30 1.61 31 1.65
96 0.539 0.278 0.585- 110 0.98 30 1.66
97 0.839 0.787 0.700- 112 0.97 24 1.65
98 0.120 0.370 0.673- 113 0.98 29 1.62
99 0.161 0.651 0.625- 114 0.98 10 1.63
100 0.725 0.467 0.765- 115 0.97 31 1.68
101 0.490 0.579 0.766- 116 0.96 31 1.67
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.611 0.232 0.563- 96 0.98
111 0.079 0.016 0.619- 45 0.98
112 0.775 0.863 0.698- 97 0.97
113 0.148 0.274 0.674- 98 0.98
114 0.112 0.616 0.658- 99 0.98
115 0.803 0.529 0.764- 100 0.97
116 0.531 0.581 0.803- 101 0.96
117 0.370 0.653 0.706- 94 0.97
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
0.301919190 0.088871660 0.609059650
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342541710 0.347918430 0.536557750
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.315994570 0.594111210 0.613270390
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340592160 0.841718110 0.538689360
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.808666340 0.125344050 0.618128800
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833864980 0.354257100 0.536214140
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.813467400 0.661704360 0.654138740
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835314590 0.856653180 0.545622690
0.963332560 0.390275570 0.650937790
0.537813480 0.226529260 0.652750990
0.597246840 0.504112330 0.719461190
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303298860 0.185979270 0.551429810
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.350562310 0.438831960 0.594651380
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193820580 0.405623080 0.513968370
0.262802610 0.072679470 0.356440280
0.149413900 0.072644080 0.636815860
0.009476160 0.147120430 0.336272340
0.896355670 0.232761380 0.658706290
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.371013390 0.687573090 0.560113820
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373753320 0.943780100 0.591983970
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.181883340 0.869059400 0.519929240
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.923965090 0.543063580 0.678733890
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.780038390 0.202801510 0.556899110
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917175100 0.430394070 0.586108630
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701965170 0.437734620 0.514347230
0.754273190 0.099930330 0.359976310
0.663465080 0.109210850 0.653660000
0.503729170 0.188385610 0.338070050
0.389693460 0.153332300 0.662549430
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825891380 0.720014540 0.587398330
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.878960290 0.979671930 0.595212260
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688559120 0.907682830 0.519299180
0.771688900 0.624455430 0.359925960
0.663657650 0.591169010 0.665032370
0.515654500 0.683876040 0.334365410
0.404626770 0.605642110 0.672306670
0.550703160 0.350483370 0.697702070
0.539333810 0.278214300 0.585373080
0.839461380 0.787002290 0.700109920
0.119926600 0.370394830 0.672846680
0.161105010 0.650584290 0.625023210
0.725114840 0.466879760 0.764771050
0.489853020 0.578868220 0.765712490
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
0.610533350 0.231947110 0.562827550
0.079063870 0.015634550 0.619045170
0.774556430 0.862989860 0.698132720
0.148472180 0.273974990 0.674083610
0.112172840 0.615587520 0.658462120
0.803136480 0.528980360 0.764084860
0.531079500 0.581449940 0.802779950
0.370045890 0.652667660 0.705789710
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
0.30191919 0.08887166 0.60905965
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34254171 0.34791843 0.53655775
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31599457 0.59411121 0.61327039
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34059216 0.84171811 0.53868936
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80866634 0.12534405 0.61812880
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83386498 0.35425710 0.53621414
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81346740 0.66170436 0.65413874
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83531459 0.85665318 0.54562269
0.96333256 0.39027557 0.65093779
0.53781348 0.22652926 0.65275099
0.59724684 0.50411233 0.71946119
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30329886 0.18597927 0.55142981
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35056231 0.43883196 0.59465138
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19382058 0.40562308 0.51396837
0.26280261 0.07267947 0.35644028
0.14941390 0.07264408 0.63681586
0.00947616 0.14712043 0.33627234
0.89635567 0.23276138 0.65870629
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37101339 0.68757309 0.56011382
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37375332 0.94378010 0.59198397
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18188334 0.86905940 0.51992924
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92396509 0.54306358 0.67873389
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78003839 0.20280151 0.55689911
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91717510 0.43039407 0.58610863
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70196517 0.43773462 0.51434723
0.75427319 0.09993033 0.35997631
0.66346508 0.10921085 0.65366000
0.50372917 0.18838561 0.33807005
0.38969346 0.15333230 0.66254943
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82589138 0.72001454 0.58739833
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87896029 0.97967193 0.59521226
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68855912 0.90768283 0.51929918
0.77168890 0.62445543 0.35992596
0.66365765 0.59116901 0.66503237
0.51565450 0.68387604 0.33436541
0.40462677 0.60564211 0.67230667
0.55070316 0.35048337 0.69770207
0.53933381 0.27821430 0.58537308
0.83946138 0.78700229 0.70010992
0.11992660 0.37039483 0.67284668
0.16110501 0.65058429 0.62502321
0.72511484 0.46687976 0.76477105
0.48985302 0.57886822 0.76571249
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
0.61053335 0.23194711 0.56282755
0.07906387 0.01563455 0.61904517
0.77455643 0.86298986 0.69813272
0.14847218 0.27397499 0.67408361
0.11217284 0.61558752 0.65846212
0.80313648 0.52898036 0.76408486
0.53107950 0.58144994 0.80277995
0.37004589 0.65266766 0.70578971
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94199720 0.86599389 14.26885458
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33783604 3.39022852 12.57030327
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.07915221 5.78920975 14.36750245
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.31883900 8.20197061 12.62024195
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.87990359 1.22139253 14.48132373
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12544720 3.45199454 12.56225328
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92668666 6.44785903 15.32495308
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.13957267 8.34750271 12.78267378
9.38702073 3.80297004 15.24996224
5.24062665 2.20737360 15.29244131
5.81976433 4.91223186 16.85530653
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95544115 1.81224152 12.91872113
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.41599133 4.27611904 13.93130224
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88864975 3.95252109 12.04108650
2.56083273 0.70821201 8.35056882
1.45593685 0.70786716 14.91911819
0.09233874 1.43358855 7.87808077
8.73437648 2.26810137 15.43196018
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.61527320 6.69993221 13.12216734
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64197195 9.19649530 13.86881101
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77232947 8.46839289 12.18073586
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.00341151 5.29178530 15.90116038
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.60094368 1.97616281 13.04685414
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.93724767 4.19389754 13.73116543
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84017325 4.26542621 12.04996231
7.34987933 0.97375311 8.43340980
6.46501605 1.06418547 15.31373731
4.90849823 1.83568967 7.92019695
3.79729778 1.49411900 15.52199603
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04774989 7.01605208 13.76138011
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.56487033 9.54623678 13.94444236
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70954040 8.84475195 12.16597501
7.51958358 6.08489354 8.43223021
6.46689251 5.76054001 15.58016555
5.02470246 6.66390697 7.83340583
3.94281273 5.90157053 15.75058553
5.36622782 3.41522211 16.34554083
5.25544123 2.71100917 13.71393320
8.17998031 7.66880215 16.40195117
1.16860317 3.60924575 15.76323671
1.56985877 6.33950151 14.64284376
7.06575104 4.54942578 17.91681143
4.77328458 5.64067717 17.93886719
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
5.94923233 2.26016686 13.18574374
0.77042365 0.15234806 14.50279215
7.54752571 8.40924935 16.35562996
1.44676043 2.66969997 15.79221511
1.09304805 5.99848178 15.42623984
7.82601886 5.15455390 17.90073559
5.17500859 5.66583428 18.80727178
3.60584557 6.35980253 16.53501547
--------------------------------------------------------------------------------------------------------
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 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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) : 0.4238029E+04 (-0.2386389E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -76137.14596564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08204549
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01764843
eigenvalues EBANDS = -1929.21823269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.02931206 eV
energy without entropy = 4238.04696050 energy(sigma->0) = 4238.03519488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4667056E+04 (-0.4569211E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -76137.14596564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08204549
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01446772
eigenvalues EBANDS = -6596.30656945
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.02690854 eV
energy without entropy = -429.04137626 energy(sigma->0) = -429.03173111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5137867E+03 (-0.5115899E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -76137.14596564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08204549
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13021997
eigenvalues EBANDS = -7110.20900028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.81358711 eV
energy without entropy = -942.94380708 energy(sigma->0) = -942.85699377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222791E+02 (-0.1218265E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -76137.14596564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08204549
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13846391
eigenvalues EBANDS = -7122.44515394
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.04149684 eV
energy without entropy = -955.17996075 energy(sigma->0) = -955.08765148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4007811E+00 (-0.4002389E+00)
number of electron 560.0000080 magnetization
augmentation part 51.8939795 magnetization
Broyden mixing:
rms(total) = 0.81227E+01 rms(broyden)= 0.81171E+01
rms(prec ) = 0.84353E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -76137.14596564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08204549
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13701253
eigenvalues EBANDS = -7122.84448366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.44227794 eV
energy without entropy = -955.57929046 energy(sigma->0) = -955.48794878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1079390E+03 (-0.4709360E+02)
number of electron 560.0000068 magnetization
augmentation part 42.2570873 magnetization
Broyden mixing:
rms(total) = 0.37632E+01 rms(broyden)= 0.37608E+01
rms(prec ) = 0.37972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
1.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -77463.34922593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.91578505
PAW double counting = 45874.66859712 -45478.03547679
entropy T*S EENTRO = 0.09443788
eigenvalues EBANDS = -5748.78371514
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.50322988 eV
energy without entropy = -847.59766776 energy(sigma->0) = -847.53470917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.6526195E+00 (-0.1488478E+01)
number of electron 560.0000065 magnetization
augmentation part 41.5700930 magnetization
Broyden mixing:
rms(total) = 0.14824E+01 rms(broyden)= 0.14822E+01
rms(prec ) = 0.15113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
1.2377 1.3386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -77681.24807503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.05523913
PAW double counting = 65422.99154789 -65026.04254503
entropy T*S EENTRO = 0.11088289
eigenvalues EBANDS = -5541.70402812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85061035 eV
energy without entropy = -846.96149324 energy(sigma->0) = -846.88757131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.3184414E+00 (-0.1547205E+00)
number of electron 560.0000070 magnetization
augmentation part 41.7571034 magnetization
Broyden mixing:
rms(total) = 0.60232E+00 rms(broyden)= 0.60220E+00
rms(prec ) = 0.62159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
1.0769 1.0769 2.3491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -77781.52728691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.18351268
PAW double counting = 75952.37861787 -75555.43221046
entropy T*S EENTRO = 0.07358431
eigenvalues EBANDS = -5445.19475431
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53216891 eV
energy without entropy = -846.60575321 energy(sigma->0) = -846.55669701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.4627434E-01 (-0.7491029E-01)
number of electron 560.0000068 magnetization
augmentation part 41.7408541 magnetization
Broyden mixing:
rms(total) = 0.13780E+00 rms(broyden)= 0.13766E+00
rms(prec ) = 0.15177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4112
2.5101 1.1553 1.1553 0.8243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -77895.94307520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.12397203
PAW double counting = 82856.71729623 -82460.24563312
entropy T*S EENTRO = 0.02415161
eigenvalues EBANDS = -5335.14897404
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48589457 eV
energy without entropy = -846.51004618 energy(sigma->0) = -846.49394510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4712307E-01 (-0.1848683E-01)
number of electron 560.0000068 magnetization
augmentation part 41.6790344 magnetization
Broyden mixing:
rms(total) = 0.14326E+00 rms(broyden)= 0.14302E+00
rms(prec ) = 0.16212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
2.5291 1.1631 1.1631 0.6972 0.6972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -77934.08052477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36328855
PAW double counting = 83315.65374341 -82919.28483480
entropy T*S EENTRO = 0.08746008
eigenvalues EBANDS = -5298.16427191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43877150 eV
energy without entropy = -846.52623158 energy(sigma->0) = -846.46792486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) :-0.1417042E-02 (-0.8117880E-02)
number of electron 560.0000068 magnetization
augmentation part 41.6864729 magnetization
Broyden mixing:
rms(total) = 0.12417E+00 rms(broyden)= 0.12354E+00
rms(prec ) = 0.13902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
2.5357 1.3432 1.0759 0.8254 0.8254 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -77943.15898971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43240199
PAW double counting = 83188.80659429 -82792.39701703
entropy T*S EENTRO = 0.10098226
eigenvalues EBANDS = -5289.21052827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44018854 eV
energy without entropy = -846.54117080 energy(sigma->0) = -846.47384929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) : 0.1825492E-01 (-0.3501730E-02)
number of electron 560.0000067 magnetization
augmentation part 41.6820700 magnetization
Broyden mixing:
rms(total) = 0.10292E+00 rms(broyden)= 0.10276E+00
rms(prec ) = 0.11574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0681
2.5620 1.3814 1.0786 0.7828 0.7828 0.4446 0.4446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -77954.37238212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55285318
PAW double counting = 82942.83659666 -82546.39039221
entropy T*S EENTRO = 0.11452332
eigenvalues EBANDS = -5278.14950037
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42193362 eV
energy without entropy = -846.53645694 energy(sigma->0) = -846.46010806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) : 0.8023720E-02 (-0.5523763E-02)
number of electron 560.0000068 magnetization
augmentation part 41.6794454 magnetization
Broyden mixing:
rms(total) = 0.62934E-01 rms(broyden)= 0.62549E-01
rms(prec ) = 0.75426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0923
2.5878 1.8650 1.0083 0.9471 0.9471 0.5741 0.4042 0.4042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -77959.16165130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63668933
PAW double counting = 82886.42427488 -82489.96482328
entropy T*S EENTRO = 0.11107785
eigenvalues EBANDS = -5273.44584529
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41390990 eV
energy without entropy = -846.52498774 energy(sigma->0) = -846.45093584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.7362189E-02 (-0.2224802E-02)
number of electron 560.0000066 magnetization
augmentation part 41.6784134 magnetization
Broyden mixing:
rms(total) = 0.38863E-01 rms(broyden)= 0.38416E-01
rms(prec ) = 0.49567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0793
2.5943 1.9570 1.0952 1.0952 1.0319 0.6840 0.4735 0.4735 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -77978.17978045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76280568
PAW double counting = 82543.48193952 -82146.96091724
entropy T*S EENTRO = 0.12560618
eigenvalues EBANDS = -5254.62256933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40654771 eV
energy without entropy = -846.53215389 energy(sigma->0) = -846.44841643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.2490405E-02 (-0.1434754E-02)
number of electron 560.0000067 magnetization
augmentation part 41.6800031 magnetization
Broyden mixing:
rms(total) = 0.27169E-01 rms(broyden)= 0.26951E-01
rms(prec ) = 0.37373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0778
2.4801 2.4801 1.0167 1.0167 1.0358 1.0358 0.4966 0.4515 0.4515 0.3138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -77986.76140324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79969504
PAW double counting = 82452.10977004 -82055.56384056
entropy T*S EENTRO = 0.13196303
eigenvalues EBANDS = -5246.10660955
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40405730 eV
energy without entropy = -846.53602034 energy(sigma->0) = -846.44804498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.2168243E-03 (-0.1098936E-02)
number of electron 560.0000066 magnetization
augmentation part 41.6779162 magnetization
Broyden mixing:
rms(total) = 0.44771E-01 rms(broyden)= 0.44463E-01
rms(prec ) = 0.53678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0344
2.4973 2.4973 1.1080 1.1080 1.0451 1.0451 0.6026 0.4639 0.4639 0.3303
0.2174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -77998.06860028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84927184
PAW double counting = 82322.48073431 -81925.91459541
entropy T*S EENTRO = 0.13956381
eigenvalues EBANDS = -5234.87701632
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40427413 eV
energy without entropy = -846.54383794 energy(sigma->0) = -846.45079540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1909792E-02 (-0.3998943E-03)
number of electron 560.0000066 magnetization
augmentation part 41.6776470 magnetization
Broyden mixing:
rms(total) = 0.20159E-01 rms(broyden)= 0.20067E-01
rms(prec ) = 0.26869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0559
2.5900 2.5900 1.2401 1.2401 1.0797 1.0797 0.6788 0.6788 0.4496 0.4496
0.3262 0.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -78001.70459531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86599057
PAW double counting = 82321.55774716 -81924.98607934
entropy T*S EENTRO = 0.13855092
eigenvalues EBANDS = -5231.26034627
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40236433 eV
energy without entropy = -846.54091526 energy(sigma->0) = -846.44854797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.1053183E-02 (-0.2755658E-03)
number of electron 560.0000066 magnetization
augmentation part 41.6790579 magnetization
Broyden mixing:
rms(total) = 0.11980E-01 rms(broyden)= 0.11924E-01
rms(prec ) = 0.17019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0953
2.9400 2.5297 1.5770 1.1653 1.1653 1.1262 0.9131 0.6738 0.6738 0.4456
0.4456 0.3239 0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -78010.72287436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89888157
PAW double counting = 82321.54851090 -81924.96431254
entropy T*S EENTRO = 0.14117339
eigenvalues EBANDS = -5222.29116441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40341752 eV
energy without entropy = -846.54459091 energy(sigma->0) = -846.45047531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) :-0.2265674E-02 (-0.1858470E-03)
number of electron 560.0000067 magnetization
augmentation part 41.6794254 magnetization
Broyden mixing:
rms(total) = 0.91601E-02 rms(broyden)= 0.90590E-02
rms(prec ) = 0.12213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1197
3.1068 2.5080 1.7958 1.2718 1.2718 1.1489 0.9781 0.7829 0.7829 0.5528
0.4467 0.4467 0.3242 0.2587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -78018.38744835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92365253
PAW double counting = 82335.52955588 -81938.94025457
entropy T*S EENTRO = 0.14322594
eigenvalues EBANDS = -5214.66078255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40568319 eV
energy without entropy = -846.54890913 energy(sigma->0) = -846.45342517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2325631E-02 (-0.9687765E-04)
number of electron 560.0000067 magnetization
augmentation part 41.6785192 magnetization
Broyden mixing:
rms(total) = 0.10466E-01 rms(broyden)= 0.10442E-01
rms(prec ) = 0.13119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
3.6089 2.5021 1.9092 1.7043 1.2114 1.2114 0.9576 0.8660 0.8660 0.5653
0.5653 0.4494 0.4494 0.3235 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -78022.97039111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93825608
PAW double counting = 82352.94632835 -81956.35876782
entropy T*S EENTRO = 0.14421733
eigenvalues EBANDS = -5210.09401958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40800882 eV
energy without entropy = -846.55222615 energy(sigma->0) = -846.45608126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2813238E-02 (-0.5465526E-04)
number of electron 560.0000067 magnetization
augmentation part 41.6781297 magnetization
Broyden mixing:
rms(total) = 0.33278E-02 rms(broyden)= 0.32812E-02
rms(prec ) = 0.47103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
4.4249 2.7126 2.2958 1.4586 1.4586 1.0842 1.0842 0.9820 0.8425 0.8425
0.5950 0.5950 0.4483 0.4483 0.3235 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -78028.42152335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95351453
PAW double counting = 82367.59985563 -81971.01182360
entropy T*S EENTRO = 0.14442009
eigenvalues EBANDS = -5204.66163330
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41082206 eV
energy without entropy = -846.55524215 energy(sigma->0) = -846.45896209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1794374E-02 (-0.3256248E-04)
number of electron 560.0000067 magnetization
augmentation part 41.6776763 magnetization
Broyden mixing:
rms(total) = 0.41112E-02 rms(broyden)= 0.40872E-02
rms(prec ) = 0.49504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
4.8624 2.7085 2.1784 1.6570 1.6570 1.0912 1.0912 1.0377 0.8726 0.8726
0.6557 0.6557 0.5882 0.4478 0.4478 0.3235 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -78031.81483489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96182728
PAW double counting = 82375.27021925 -81978.68366628
entropy T*S EENTRO = 0.14468023
eigenvalues EBANDS = -5201.27720995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41261643 eV
energy without entropy = -846.55729666 energy(sigma->0) = -846.46084318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.7945156E-03 (-0.1062430E-04)
number of electron 560.0000067 magnetization
augmentation part 41.6776451 magnetization
Broyden mixing:
rms(total) = 0.33964E-02 rms(broyden)= 0.33950E-02
rms(prec ) = 0.39865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2974
5.2777 2.7944 2.4108 1.6619 1.6619 1.0877 1.0877 1.0777 1.0777 0.8801
0.8242 0.8242 0.6046 0.6046 0.4480 0.4480 0.3235 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -78033.06137738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96290010
PAW double counting = 82373.97264734 -81977.38698749
entropy T*S EENTRO = 0.14477662
eigenvalues EBANDS = -5200.03173807
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41341095 eV
energy without entropy = -846.55818757 energy(sigma->0) = -846.46166982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.4933638E-03 (-0.7908860E-05)
number of electron 560.0000067 magnetization
augmentation part 41.6776579 magnetization
Broyden mixing:
rms(total) = 0.16475E-02 rms(broyden)= 0.16147E-02
rms(prec ) = 0.20592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
5.9243 2.6098 2.3180 2.3180 1.2814 1.2814 1.2372 1.2372 0.8582 0.8582
0.8920 0.8366 0.8366 0.5920 0.5920 0.4480 0.4480 0.3235 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -78033.83130515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96298989
PAW double counting = 82378.34411763 -81981.75904708
entropy T*S EENTRO = 0.14479847
eigenvalues EBANDS = -5199.26182600
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41390431 eV
energy without entropy = -846.55870278 energy(sigma->0) = -846.46217047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.2454630E-03 (-0.2834577E-05)
number of electron 560.0000067 magnetization
augmentation part 41.6777501 magnetization
Broyden mixing:
rms(total) = 0.12687E-02 rms(broyden)= 0.12648E-02
rms(prec ) = 0.15146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
7.0162 2.7163 2.7163 2.2254 1.4191 1.4191 1.1390 1.1390 0.9681 0.9681
0.8413 0.8413 0.9194 0.4480 0.4480 0.6322 0.5975 0.5975 0.3235 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -78034.23976993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96310776
PAW double counting = 82376.89932699 -81980.31380824
entropy T*S EENTRO = 0.14477435
eigenvalues EBANDS = -5198.85414863
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41414978 eV
energy without entropy = -846.55892413 energy(sigma->0) = -846.46240789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1971337E-03 (-0.1423363E-05)
number of electron 560.0000067 magnetization
augmentation part 41.6777981 magnetization
Broyden mixing:
rms(total) = 0.12797E-02 rms(broyden)= 0.12786E-02
rms(prec ) = 0.14728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4014
7.4670 3.0237 2.6056 2.0529 2.0529 1.1243 1.1243 1.1172 1.1172 0.8726
0.8726 0.9619 0.9619 0.7173 0.7173 0.4480 0.4480 0.5810 0.5810 0.3235
0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -78034.51088008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96284209
PAW double counting = 82378.94288213 -81982.35775741
entropy T*S EENTRO = 0.14468041
eigenvalues EBANDS = -5198.58248198
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41434691 eV
energy without entropy = -846.55902732 energy(sigma->0) = -846.46257371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.6026768E-04 (-0.1054147E-05)
number of electron 560.0000067 magnetization
augmentation part 41.6777711 magnetization
Broyden mixing:
rms(total) = 0.49141E-03 rms(broyden)= 0.47815E-03
rms(prec ) = 0.57398E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
7.5428 3.1146 2.5871 2.2695 2.2695 1.2796 1.2796 0.9580 0.9580 1.0611
1.0611 0.9203 0.9203 0.8153 0.8153 0.4480 0.4480 0.5848 0.5848 0.6313
0.3235 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -78034.59555343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96351353
PAW double counting = 82379.83415924 -81983.24923086
entropy T*S EENTRO = 0.14459609
eigenvalues EBANDS = -5198.49825968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41440718 eV
energy without entropy = -846.55900327 energy(sigma->0) = -846.46260587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4106443E-04 (-0.3913955E-06)
number of electron 560.0000067 magnetization
augmentation part 41.6777374 magnetization
Broyden mixing:
rms(total) = 0.34230E-03 rms(broyden)= 0.34073E-03
rms(prec ) = 0.40215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4480
7.8455 3.6843 2.6079 2.1389 2.1389 1.8384 1.0293 1.0293 1.1273 1.1273
0.9925 0.9925 0.9692 0.8368 0.8368 0.7711 0.4480 0.4480 0.6938 0.5831
0.5831 0.3235 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -78034.59723421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96373032
PAW double counting = 82379.73836245 -81983.15339832
entropy T*S EENTRO = 0.14459148
eigenvalues EBANDS = -5198.49686788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41444824 eV
energy without entropy = -846.55903972 energy(sigma->0) = -846.46264540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2565132E-04 (-0.2394810E-06)
number of electron 560.0000067 magnetization
augmentation part 41.6777301 magnetization
Broyden mixing:
rms(total) = 0.46382E-03 rms(broyden)= 0.46303E-03
rms(prec ) = 0.53241E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4523
8.0001 3.8250 2.5756 2.2233 2.2233 1.4974 1.4974 1.0547 1.0547 1.0515
1.0515 1.1291 1.1291 0.7911 0.7911 0.8356 0.8356 0.4480 0.4480 0.2591
0.3235 0.5846 0.5846 0.6414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -78034.58690705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96365978
PAW double counting = 82379.21050963 -81982.62544270
entropy T*S EENTRO = 0.14453025
eigenvalues EBANDS = -5198.50719173
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41447389 eV
energy without entropy = -846.55900415 energy(sigma->0) = -846.46265064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.4504240E-05 (-0.2254986E-06)
number of electron 560.0000067 magnetization
augmentation part 41.6777301 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.26919694
-Hartree energ DENC = -78034.60363260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96362542
PAW double counting = 82378.94308099 -81982.35795184
entropy T*S EENTRO = 0.14453715
eigenvalues EBANDS = -5198.49050544
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41447840 eV
energy without entropy = -846.55901555 energy(sigma->0) = -846.46265745
--------------------------------------------------------------------------------------------------------
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 -90.0978 2 -90.1184 3 -90.1688 4 -89.9157 5 -89.9468
6 -90.1068 7 -90.2443 8 -90.0511 9 -90.0677 10 -89.6903
11 -89.9156 12 -90.2263 13 -90.1045 14 -90.0748 15 -90.2335
16 -90.0791 17 -91.0127 18 -89.9191 19 -90.1977 20 -90.0732
21 -90.2772 22 -90.0168 23 -89.9976 24 -90.5374 25 -89.9205
26 -90.3544 27 -90.0858 28 -91.1161 29 -90.6645 30 -90.4800
31 -90.3008 32 -75.4692 33 -76.0837 34 -75.9911 35 -75.9945
36 -76.4607 37 -75.9491 38 -75.9825 39 -75.6177 40 -75.9863
41 -76.1530 42 -76.0064 43 -75.7008 44 -75.9817 45 -76.2373
46 -75.9582 47 -76.5150 48 -75.4515 49 -75.9401 50 -75.9434
51 -75.9136 52 -76.4473 53 -76.0783 54 -76.0023 55 -76.1328
56 -75.9928 57 -76.1228 58 -76.0023 59 -76.1752 60 -75.9412
61 -75.9084 62 -76.3898 63 -75.4579 64 -76.2830 65 -75.9511
66 -76.7348 67 -76.4920 68 -76.2145 69 -75.9453 70 -76.4286
71 -76.0044 72 -76.2178 73 -75.9979 74 -76.3388 75 -76.0263
76 -76.5531 77 -76.0750 78 -76.2200 79 -75.4548 80 -75.8801
81 -75.9296 82 -76.4004 83 -76.4975 84 -76.0005 85 -75.9828
86 -76.7108 87 -76.0148 88 -76.3249 89 -76.0109 90 -76.2849
91 -75.9484 92 -75.9581 93 -75.9646 94 -76.0086 95 -76.2691
96 -76.3229 97 -76.1504 98 -76.2379 99 -75.7302 100 -75.7114
101 -76.0512 102 -38.9476 103 -40.6890 104 -38.9609 105 -40.6689
106 -38.9296 107 -40.7139 108 -38.9470 109 -40.7216 110 -40.2950
111 -40.2366 112 -40.4138 113 -40.1035 114 -39.8531 115 -40.0018
116 -40.4298 117 -40.1137
E-fermi : -2.3018 XC(G=0): -6.1298 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2213 2.00000
2 -21.6926 2.00000
3 -21.6558 2.00000
4 -21.5371 2.00000
5 -21.5077 2.00000
6 -21.3996 2.00000
7 -21.3844 2.00000
8 -21.3419 2.00000
9 -21.3087 2.00000
10 -21.2838 2.00000
11 -21.2743 2.00000
12 -21.2548 2.00000
13 -21.2111 2.00000
14 -21.1009 2.00000
15 -21.0834 2.00000
16 -20.9737 2.00000
17 -20.9479 2.00000
18 -20.9249 2.00000
19 -20.8698 2.00000
20 -20.8219 2.00000
21 -20.7737 2.00000
22 -20.7654 2.00000
23 -20.7434 2.00000
24 -20.7038 2.00000
25 -20.6169 2.00000
26 -20.5423 2.00000
27 -20.4736 2.00000
28 -20.4214 2.00000
29 -20.3706 2.00000
30 -20.3319 2.00000
31 -20.3038 2.00000
32 -20.2781 2.00000
33 -20.2673 2.00000
34 -20.2160 2.00000
35 -20.1941 2.00000
36 -20.1199 2.00000
37 -20.1122 2.00000
38 -20.0818 2.00000
39 -20.0527 2.00000
40 -20.0476 2.00000
41 -20.0357 2.00000
42 -19.9704 2.00000
43 -19.9509 2.00000
44 -19.9125 2.00000
45 -19.8950 2.00000
46 -19.8441 2.00000
47 -19.8386 2.00000
48 -19.8107 2.00000
49 -19.7680 2.00000
50 -19.7492 2.00000
51 -19.7383 2.00000
52 -19.7321 2.00000
53 -19.7094 2.00000
54 -19.6863 2.00000
55 -19.6695 2.00000
56 -19.6661 2.00000
57 -19.6633 2.00000
58 -19.6578 2.00000
59 -19.6388 2.00000
60 -19.6342 2.00000
61 -19.6292 2.00000
62 -19.6177 2.00000
63 -19.6146 2.00000
64 -19.6006 2.00000
65 -19.5837 2.00000
66 -19.5670 2.00000
67 -19.5592 2.00000
68 -19.5494 2.00000
69 -19.5399 2.00000
70 -19.4058 2.00000
71 -11.5402 2.00000
72 -11.1161 2.00000
73 -11.0361 2.00000
74 -10.7966 2.00000
75 -10.7654 2.00000
76 -10.7270 2.00000
77 -10.7127 2.00000
78 -10.6750 2.00000
79 -10.6265 2.00000
80 -10.5569 2.00000
81 -10.3556 2.00000
82 -9.9615 2.00000
83 -9.9456 2.00000
84 -9.9244 2.00000
85 -9.7974 2.00000
86 -9.7782 2.00000
87 -9.7505 2.00000
88 -9.7381 2.00000
89 -9.6869 2.00000
90 -9.6002 2.00000
91 -9.5577 2.00000
92 -9.2970 2.00000
93 -9.0318 2.00000
94 -8.9003 2.00000
95 -8.8850 2.00000
96 -8.7920 2.00000
97 -8.7488 2.00000
98 -8.7383 2.00000
99 -8.6974 2.00000
100 -8.6379 2.00000
101 -8.5673 2.00000
102 -8.5108 2.00000
103 -8.4574 2.00000
104 -8.3428 2.00000
105 -8.2869 2.00000
106 -8.2631 2.00000
107 -8.1769 2.00000
108 -8.1232 2.00000
109 -8.0217 2.00000
110 -8.0107 2.00000
111 -8.0070 2.00000
112 -7.9808 2.00000
113 -7.9119 2.00000
114 -7.8910 2.00000
115 -7.8742 2.00000
116 -7.8346 2.00000
117 -7.8179 2.00000
118 -7.7997 2.00000
119 -7.7599 2.00000
120 -7.7244 2.00000
121 -7.6968 2.00000
122 -7.6673 2.00000
123 -7.6582 2.00000
124 -7.6091 2.00000
125 -7.5827 2.00000
126 -7.5418 2.00000
127 -7.5189 2.00000
128 -7.4900 2.00000
129 -7.4651 2.00000
130 -7.4524 2.00000
131 -7.4048 2.00000
132 -7.3851 2.00000
133 -7.3426 2.00000
134 -7.3377 2.00000
135 -7.3277 2.00000
136 -7.2564 2.00000
137 -7.2081 2.00000
138 -7.1814 2.00000
139 -7.0212 2.00000
140 -6.9498 2.00000
141 -6.7510 2.00000
142 -6.3788 2.00000
143 -6.0606 2.00000
144 -5.8486 2.00000
145 -5.7316 2.00000
146 -5.6990 2.00000
147 -5.6537 2.00000
148 -5.5940 2.00000
149 -5.5213 2.00000
150 -5.4910 2.00000
151 -5.4477 2.00000
152 -5.4164 2.00000
153 -5.3838 2.00000
154 -5.3493 2.00000
155 -5.3304 2.00000
156 -5.2921 2.00000
157 -5.2860 2.00000
158 -5.2724 2.00000
159 -5.2441 2.00000
160 -5.2335 2.00000
161 -5.2276 2.00000
162 -5.1796 2.00000
163 -5.1501 2.00000
164 -5.1284 2.00000
165 -5.1092 2.00000
166 -5.1035 2.00000
167 -5.0853 2.00000
168 -5.0123 2.00000
169 -4.9931 2.00000
170 -4.9594 2.00000
171 -4.9242 2.00000
172 -4.9117 2.00000
173 -4.8877 2.00000
174 -4.8546 2.00000
175 -4.8277 2.00000
176 -4.8203 2.00000
177 -4.7931 2.00000
178 -4.7623 2.00000
179 -4.7126 2.00000
180 -4.7071 2.00000
181 -4.6781 2.00000
182 -4.6517 2.00000
183 -4.6472 2.00000
184 -4.6228 2.00000
185 -4.5887 2.00000
186 -4.5653 2.00000
187 -4.5602 2.00000
188 -4.5391 2.00000
189 -4.5387 2.00000
190 -4.5204 2.00000
191 -4.4967 2.00000
192 -4.4533 2.00000
193 -4.4306 2.00000
194 -4.4199 2.00000
195 -4.3999 2.00000
196 -4.3944 2.00000
197 -4.3492 2.00000
198 -4.3379 2.00000
199 -4.3227 2.00000
200 -4.2755 2.00000
201 -4.2502 2.00000
202 -4.2288 2.00000
203 -4.1946 2.00000
204 -4.1672 2.00000
205 -4.1471 2.00000
206 -4.1440 2.00000
207 -4.1129 2.00000
208 -4.0898 2.00000
209 -4.0828 2.00000
210 -4.0673 2.00000
211 -4.0502 2.00000
212 -4.0285 2.00000
213 -3.9860 2.00000
214 -3.9446 2.00000
215 -3.9058 2.00000
216 -3.8784 2.00000
217 -3.8699 2.00000
218 -3.8068 2.00000
219 -3.8011 2.00000
220 -3.7764 2.00000
221 -3.7739 2.00000
222 -3.7574 2.00000
223 -3.7348 2.00000
224 -3.6962 2.00000
225 -3.6739 2.00000
226 -3.6464 2.00000
227 -3.6294 2.00000
228 -3.6153 2.00000
229 -3.5999 2.00000
230 -3.5875 2.00000
231 -3.5625 2.00000
232 -3.5525 2.00000
233 -3.5391 2.00000
234 -3.5279 2.00000
235 -3.4873 2.00000
236 -3.4435 2.00000
237 -3.4198 2.00000
238 -3.4097 2.00000
239 -3.3981 2.00000
240 -3.3678 2.00000
241 -3.3624 2.00000
242 -3.3367 2.00000
243 -3.2955 2.00000
244 -3.2845 2.00000
245 -3.2689 2.00000
246 -3.2252 2.00000
247 -3.2099 2.00000
248 -3.1834 2.00000
249 -3.1626 2.00000
250 -3.1504 2.00000
251 -3.1259 2.00000
252 -3.1128 2.00000
253 -3.0837 2.00000
254 -3.0703 2.00000
255 -3.0446 2.00000
256 -3.0161 2.00001
257 -2.9944 2.00001
258 -2.9617 2.00003
259 -2.9587 2.00003
260 -2.9512 2.00004
261 -2.9397 2.00006
262 -2.9050 2.00017
263 -2.8825 2.00032
264 -2.8694 2.00045
265 -2.8529 2.00069
266 -2.8248 2.00137
267 -2.7665 2.00491
268 -2.7392 2.00835
269 -2.7082 2.01440
270 -2.6625 2.02860
271 -2.6568 2.03081
272 -2.5911 2.05993
273 -2.5493 2.07087
274 -2.5420 2.07074
275 -2.5077 2.05584
276 -2.4918 2.03820
277 -2.4572 1.96772
278 -2.4512 1.95026
279 -2.4062 1.76383
280 -2.3919 1.68334
281 2.6474 -0.00000
282 3.1215 0.00000
283 3.6707 0.00000
284 4.0494 0.00000
285 4.3826 0.00000
286 4.4077 0.00000
287 4.4755 0.00000
288 4.5707 0.00000
289 4.6350 0.00000
290 4.8506 0.00000
291 4.9436 0.00000
292 5.0713 0.00000
293 5.1181 0.00000
294 5.2988 0.00000
295 5.3030 0.00000
296 5.3840 0.00000
297 5.4117 0.00000
298 5.4472 0.00000
299 5.5249 0.00000
300 5.5469 0.00000
301 5.5997 0.00000
302 5.7136 0.00000
303 5.7732 0.00000
304 5.8430 0.00000
305 5.8535 0.00000
306 5.9463 0.00000
307 6.0143 0.00000
308 6.0870 0.00000
309 6.1584 0.00000
310 6.2233 0.00000
311 6.2512 0.00000
312 6.2827 0.00000
313 6.3422 0.00000
314 6.3721 0.00000
315 6.4135 0.00000
316 6.4537 0.00000
317 6.4731 0.00000
318 6.4952 0.00000
319 6.5509 0.00000
320 6.5617 0.00000
321 6.6084 0.00000
322 6.6178 0.00000
323 6.6486 0.00000
324 6.6800 0.00000
325 6.7002 0.00000
326 6.7512 0.00000
327 6.7863 0.00000
328 6.7978 0.00000
329 6.8630 0.00000
330 6.8810 0.00000
331 6.9128 0.00000
332 6.9301 0.00000
333 6.9413 0.00000
334 6.9959 0.00000
335 7.0293 0.00000
336 7.0440 0.00000
337 7.0802 0.00000
338 7.1004 0.00000
339 7.1942 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2015 2.00000
2 -21.7537 2.00000
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soft charge-density along one line, 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 57496.98797 57412.64531-68878.55270 16.30232 306.25024 -154.47240
Hartree 67585.84129 67188.81148-56740.06962 36.51440 299.09159 -43.24991
E(xc) -2611.11520 -2609.41153 -2610.87987 0.81931 -0.15730 -0.37669
Local ************************117728.22916 -28.53377 -607.84838 154.14306
n-local -803.36904 -795.74674 -779.45059 -9.04755 -0.63722 -4.23911
augment 336.91746 331.38573 328.87184 -0.39838 0.29111 3.18037
Kinetic 10556.77181 10467.58804 10427.45631 -8.49587 3.69465 47.90371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.7544079 -26.0761191 -40.7982819 7.1604535 0.6846755 2.8890433
in kB -11.3469805 -18.7811067 -29.3846213 5.1572567 0.4931318 2.0808093
external PRESSURE = -19.8375695 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
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length of vectors
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0.775E+02 0.125E+03 -.990E+03 -.903E+02 -.127E+03 0.102E+04 0.128E+02 0.231E+01 -.286E+02 0.187E-03 -.596E-05 0.818E-03
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0.120E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.414E+01 -.209E-03 0.879E-04 0.107E-04
0.250E+02 0.151E+02 -.390E+03 -.352E+02 -.866E+01 0.402E+03 0.102E+02 -.636E+01 -.121E+02 0.317E-04 0.300E-04 -.172E-02
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0.610E+02 -.120E+03 -.649E+03 -.792E+02 0.122E+03 0.630E+03 0.182E+02 -.233E+01 0.188E+02 0.984E-04 0.610E-03 -.123E-02
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-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.733E-05 -.281E-04 0.278E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.287E-05 -.130E-03 0.311E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.109E-05 0.784E-04 0.349E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.156E-04 0.128E-03 0.376E-03
-.311E+02 0.423E+02 -.300E+02 0.366E+02 -.458E+02 0.255E+02 -.549E+01 0.351E+01 0.443E+01 0.138E-03 -.593E-04 -.270E-03
0.466E+02 0.542E+02 -.954E+02 -.525E+02 -.589E+02 0.920E+02 0.588E+01 0.467E+01 0.330E+01 -.144E-03 -.603E-04 -.819E-04
0.503E+02 -.748E+02 -.149E+03 -.554E+02 0.810E+02 0.149E+03 0.520E+01 -.633E+01 0.166E+00 0.138E-04 0.679E-04 -.919E-05
-.260E+02 0.755E+02 -.160E+03 0.285E+02 -.832E+02 0.160E+03 -.248E+01 0.773E+01 -.357E+00 -.342E-04 0.618E-04 0.174E-03
0.261E+02 -.333E+01 -.197E+03 -.302E+02 0.737E+00 0.203E+03 0.412E+01 0.267E+01 -.643E+01 0.763E-05 -.444E-06 0.179E-05
-.795E+02 -.496E+02 -.151E+03 0.862E+02 0.545E+02 0.151E+03 -.662E+01 -.500E+01 -.139E-01 0.578E-03 0.278E-03 0.224E-03
-.171E+02 -.183E+02 -.197E+03 0.209E+02 0.186E+02 0.205E+03 -.351E+01 -.318E+00 -.804E+01 -.206E-03 0.189E-04 0.400E-03
0.485E+02 -.679E+02 -.203E+03 -.513E+02 0.719E+02 0.210E+03 0.270E+01 -.389E+01 -.702E+01 -.100E-03 0.169E-04 0.726E-04
-----------------------------------------------------------------------------------------------
-.974E+02 -.778E+02 0.566E+02 -.142E-13 0.000E+00 0.341E-11 0.974E+02 0.778E+02 -.565E+02 0.115E-02 0.133E-04 -.650E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.043574 0.024567 0.042949
3.59852 1.21201 7.19910 -0.067822 -0.054600 0.025390
2.94200 0.86599 14.26885 0.036099 0.030021 -0.152806
0.93550 3.87752 3.50982 -0.016638 -0.011462 0.085270
0.86725 3.72603 10.84013 -0.197375 0.297440 -0.714315
3.38170 3.61775 5.35951 0.014985 0.013831 0.069614
3.33784 3.39023 12.57030 -0.113214 -0.183515 0.051851
1.21249 6.15458 8.95201 -0.042897 -0.158388 0.085992
3.65594 6.08705 7.18763 0.021250 0.024050 0.114993
3.07915 5.78921 14.36750 0.030504 0.077490 0.079760
1.06302 8.73520 3.43736 0.017980 -0.010057 0.088067
0.81718 8.54004 10.86348 0.197619 0.013854 -0.049724
3.46113 8.49872 5.35635 -0.001382 -0.048135 0.093276
3.31884 8.20197 12.62024 -0.025230 -0.038036 -0.045141
6.04509 1.69179 9.06343 0.064163 -0.088271 -0.231624
8.42924 0.96791 7.22369 0.072950 -0.003333 -0.006523
7.87990 1.22139 14.48132 0.103193 -0.008073 -0.035396
5.77098 3.59982 3.48316 0.014253 0.021941 0.070812
5.80366 4.14238 10.80307 -0.180141 0.904406 -0.346627
8.20936 3.39079 5.37960 0.034721 -0.000155 0.100132
8.12545 3.45199 12.56225 -0.124239 0.019825 -0.123235
6.11699 6.61877 9.02632 -0.053512 -0.072440 0.111651
8.49158 5.89577 7.15046 -0.009869 0.030630 0.089879
7.92669 6.44786 15.32495 -0.027174 0.079187 0.082149
5.84218 8.47711 3.46119 0.000538 0.011032 0.078752
5.70641 9.01642 10.85556 0.328862 -0.665750 0.467039
8.30775 8.28976 5.30811 0.003230 -0.013021 0.118112
8.13957 8.34750 12.78267 0.110708 0.082311 -0.071949
9.38702 3.80297 15.24996 -0.142629 -0.041721 -0.022227
5.24063 2.20737 15.29244 -0.022376 0.004358 -0.101811
5.81976 4.91223 16.85531 0.052506 -0.028265 -0.062454
0.65333 0.17188 2.42458 -0.010211 -0.011930 -0.031563
0.74994 0.30361 10.27605 -0.126859 0.034535 -0.131559
2.89341 2.36961 6.29161 -0.002592 0.040056 -0.019562
2.95544 1.81224 12.91872 0.057731 -0.007495 0.123049
1.46045 2.64167 2.52413 0.008720 0.008773 -0.040879
1.47769 2.71859 9.72552 -0.037248 -0.100799 -0.069828
4.03057 4.79419 6.27937 0.009536 -0.110047 -0.060133
3.41599 4.27612 13.93130 0.040984 -0.000021 0.032160
4.48867 3.03385 4.31613 0.055681 -0.022082 -0.048716
4.32554 3.67707 11.26406 -0.405660 -0.664530 1.156755
2.12600 4.26732 4.55778 -0.072426 0.019303 -0.052133
1.88865 3.95252 12.04109 -0.039273 -0.008102 -0.033118
2.56083 0.70821 8.35057 0.043025 -0.000205 -0.030307
1.45594 0.70787 14.91912 0.022223 0.063093 0.015814
0.09234 1.43359 7.87808 -0.023715 0.028577 -0.043975
8.73438 2.26810 15.43196 -0.015236 0.081879 -0.016075
0.45069 5.09392 2.57366 0.006247 -0.002763 -0.017570
0.64666 5.15975 10.10701 -0.245018 0.124266 -0.336950
2.96019 7.25541 6.28748 -0.024732 0.083539 -0.068508
3.61527 6.69993 13.12217 0.026194 -0.049538 -0.020596
1.57142 7.45479 2.50207 0.002582 -0.011486 -0.031914
1.35941 7.60751 9.65855 -0.017492 0.096628 0.095582
4.06550 9.69238 6.28906 0.018378 -0.062600 -0.041525
3.64197 9.19650 13.86881 -0.015096 0.092678 0.063692
4.59993 7.91068 4.35144 0.057841 0.008068 -0.043767
4.24174 8.50351 11.33393 0.325722 0.214937 -0.365856
2.23129 9.13437 4.50555 -0.068853 0.022122 -0.053184
1.77233 8.46839 12.18074 0.014068 -0.016447 -0.003488
2.65578 5.64968 8.40041 0.021232 0.020904 -0.051414
0.23574 6.28246 7.66394 0.011667 0.047488 -0.049230
9.00341 5.29179 15.90116 0.012622 -0.084828 -0.045046
5.39286 9.64919 2.45196 0.025922 -0.018811 -0.026455
5.56414 0.80571 10.34677 0.081200 -0.044476 0.251840
7.92117 1.92295 6.01240 -0.025036 0.062406 -0.025937
7.60094 1.97616 13.04685 -0.010587 -0.058250 0.037025
6.29447 2.33133 2.54012 -0.008750 -0.005216 -0.030790
6.37552 3.18754 9.61375 0.057454 -0.056666 0.201424
8.52188 4.35878 6.64657 -0.008581 -0.107988 -0.088943
8.93725 4.19390 13.73117 0.081664 0.070633 0.112622
9.45771 3.23266 4.35854 0.091990 -0.016498 -0.078321
9.17844 3.20512 11.41567 1.057046 -0.330579 -1.671861
6.93539 3.97313 4.56129 -0.069250 0.019912 -0.050958
6.84017 4.26543 12.04996 0.075087 -0.025202 0.080029
7.34988 0.97375 8.43341 -0.100288 0.029801 0.069069
6.46502 1.06419 15.31374 0.025587 -0.049557 -0.035651
4.90850 1.83569 7.92020 0.042931 0.016989 0.058080
3.79730 1.49412 15.52200 -0.021198 -0.055923 -0.003301
5.35614 4.78866 2.48025 0.012625 0.009467 -0.044319
5.68422 5.66589 10.26642 -0.213840 0.035622 -0.333969
8.00619 6.80270 5.89388 -0.016775 0.077790 -0.068969
8.04775 7.01605 13.76138 -0.011960 -0.082190 0.067428
6.33458 7.19421 2.52223 0.011603 0.004082 -0.028211
6.27448 8.11851 9.63065 -0.020140 0.123457 -0.050954
8.62408 9.22829 6.60010 0.004282 -0.071156 -0.057773
8.56487 9.54624 13.94444 -0.011653 0.093472 -0.014501
9.55504 8.15649 4.28762 0.092925 -0.005983 -0.072127
9.08290 8.09782 11.38952 -1.035748 0.294398 2.152324
7.03777 8.88650 4.49301 -0.084801 0.050355 -0.074526
6.70954 8.84475 12.16598 -0.040684 0.030558 0.005755
7.51958 6.08489 8.43223 -0.003365 -0.013495 -0.027257
6.46689 5.76054 15.58017 0.048355 -0.041023 0.076566
5.02470 6.66391 7.83341 -0.034084 0.016813 -0.081954
3.94281 5.90157 15.75059 0.033340 0.039743 -0.003083
5.36623 3.41522 16.34554 0.114348 0.101181 0.069697
5.25544 2.71101 13.71393 -0.060531 0.007309 0.043653
8.17998 7.66880 16.40195 -0.067860 0.028068 -0.062577
1.16860 3.60925 15.76324 0.060894 -0.047779 0.017009
1.56986 6.33950 14.64284 -0.222442 -0.035024 0.077594
7.06575 4.54943 17.91681 0.059891 0.021197 -0.054886
4.77328 5.64068 17.93887 -0.147646 -0.056842 -0.705357
0.96103 1.11568 2.52083 -0.000443 -0.002365 0.004648
1.90207 2.92574 1.70741 0.007113 -0.012013 0.017085
0.89076 5.98822 2.57460 -0.000136 -0.006944 0.009753
2.00258 7.70348 1.66802 0.001172 -0.010341 0.032827
5.72800 0.84158 2.53904 0.001700 -0.012178 -0.013054
6.67070 2.59686 1.68494 0.001527 -0.005923 0.021820
5.73064 5.71084 2.54542 0.006052 -0.005541 0.007057
6.72419 7.44694 1.66909 0.007947 -0.013727 0.028963
5.94923 2.26017 13.18574 0.088822 -0.007404 -0.077008
0.77042 0.15235 14.50279 -0.049644 -0.041504 -0.045663
7.54753 8.40925 16.35563 0.120749 -0.075869 0.031583
1.44676 2.66970 15.79222 0.016234 0.050853 0.004858
1.09305 5.99848 15.42624 0.039547 0.081230 -0.130121
7.82602 5.15455 17.90074 0.088772 -0.063888 -0.021333
5.17501 5.66583 18.80727 0.323963 -0.039026 0.757004
3.60585 6.35980 16.53502 -0.080833 0.110353 0.072128
-----------------------------------------------------------------------------------
total drift: 0.001753 -0.012616 0.053767
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4144783967 eV
energy without entropy= -846.5590155462 energy(sigma->0) = -846.46265745
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.629 0.980 0.497 2.106
4 0.627 0.982 0.504 2.113
5 0.625 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.607 0.933 0.478 2.018
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.997 0.511 2.139
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.627 0.997 0.526 2.151
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.944 0.470 2.032
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.521 2.132
20 0.617 0.981 0.520 2.118
21 0.636 1.033 0.559 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.933 0.458 2.008
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.503 2.086
27 0.617 0.981 0.519 2.116
28 0.598 0.883 0.424 1.905
29 0.622 0.953 0.472 2.047
30 0.623 0.969 0.491 2.082
31 0.610 0.918 0.448 1.975
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.238 2.967 0.006 4.210
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.009 0.006 4.252
40 1.235 2.990 0.006 4.230
41 1.234 2.981 0.005 4.220
42 1.234 2.991 0.005 4.230
43 1.239 3.004 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.993 0.006 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.982 0.007 4.230
56 1.235 2.990 0.006 4.231
57 1.232 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.953 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.241 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.020 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.953 0.006 4.199
77 1.231 3.006 0.005 4.241
78 1.242 2.973 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 0.004 4.197
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.944 0.005 4.182
87 1.229 3.008 0.004 4.242
88 1.238 2.950 0.005 4.194
89 1.233 2.993 0.005 4.232
90 1.229 2.983 0.004 4.217
91 1.231 3.009 0.005 4.245
92 1.239 2.970 0.006 4.215
93 1.230 3.008 0.005 4.243
94 1.240 2.989 0.010 4.239
95 1.227 3.000 0.004 4.231
96 1.246 2.979 0.011 4.236
97 1.244 2.949 0.011 4.204
98 1.246 2.957 0.011 4.214
99 1.243 2.964 0.010 4.217
100 1.246 2.944 0.011 4.201
101 1.248 2.952 0.012 4.212
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.153 0.006 0.000 0.159
116 0.159 0.006 0.000 0.166
117 0.151 0.006 0.000 0.158
--------------------------------------------------
tot 108.13 239.28 16.09 363.49
total amount of memory used by VASP MPI-rank0 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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): 1063.605
User time (sec): 848.252
System time (sec): 215.353
Elapsed time (sec): 1064.079
Maximum memory used (kb): 951776.
Average memory used (kb): N/A
Minor page faults: 339355
Major page faults: 0
Voluntary context switches: 25284