iterations/neb0_image07_iter29_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 05:11:01
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.64 35 1.64 78 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.61 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.350 0.538- 39 1.64 43 1.64 35 1.65 41 1.68
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.320 0.597 0.616- 39 1.62 99 1.63 51 1.64 94 1.65
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.841 0.539- 57 1.61 51 1.62 55 1.62 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 0.617- 66 1.65 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 68 1.63 74 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.810 0.655 0.653- 92 1.63 97 1.64 82 1.67 62 1.69
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.224 0.653- 95 1.61 78 1.62 96 1.65 76 1.69
31 0.591 0.506 0.718- 95 1.64 92 1.65 100 1.68 101 1.72
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.304 0.189 0.553- 3 1.64 7 1.65
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.357 0.442 0.596- 10 1.62 7 1.64
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.68
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.195 0.407 0.514- 5 1.61 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.64
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.377 0.689 0.562- 14 1.62 10 1.64
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 14 1.62 3 1.62
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.865 0.520- 14 1.63 12 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.925 0.541 0.678- 29 1.67 24 1.69
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.200 0.556- 21 1.64 17 1.65
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.102 0.652- 17 1.65 30 1.69
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.663- 30 1.62 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.829 0.717 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 0.886 0.979 0.594- 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 1.68
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.582 0.662- 24 1.63 31 1.65
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.403 0.616 0.677- 117 0.95 10 1.65
95 0.552 0.351 0.697- 30 1.61 31 1.64
96 0.542 0.272 0.585- 110 0.99 30 1.65
97 0.830 0.780 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.162 0.648 0.625- 114 0.98 10 1.63
100 0.713 0.466 0.766- 115 0.97 31 1.68
101 0.491 0.591 0.767- 116 0.95 31 1.72
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.614 0.229 0.561- 96 0.99
111 0.081 0.016 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.113 0.615 0.658- 99 0.98
115 0.794 0.523 0.768- 100 0.97
116 0.520 0.588 0.805- 101 0.95
117 0.373 0.662 0.710- 94 0.95
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
0.304108640 0.089152800 0.609199880
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.343323710 0.350179590 0.537743130
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.319901820 0.596936900 0.616024950
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341740100 0.841130040 0.538776210
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.811912070 0.122211840 0.617041240
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.834197200 0.353491390 0.536133070
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.809703990 0.655455920 0.652739520
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836802520 0.855571790 0.545253290
0.964385420 0.387996850 0.650786760
0.542398500 0.223605580 0.652624190
0.591429770 0.506448610 0.717822130
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303814150 0.189229060 0.552794250
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356581050 0.441640440 0.596393080
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194794950 0.407061280 0.514249790
0.262802610 0.072679470 0.356440280
0.151126850 0.072696460 0.637178950
0.009476160 0.147120430 0.336272340
0.896249830 0.231038520 0.658192230
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.377147610 0.689268960 0.562462380
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373623770 0.943702280 0.591668170
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.183092710 0.865371570 0.519636710
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.924579420 0.541200600 0.678375400
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782954420 0.200438720 0.555952880
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918226560 0.429238430 0.586059070
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702095680 0.436794290 0.514553830
0.754273190 0.099930330 0.359976310
0.665798820 0.101733550 0.651762990
0.503729170 0.188385610 0.338070050
0.395282510 0.148995970 0.662784820
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.829290550 0.717207810 0.586738530
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885586200 0.978638410 0.593597070
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689442050 0.907773830 0.519299560
0.771688900 0.624455430 0.359925960
0.661279220 0.582096190 0.661773680
0.515654500 0.683876040 0.334365410
0.403381860 0.615502370 0.676943200
0.551763130 0.350557040 0.696572130
0.542079720 0.272365370 0.585010290
0.830225980 0.779998450 0.698857550
0.120967160 0.365871000 0.672679770
0.161717440 0.648273560 0.624835780
0.713313640 0.466206890 0.765574770
0.491488630 0.590871030 0.766793760
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
0.613720590 0.229354340 0.561333260
0.081089910 0.015688100 0.618795680
0.769021880 0.858094120 0.695121060
0.147730310 0.268891170 0.673999760
0.112529860 0.615069850 0.658482770
0.794308550 0.523340850 0.768156500
0.520174080 0.587631260 0.805459020
0.373115370 0.661653270 0.710256760
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
0.30410864 0.08915280 0.60919988
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34332371 0.35017959 0.53774313
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31990182 0.59693690 0.61602495
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34174010 0.84113004 0.53877621
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81191207 0.12221184 0.61704124
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83419720 0.35349139 0.53613307
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.80970399 0.65545592 0.65273952
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83680252 0.85557179 0.54525329
0.96438542 0.38799685 0.65078676
0.54239850 0.22360558 0.65262419
0.59142977 0.50644861 0.71782213
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30381415 0.18922906 0.55279425
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35658105 0.44164044 0.59639308
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19479495 0.40706128 0.51424979
0.26280261 0.07267947 0.35644028
0.15112685 0.07269646 0.63717895
0.00947616 0.14712043 0.33627234
0.89624983 0.23103852 0.65819223
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37714761 0.68926896 0.56246238
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37362377 0.94370228 0.59166817
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18309271 0.86537157 0.51963671
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92457942 0.54120060 0.67837540
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78295442 0.20043872 0.55595288
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91822656 0.42923843 0.58605907
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70209568 0.43679429 0.51455383
0.75427319 0.09993033 0.35997631
0.66579882 0.10173355 0.65176299
0.50372917 0.18838561 0.33807005
0.39528251 0.14899597 0.66278482
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82929055 0.71720781 0.58673853
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88558620 0.97863841 0.59359707
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68944205 0.90777383 0.51929956
0.77168890 0.62445543 0.35992596
0.66127922 0.58209619 0.66177368
0.51565450 0.68387604 0.33436541
0.40338186 0.61550237 0.67694320
0.55176313 0.35055704 0.69657213
0.54207972 0.27236537 0.58501029
0.83022598 0.77999845 0.69885755
0.12096716 0.36587100 0.67267977
0.16171744 0.64827356 0.62483578
0.71331364 0.46620689 0.76557477
0.49148863 0.59087103 0.76679376
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
0.61372059 0.22935434 0.56133326
0.08108991 0.01568810 0.61879568
0.76902188 0.85809412 0.69512106
0.14773031 0.26889117 0.67399976
0.11252986 0.61506985 0.65848277
0.79430855 0.52334085 0.76815650
0.52017408 0.58763126 0.80545902
0.37311537 0.66165327 0.71025676
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96333190 0.86873341 14.27213984
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.34545609 3.41226198 12.59807397
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.11722570 5.81674417 14.43203540
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.33002489 8.19624027 12.62227664
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.91153102 1.19087128 14.45584472
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12868446 3.44453322 12.56035400
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.89001478 6.38697223 15.29217260
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15407153 8.33696530 12.77401960
9.39728014 3.78076547 15.24642396
5.28530455 2.17888433 15.28947068
5.76308094 4.93499732 16.81690716
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.96046230 1.84390851 12.95068679
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.47463986 4.30348577 13.97210623
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89814433 3.96653537 12.04767952
2.56083273 0.70821201 8.35056882
1.47262839 0.70837757 14.92762454
0.09233874 1.43358855 7.87808077
8.73334514 2.25131327 15.41991694
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.67504700 6.71645731 13.17718865
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64070957 9.19573700 13.86141255
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78411396 8.43245750 12.17388256
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.00939773 5.27363183 15.89276179
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62935841 1.95313903 13.02468617
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94749343 4.18263662 13.73000435
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84144498 4.25626334 12.05480247
7.34987933 0.97375311 8.43340980
6.48775676 0.99132427 15.26929477
4.90849823 1.83568967 7.92019695
3.85175927 1.45186441 15.52751067
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.08087249 6.98870241 13.74592252
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.62943532 9.53616583 13.90660220
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71814396 8.84563869 12.16598392
7.51958358 6.08489354 8.43223021
6.44371633 5.67213155 15.50382201
5.02470246 6.66390697 7.83340583
3.93068193 5.99765205 15.85920867
5.37655650 3.41593998 16.31906896
5.28219826 2.65401532 13.70543387
8.08998762 7.60055450 16.37261105
1.17874272 3.56516410 15.75932639
1.57582648 6.31698502 14.63845271
6.95075637 4.54286912 17.93564073
4.78922249 5.75763640 17.96419884
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
5.98028982 2.23490208 13.15073599
0.79016603 0.15286987 14.49694718
7.49359529 8.36154370 16.28507375
1.43953141 2.62016161 15.79025070
1.09652697 5.99343744 15.42672362
7.73999669 5.09960071 17.99612467
5.06874269 5.72606704 18.87003617
3.63575556 6.44736119 16.63966809
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4235899E+04 (-0.2386099E+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 = 46021.15330376
-Hartree energ DENC = -76130.67036276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91651506
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01191507
eigenvalues EBANDS = -1927.54869920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.89875820 eV
energy without entropy = 4235.91067327 energy(sigma->0) = 4235.90272989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4661371E+04 (-0.4564218E+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 = 46021.15330376
-Hartree energ DENC = -76130.67036276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91651506
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01563980
eigenvalues EBANDS = -6588.94757490
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.47256263 eV
energy without entropy = -425.48820243 energy(sigma->0) = -425.47777590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5169486E+03 (-0.5146801E+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 = 46021.15330376
-Hartree energ DENC = -76130.67036276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91651506
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01805131
eigenvalues EBANDS = -7105.89860005
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.42117627 eV
energy without entropy = -942.43922758 energy(sigma->0) = -942.42719337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1241157E+02 (-0.1236496E+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 = 46021.15330376
-Hartree energ DENC = -76130.67036276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91651506
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01847557
eigenvalues EBANDS = -7118.31059210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.83274406 eV
energy without entropy = -954.85121963 energy(sigma->0) = -954.83890258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4030324E+00 (-0.4025065E+00)
number of electron 560.0000420 magnetization
augmentation part 51.9085668 magnetization
Broyden mixing:
rms(total) = 0.81097E+01 rms(broyden)= 0.81041E+01
rms(prec ) = 0.84224E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46021.15330376
-Hartree energ DENC = -76130.67036276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91651506
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01826053
eigenvalues EBANDS = -7118.71340942
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.23577642 eV
energy without entropy = -955.25403695 energy(sigma->0) = -955.24186326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081567E+03 (-0.4711133E+02)
number of electron 560.0000356 magnetization
augmentation part 42.2612720 magnetization
Broyden mixing:
rms(total) = 0.37526E+01 rms(broyden)= 0.37503E+01
rms(prec ) = 0.37857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
1.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46021.15330376
-Hartree energ DENC = -77446.86685816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.77490107
PAW double counting = 45806.80523187 -45410.16605632
entropy T*S EENTRO = 0.01163224
eigenvalues EBANDS = -5754.50841091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07908547 eV
energy without entropy = -847.09071770 energy(sigma->0) = -847.08296288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4635050E+00 (-0.1457602E+01)
number of electron 560.0000354 magnetization
augmentation part 41.5757169 magnetization
Broyden mixing:
rms(total) = 0.14580E+01 rms(broyden)= 0.14578E+01
rms(prec ) = 0.14865E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
1.2754 1.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46021.15330376
-Hartree energ DENC = -77662.32446779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.85712829
PAW double counting = 65305.29686283 -64908.33320453
entropy T*S EENTRO = 0.01159732
eigenvalues EBANDS = -5549.99397135
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61558049 eV
energy without entropy = -846.62717781 energy(sigma->0) = -846.61944626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3578124E+00 (-0.9495937E-01)
number of electron 560.0000355 magnetization
augmentation part 41.7894830 magnetization
Broyden mixing:
rms(total) = 0.59784E+00 rms(broyden)= 0.59782E+00
rms(prec ) = 0.61590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
1.0849 1.0849 2.5061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46021.15330376
-Hartree energ DENC = -77766.95638557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.77699376
PAW double counting = 75178.06024845 -74781.14426012
entropy T*S EENTRO = 0.01160517
eigenvalues EBANDS = -5448.87644449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25776805 eV
energy without entropy = -846.26937322 energy(sigma->0) = -846.26163644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7289266E-01 (-0.4271793E-01)
number of electron 560.0000354 magnetization
augmentation part 41.7154446 magnetization
Broyden mixing:
rms(total) = 0.86956E-01 rms(broyden)= 0.86913E-01
rms(prec ) = 0.99947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5027
2.5171 1.0377 1.0377 1.4185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46021.15330376
-Hartree energ DENC = -77902.83848423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.72352727
PAW double counting = 83043.71845308 -82647.37064137
entropy T*S EENTRO = 0.01160933
eigenvalues EBANDS = -5318.29981421
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18487539 eV
energy without entropy = -846.19648471 energy(sigma->0) = -846.18874516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5414999E-02 (-0.6862172E-02)
number of electron 560.0000354 magnetization
augmentation part 41.6722216 magnetization
Broyden mixing:
rms(total) = 0.57305E-01 rms(broyden)= 0.57275E-01
rms(prec ) = 0.68366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
2.5567 1.6906 1.0262 1.0262 0.6852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46021.15330376
-Hartree energ DENC = -77931.12253404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28321714
PAW double counting = 82563.57142889 -82167.18501989
entropy T*S EENTRO = 0.01161012
eigenvalues EBANDS = -5290.60863737
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17946039 eV
energy without entropy = -846.19107051 energy(sigma->0) = -846.18333043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6541312E-02 (-0.6686229E-03)
number of electron 560.0000354 magnetization
augmentation part 41.6854911 magnetization
Broyden mixing:
rms(total) = 0.31717E-01 rms(broyden)= 0.31713E-01
rms(prec ) = 0.43794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4881
2.4770 2.3344 1.0275 1.0275 1.0311 1.0311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46021.15330376
-Hartree energ DENC = -77946.22348560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41384781
PAW double counting = 82353.63709986 -81957.16187501
entropy T*S EENTRO = 0.01162353
eigenvalues EBANDS = -5275.72060441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17291908 eV
energy without entropy = -846.18454261 energy(sigma->0) = -846.17679359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.6130814E-02 (-0.7725049E-03)
number of electron 560.0000354 magnetization
augmentation part 41.6863607 magnetization
Broyden mixing:
rms(total) = 0.12673E-01 rms(broyden)= 0.12660E-01
rms(prec ) = 0.23996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
2.9570 2.5107 1.1548 1.1548 0.9098 0.9447 0.9447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46021.15330376
-Hartree energ DENC = -77969.64162178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57033392
PAW double counting = 82021.68808146 -81625.13947477
entropy T*S EENTRO = 0.01167563
eigenvalues EBANDS = -5252.52625747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16678826 eV
energy without entropy = -846.17846390 energy(sigma->0) = -846.17068014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.2300264E-03 (-0.5272632E-03)
number of electron 560.0000354 magnetization
augmentation part 41.6920137 magnetization
Broyden mixing:
rms(total) = 0.14869E-01 rms(broyden)= 0.14862E-01
rms(prec ) = 0.20057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5179
3.1768 2.5363 1.1778 1.1778 1.1568 1.1568 0.8803 0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46021.15330376
-Hartree energ DENC = -77987.33985611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65714534
PAW double counting = 81945.11142102 -81548.51450601
entropy T*S EENTRO = 0.01174970
eigenvalues EBANDS = -5234.96298693
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16655824 eV
energy without entropy = -846.17830794 energy(sigma->0) = -846.17047481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3215891E-02 (-0.3470437E-03)
number of electron 560.0000354 magnetization
augmentation part 41.6894170 magnetization
Broyden mixing:
rms(total) = 0.10217E-01 rms(broyden)= 0.10207E-01
rms(prec ) = 0.13603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6491
3.6872 2.4498 2.4498 1.1468 1.1468 0.9469 0.9916 1.0116 1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46021.15330376
-Hartree energ DENC = -77998.73422253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69916201
PAW double counting = 81997.42961639 -81600.83493497
entropy T*S EENTRO = 0.01179062
eigenvalues EBANDS = -5223.61166040
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16977413 eV
energy without entropy = -846.18156475 energy(sigma->0) = -846.17370434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.5360681E-02 (-0.1526004E-03)
number of electron 560.0000354 magnetization
augmentation part 41.6885496 magnetization
Broyden mixing:
rms(total) = 0.43046E-02 rms(broyden)= 0.42979E-02
rms(prec ) = 0.59109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7704
5.2676 2.7955 2.4766 1.0945 1.0945 1.1121 1.1121 0.9116 0.9200 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46021.15330376
-Hartree energ DENC = -78011.05846657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73166497
PAW double counting = 82109.91175018 -81713.32260365
entropy T*S EENTRO = 0.01188051
eigenvalues EBANDS = -5211.31983499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17513481 eV
energy without entropy = -846.18701532 energy(sigma->0) = -846.17909498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2342769E-02 (-0.6265196E-04)
number of electron 560.0000354 magnetization
augmentation part 41.6859371 magnetization
Broyden mixing:
rms(total) = 0.39971E-02 rms(broyden)= 0.39951E-02
rms(prec ) = 0.46233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6991
5.5391 2.7720 2.4742 1.0043 1.0043 1.1015 1.1015 0.8960 0.8960 0.9507
0.9507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46021.15330376
-Hartree energ DENC = -78015.88616044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74358437
PAW double counting = 82110.48667864 -81713.90333128
entropy T*S EENTRO = 0.01191912
eigenvalues EBANDS = -5206.50064274
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17747758 eV
energy without entropy = -846.18939670 energy(sigma->0) = -846.18145062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.9048789E-03 (-0.1516990E-04)
number of electron 560.0000354 magnetization
augmentation part 41.6867013 magnetization
Broyden mixing:
rms(total) = 0.25331E-02 rms(broyden)= 0.25323E-02
rms(prec ) = 0.30786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7511
5.8405 2.7502 2.4621 1.4605 1.4605 1.1074 1.1074 0.9749 0.9749 0.8950
0.9899 0.9899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46021.15330376
-Hartree energ DENC = -78016.48533362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73746916
PAW double counting = 82098.34237388 -81701.75735791
entropy T*S EENTRO = 0.01191943
eigenvalues EBANDS = -5205.89792815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17838246 eV
energy without entropy = -846.19030189 energy(sigma->0) = -846.18235560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2787
total energy-change (2. order) :-0.1077426E-02 (-0.4908244E-05)
number of electron 560.0000354 magnetization
augmentation part 41.6868385 magnetization
Broyden mixing:
rms(total) = 0.11287E-02 rms(broyden)= 0.11280E-02
rms(prec ) = 0.15944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8730
7.1508 3.2005 2.5200 2.3461 0.9517 0.9517 1.1759 1.1759 0.8525 1.0286
1.0286 0.9835 0.9835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46021.15330376
-Hartree energ DENC = -78017.10963808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73368804
PAW double counting = 82087.47324260 -81690.88976158
entropy T*S EENTRO = 0.01192189
eigenvalues EBANDS = -5205.26938750
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17945989 eV
energy without entropy = -846.19138177 energy(sigma->0) = -846.18343385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) :-0.7257636E-03 (-0.3558313E-05)
number of electron 560.0000354 magnetization
augmentation part 41.6869617 magnetization
Broyden mixing:
rms(total) = 0.99939E-03 rms(broyden)= 0.99903E-03
rms(prec ) = 0.11506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8548
7.3185 3.2074 2.4839 2.4156 1.2828 1.2828 0.9828 0.9828 1.0646 1.0646
1.0856 0.9400 0.9278 0.9278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46021.15330376
-Hartree energ DENC = -78017.73902983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72969023
PAW double counting = 82083.18152782 -81686.59936046
entropy T*S EENTRO = 0.01192974
eigenvalues EBANDS = -5204.63541791
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18018565 eV
energy without entropy = -846.19211539 energy(sigma->0) = -846.18416223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.1210085E-03 (-0.2803649E-05)
number of electron 560.0000354 magnetization
augmentation part 41.6869166 magnetization
Broyden mixing:
rms(total) = 0.71595E-03 rms(broyden)= 0.71497E-03
rms(prec ) = 0.82176E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7986
7.4272 3.2789 2.5594 2.4302 1.0402 1.0402 1.1932 1.1932 1.0751 1.0751
0.9506 0.9270 0.9270 0.9307 0.9307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46021.15330376
-Hartree energ DENC = -78017.76786250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73067926
PAW double counting = 82082.74143224 -81686.15864026
entropy T*S EENTRO = 0.01193451
eigenvalues EBANDS = -5204.60832466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18030666 eV
energy without entropy = -846.19224117 energy(sigma->0) = -846.18428483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6197899E-04 (-0.4128891E-06)
number of electron 560.0000354 magnetization
augmentation part 41.6869993 magnetization
Broyden mixing:
rms(total) = 0.41847E-03 rms(broyden)= 0.41835E-03
rms(prec ) = 0.51060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8806
7.7804 3.7430 2.7227 2.4512 1.6205 1.6205 1.1108 1.1108 0.9784 0.9784
1.1156 1.1156 0.8636 0.9689 0.9549 0.9549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46021.15330376
-Hartree energ DENC = -78017.76222132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73019237
PAW double counting = 82082.06644414 -81685.48321703
entropy T*S EENTRO = 0.01193369
eigenvalues EBANDS = -5204.61397525
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18036864 eV
energy without entropy = -846.19230233 energy(sigma->0) = -846.18434653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.7739901E-04 (-0.6146698E-06)
number of electron 560.0000354 magnetization
augmentation part 41.6869786 magnetization
Broyden mixing:
rms(total) = 0.28938E-03 rms(broyden)= 0.28908E-03
rms(prec ) = 0.32597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8817
8.1285 4.3283 2.8512 2.4848 1.5305 1.5305 1.0060 1.0060 0.9761 0.9761
1.2221 1.2221 1.0280 1.0280 0.8911 0.8900 0.8900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46021.15330376
-Hartree energ DENC = -78017.78976207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73107005
PAW double counting = 82082.27955213 -81685.69563519
entropy T*S EENTRO = 0.01193565
eigenvalues EBANDS = -5204.58808136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18044604 eV
energy without entropy = -846.19238168 energy(sigma->0) = -846.18442459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1063669E-04 (-0.3480282E-06)
number of electron 560.0000354 magnetization
augmentation part 41.6869347 magnetization
Broyden mixing:
rms(total) = 0.29403E-03 rms(broyden)= 0.29387E-03
rms(prec ) = 0.31773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8477
8.1924 4.4763 2.8474 2.5015 1.6103 1.4220 1.4220 1.1024 1.1024 0.9762
0.9762 1.0609 1.0609 1.0897 0.9643 0.8859 0.8859 0.6813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46021.15330376
-Hartree energ DENC = -78017.79721291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73153064
PAW double counting = 82082.38705628 -81685.80307323
entropy T*S EENTRO = 0.01193622
eigenvalues EBANDS = -5204.58116842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18045667 eV
energy without entropy = -846.19239289 energy(sigma->0) = -846.18443541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2920642E-05 (-0.1218375E-06)
number of electron 560.0000354 magnetization
augmentation part 41.6869347 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46021.15330376
-Hartree energ DENC = -78017.79588409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73159739
PAW double counting = 82082.72803607 -81686.14407399
entropy T*S EENTRO = 0.01193600
eigenvalues EBANDS = -5204.58254573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18045959 eV
energy without entropy = -846.19239560 energy(sigma->0) = -846.18443826
--------------------------------------------------------------------------------------------------------
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 -90.1793 2 -90.2290 3 -90.0184 4 -89.9952 5 -89.9251
6 -90.2077 7 -90.2250 8 -90.0793 9 -90.1778 10 -89.8839
11 -89.9738 12 -90.2649 13 -90.1974 14 -90.0290 15 -90.3222
16 -90.2083 17 -90.9402 18 -90.0091 19 -90.2080 20 -90.1775
21 -90.2133 22 -90.1194 23 -90.1092 24 -90.4317 25 -89.9928
26 -90.4068 27 -90.1754 28 -91.0612 29 -90.5664 30 -90.3953
31 -90.2541 32 -75.5110 33 -76.1544 34 -76.1088 35 -75.7982
36 -76.5248 37 -75.9648 38 -76.1048 39 -75.7011 40 -76.0761
41 -76.0609 42 -76.0827 43 -75.5014 44 -76.0932 45 -76.0854
46 -76.0996 47 -76.4362 48 -75.5371 49 -75.8651 50 -76.0652
51 -75.8641 52 -76.5076 53 -76.0794 54 -76.1186 55 -76.0100
56 -76.0672 57 -76.1572 58 -76.0659 59 -76.1719 60 -76.0297
61 -75.9948 62 -76.2392 63 -75.5412 64 -76.3405 65 -76.0933
66 -76.6559 67 -76.5717 68 -76.2693 69 -76.0723 70 -76.3405
71 -76.0855 72 -76.1631 73 -76.0675 74 -76.3313 75 -76.1646
76 -76.4346 77 -76.1908 78 -76.0316 79 -75.5668 80 -75.9583
81 -76.0563 82 -76.2953 83 -76.5682 84 -76.0922 85 -76.1139
86 -76.7036 87 -76.0668 88 -76.3493 89 -76.0535 90 -76.2623
91 -76.0816 92 -76.0101 93 -76.0998 94 -76.3057 95 -76.1513
96 -76.1627 97 -76.0247 98 -76.1368 99 -75.7900 100 -75.2043
101 -75.7012 102 -38.9989 103 -40.7500 104 -39.0381 105 -40.7248
106 -39.0106 107 -40.7861 108 -39.0441 109 -40.7858 110 -40.1312
111 -40.0679 112 -40.3321 113 -39.9862 114 -39.8656 115 -39.6541
116 -40.2234 117 -40.5179
E-fermi : -1.7393 XC(G=0): -6.1316 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7568 2.00000
3 -21.5927 2.00000
4 -21.5353 2.00000
5 -21.4648 2.00000
6 -21.4194 2.00000
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205 -4.1890 2.00000
206 -4.1792 2.00000
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215 -3.9194 2.00000
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255 -3.0449 2.00000
256 -3.0380 2.00000
257 -3.0289 2.00000
258 -3.0181 2.00000
259 -3.0076 2.00000
260 -2.9690 2.00000
261 -2.9438 2.00000
262 -2.9356 2.00000
263 -2.8961 2.00000
264 -2.8790 2.00000
265 -2.8226 2.00000
266 -2.7899 2.00000
267 -2.7887 2.00000
268 -2.7573 2.00000
269 -2.7431 2.00000
270 -2.7059 2.00000
271 -2.6884 2.00000
272 -2.6660 2.00000
273 -2.6277 2.00000
274 -2.5949 2.00000
275 -2.5673 2.00000
276 -2.5333 2.00000
277 -2.5034 2.00000
278 -2.4669 2.00000
279 -2.2695 2.00115
280 -1.9083 2.00134
281 2.7129 -0.00000
282 3.0707 -0.00000
283 3.6684 0.00000
284 4.0946 0.00000
285 4.3390 0.00000
286 4.3634 0.00000
287 4.5115 0.00000
288 4.6654 0.00000
289 4.6770 0.00000
290 4.8785 0.00000
291 4.9723 0.00000
292 5.0605 0.00000
293 5.0825 0.00000
294 5.2333 0.00000
295 5.2594 0.00000
296 5.3544 0.00000
297 5.3990 0.00000
298 5.4000 0.00000
299 5.5404 0.00000
300 5.5619 0.00000
301 5.6134 0.00000
302 5.7205 0.00000
303 5.7903 0.00000
304 5.8537 0.00000
305 5.8795 0.00000
306 5.9410 0.00000
307 6.0340 0.00000
308 6.1147 0.00000
309 6.1534 0.00000
310 6.2050 0.00000
311 6.2129 0.00000
312 6.2597 0.00000
313 6.3301 0.00000
314 6.3641 0.00000
315 6.3723 0.00000
316 6.4401 0.00000
317 6.4508 0.00000
318 6.4908 0.00000
319 6.5312 0.00000
320 6.5355 0.00000
321 6.5877 0.00000
322 6.6130 0.00000
323 6.6196 0.00000
324 6.6682 0.00000
325 6.7102 0.00000
326 6.7323 0.00000
327 6.7648 0.00000
328 6.7994 0.00000
329 6.8234 0.00000
330 6.8454 0.00000
331 6.8903 0.00000
332 6.9031 0.00000
333 6.9523 0.00000
334 6.9651 0.00000
335 7.0000 0.00000
336 7.0314 0.00000
337 7.0889 0.00000
338 7.1011 0.00000
339 7.1524 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1174 2.00000
2 -21.6894 2.00000
3 -21.6468 2.00000
4 -21.5827 2.00000
5 -21.5146 2.00000
6 -21.4354 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.195 26.785 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.785 37.382 -0.003 -0.002 -0.002 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.984 -0.000 0.000
-0.001 -0.002 -0.000 4.281 -0.000 -0.000 7.983 -0.000
-0.001 -0.002 0.000 -0.000 4.281 0.000 -0.000 7.984
-0.004 -0.005 7.984 -0.000 0.000 14.899 -0.001 0.000
-0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.899 -0.001
-0.002 -0.003 0.000 -0.000 7.984 0.000 -0.001 14.899
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.008 0.073 -0.081 -0.005 -0.032
-7.077 3.881 -0.117 -0.004 -0.041 0.047 0.003 0.018
0.199 -0.117 5.978 0.058 -0.117 -1.967 -0.015 0.045
0.008 -0.004 0.058 6.439 0.020 -0.015 -2.146 -0.009
0.073 -0.041 -0.117 0.020 5.973 0.045 -0.009 -1.964
-0.081 0.047 -1.967 -0.015 0.045 0.667 0.005 -0.017
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-0.032 0.018 0.045 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57464.61612 57454.54430-68898.19578 -10.96613 321.26782 -152.14990
Hartree 67561.61570 67215.57259-56759.38787 18.43959 311.60404 -44.24029
E(xc) -2610.81401 -2609.07628 -2610.43618 0.76193 -0.12807 -0.32383
Local ************************117772.11150 16.49271 -635.57885 153.22156
n-local -805.22361 -796.64649 -781.27998 -9.00954 -0.91621 -4.23518
augment 337.36177 331.55020 328.81568 -0.33055 0.29011 3.07177
Kinetic 10559.06564 10466.49214 10421.81090 -6.97481 3.39848 45.91370
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.8016651 -27.1115095 -42.9645452 8.4131955 -0.0626745 1.2578353
in kB -12.8215004 -19.5268380 -30.9448543 6.0595337 -0.0451408 0.9059454
external PRESSURE = -21.0977309 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.142E+03 -.128E+03 -.854E+03 -.170E+03 0.143E+03 0.835E+03 0.270E+02 -.146E+02 0.172E+02 0.652E-04 -.690E-03 0.233E-03
-.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.881E-04 0.187E-03 0.544E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.141E-03 -.198E-03 0.180E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.109E-03 0.228E-03 0.128E-03
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.136E-03 0.396E-04 0.185E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.821E-04 0.166E-03 0.997E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.997E-05 -.181E-03 0.167E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.777E-04 0.198E-03 0.193E-03
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.400E-05 0.366E-04 0.198E-03
-.301E+02 0.395E+02 -.275E+02 0.354E+02 -.427E+02 0.231E+02 -.540E+01 0.321E+01 0.456E+01 0.643E-04 -.238E-04 0.550E-04
0.454E+02 0.538E+02 -.951E+02 -.511E+02 -.583E+02 0.918E+02 0.574E+01 0.458E+01 0.335E+01 -.280E-04 0.109E-03 0.632E-04
0.475E+02 -.771E+02 -.145E+03 -.525E+02 0.838E+02 0.145E+03 0.501E+01 -.662E+01 0.517E+00 -.680E-05 0.277E-04 0.290E-04
-.249E+02 0.749E+02 -.161E+03 0.272E+02 -.827E+02 0.161E+03 -.233E+01 0.775E+01 -.368E+00 -.798E-04 -.222E-05 0.161E-03
0.271E+02 -.387E+01 -.197E+03 -.313E+02 0.139E+01 0.204E+03 0.417E+01 0.255E+01 -.648E+01 -.827E-04 -.697E-04 0.160E-03
-.834E+02 -.454E+02 -.154E+03 0.904E+02 0.501E+02 0.154E+03 -.693E+01 -.465E+01 -.682E+00 0.130E-03 -.443E-04 0.218E-04
-.801E+01 -.125E+02 -.198E+03 0.112E+02 0.121E+02 0.208E+03 -.246E+01 0.170E+00 -.871E+01 0.376E-04 -.122E-03 -.515E-04
0.494E+02 -.697E+02 -.204E+03 -.525E+02 0.745E+02 0.213E+03 0.257E+01 -.423E+01 -.771E+01 0.277E-04 -.892E-04 0.186E-04
-----------------------------------------------------------------------------------------------
-.944E+02 -.815E+02 0.444E+02 0.817E-12 -.284E-12 -.824E-12 0.944E+02 0.815E+02 -.444E+02 0.218E-02 -.509E-02 0.428E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 0.000385 0.101306 0.182649
3.59852 1.21201 7.19910 -0.071298 -0.055953 0.034927
2.96333 0.86873 14.27214 -0.004711 0.112123 0.064779
0.93550 3.87752 3.50982 -0.002327 -0.037138 0.070278
0.86725 3.72603 10.84013 0.156108 0.448905 -0.199796
3.38170 3.61775 5.35951 -0.005287 0.015576 0.014438
3.34546 3.41226 12.59807 -0.167277 -0.026888 -0.073006
1.21249 6.15458 8.95201 -0.096998 -0.204189 0.296976
3.65594 6.08705 7.18763 -0.022012 0.007075 0.139982
3.11723 5.81674 14.43204 0.072997 0.118402 -0.156065
1.06302 8.73520 3.43736 0.002245 -0.000943 0.064944
0.81718 8.54004 10.86348 0.306714 -0.145650 0.038923
3.46113 8.49872 5.35635 -0.012948 -0.035399 0.013271
3.33002 8.19624 12.62228 0.007192 -0.201085 0.202610
6.04509 1.69179 9.06343 0.026452 -0.036529 -0.112286
8.42924 0.96791 7.22369 0.072745 -0.022061 -0.002463
7.91153 1.19087 14.45584 -0.020701 0.097172 0.033650
5.77098 3.59982 3.48316 0.047741 -0.012883 0.091779
5.80366 4.14238 10.80307 -0.221763 0.814491 -0.116116
8.20936 3.39079 5.37960 0.029760 0.033403 0.014737
8.12868 3.44453 12.56035 -0.048763 -0.005644 0.084290
6.11699 6.61877 9.02632 -0.063199 -0.063279 0.198820
8.49158 5.89577 7.15046 0.050517 0.032174 0.112164
7.89001 6.38697 15.29217 0.511667 0.149514 -0.005973
5.84218 8.47711 3.46119 0.041203 0.002236 0.099709
5.70641 9.01642 10.85556 0.415505 -0.661226 0.665471
8.30775 8.28976 5.30811 0.000039 0.010267 -0.004337
8.15407 8.33697 12.77402 -0.008814 -0.118427 0.141394
9.39728 3.78077 15.24642 -0.125735 0.052265 0.053665
5.28530 2.17888 15.28947 -0.072223 -0.157793 -0.194095
5.76308 4.93500 16.81691 -0.001020 0.158806 1.452889
0.65333 0.17188 2.42458 -0.010930 -0.007864 -0.017641
0.74994 0.30361 10.27605 -0.115457 0.009702 -0.100090
2.89341 2.36961 6.29161 0.000579 0.032740 -0.012466
2.96046 1.84391 12.95069 0.010778 -0.133675 0.132562
1.46045 2.64167 2.52413 0.009207 0.027985 -0.026180
1.47769 2.71859 9.72552 -0.031155 -0.170761 -0.129731
4.03057 4.79419 6.27937 0.019745 -0.097510 -0.052553
3.47464 4.30349 13.97211 -0.050565 0.072221 -0.042065
4.48867 3.03385 4.31613 0.044922 -0.019686 -0.038425
4.32554 3.67707 11.26406 -0.407811 -0.618266 1.362652
2.12600 4.26732 4.55778 -0.058480 0.022284 -0.028853
1.89814 3.96654 12.04768 -0.095038 0.016448 -0.136530
2.56083 0.70821 8.35057 0.049012 -0.007524 -0.063532
1.47263 0.70838 14.92762 0.060643 -0.012333 -0.049632
0.09234 1.43359 7.87808 -0.053026 0.018387 -0.076791
8.73335 2.25131 15.41992 -0.029222 -0.003359 -0.019121
0.45069 5.09392 2.57366 -0.007447 0.002064 -0.010982
0.64666 5.15975 10.10701 -0.241575 0.157594 -0.443659
2.96019 7.25541 6.28748 -0.016663 0.072473 -0.055894
3.67505 6.71646 13.17719 -0.138028 -0.077487 0.077982
1.57142 7.45479 2.50207 0.006132 -0.016789 -0.022323
1.35941 7.60751 9.65855 -0.030255 0.097757 -0.016276
4.06550 9.69238 6.28906 0.021596 -0.054120 -0.026447
3.64071 9.19574 13.86141 -0.002820 0.167325 0.049232
4.59993 7.91068 4.35144 0.036632 0.002269 -0.023224
4.24174 8.50351 11.33393 0.458173 0.197994 -0.522554
2.23129 9.13437 4.50555 -0.043924 0.023303 -0.023030
1.78411 8.43246 12.17388 -0.163307 0.037466 -0.090567
2.65578 5.64968 8.40041 0.072481 0.025313 -0.111004
0.23574 6.28246 7.66394 -0.032193 0.058523 -0.114392
9.00940 5.27363 15.89276 -0.177661 -0.185361 -0.058001
5.39286 9.64919 2.45196 0.007602 -0.012402 -0.027350
5.56414 0.80571 10.34677 0.088930 -0.048631 0.204018
7.92117 1.92295 6.01240 -0.028399 0.046092 -0.006650
7.62936 1.95314 13.02469 -0.050026 -0.019191 0.045243
6.29447 2.33133 2.54012 -0.012497 0.010944 -0.022842
6.37552 3.18754 9.61375 0.075093 -0.082769 0.129501
8.52188 4.35878 6.64657 -0.009187 -0.112355 -0.082600
8.94749 4.18264 13.73000 -0.012307 0.006919 -0.004738
9.45771 3.23266 4.35854 0.078844 -0.024446 -0.047985
9.17844 3.20512 11.41567 1.251742 -0.312959 -1.906306
6.93539 3.97313 4.56129 -0.070287 0.017368 -0.034547
6.84144 4.25626 12.05480 -0.050914 0.018621 -0.034173
7.34988 0.97375 8.43341 -0.066961 0.018692 0.028874
6.48776 0.99132 15.26929 0.080245 0.269575 0.133821
4.90850 1.83569 7.92020 0.042005 0.006092 0.032321
3.85176 1.45186 15.52751 -0.226530 -0.022277 0.011872
5.35614 4.78866 2.48025 -0.008330 0.012500 -0.049387
5.68422 5.66589 10.26642 -0.173326 0.082240 -0.373314
8.00619 6.80270 5.89388 -0.032090 0.058630 -0.044580
8.08087 6.98870 13.74592 -0.213842 0.120162 -0.116561
6.33458 7.19421 2.52223 0.007272 0.003021 -0.024726
6.27448 8.11851 9.63065 -0.010027 0.093946 -0.106651
8.62408 9.22829 6.60010 0.009320 -0.052333 -0.031283
8.62944 9.53617 13.90660 -0.173636 0.027652 0.077425
9.55504 8.15649 4.28762 0.083966 -0.021920 -0.034249
9.08290 8.09782 11.38952 -0.791564 0.252122 1.829846
7.03777 8.88650 4.49301 -0.085235 0.046609 -0.053147
6.71814 8.84564 12.16598 -0.053454 -0.012443 -0.020208
7.51958 6.08489 8.43223 -0.002147 -0.013721 -0.055983
6.44372 5.67213 15.50382 0.023286 0.195177 -0.160665
5.02470 6.66391 7.83341 -0.024552 0.017841 -0.094515
3.93068 5.99765 15.85921 0.416982 -1.012019 -1.948947
5.37656 3.41594 16.31907 -0.213368 -0.217720 -0.048993
5.28220 2.65402 13.70543 0.026173 0.225970 -0.097729
8.08999 7.60055 16.37261 0.052229 0.179694 0.162823
1.17874 3.56516 15.75933 -0.005148 0.076868 0.000242
1.57583 6.31699 14.63845 0.045038 -0.048936 0.093141
6.95076 4.54287 17.93564 0.336961 -0.135298 -0.228969
4.78922 5.75764 17.96420 -0.448188 -0.171630 -1.733618
0.96103 1.11568 2.52083 0.002010 -0.016809 -0.004500
1.90207 2.92574 1.70741 0.006544 -0.015935 0.010083
0.89076 5.98822 2.57460 0.007186 0.002336 0.001754
2.00258 7.70348 1.66802 -0.001285 -0.010356 0.026891
5.72800 0.84158 2.53904 0.005254 -0.012175 -0.019481
6.67070 2.59686 1.68494 0.003852 -0.011149 0.012009
5.73064 5.71084 2.54542 0.014508 0.013276 0.001106
6.72419 7.44694 1.66909 0.009215 -0.016551 0.021049
5.98029 2.23490 13.15074 -0.072130 0.007687 0.134623
0.79017 0.15287 14.49695 0.074929 0.056232 0.032056
7.49360 8.36154 16.28507 -0.015987 0.068561 0.045835
1.43953 2.62016 15.79025 -0.016358 0.021787 -0.015314
1.09653 5.99344 15.42672 -0.058999 0.066128 -0.070112
7.74000 5.09960 17.99612 0.098551 0.067355 -0.061722
5.06874 5.72607 18.87004 0.731188 -0.303686 0.932717
3.63576 6.44736 16.63967 -0.532689 0.611873 1.075920
-----------------------------------------------------------------------------------
total drift: 0.008446 0.002898 0.056047
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1804595932 eV
energy without entropy= -846.1923955964 energy(sigma->0) = -846.18443826
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.629 0.980 0.497 2.106
4 0.627 0.982 0.503 2.113
5 0.622 0.991 0.525 2.137
6 0.619 0.975 0.509 2.103
7 0.604 0.920 0.465 1.989
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.975 0.491 2.092
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.627 1.000 0.529 2.157
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.944 0.468 2.030
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.035 0.561 2.233
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.937 0.462 2.017
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.598 0.886 0.427 1.911
29 0.622 0.952 0.470 2.043
30 0.621 0.961 0.485 2.067
31 0.602 0.899 0.438 1.940
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.977 0.006 4.219
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 2.993 0.006 4.236
40 1.235 2.990 0.006 4.230
41 1.235 2.974 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.236 3.001 0.006 4.243
44 1.235 2.991 0.006 4.232
45 1.239 2.968 0.010 4.216
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.986 0.006 4.230
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.946 0.006 4.193
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.242 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.262
73 1.232 2.996 0.005 4.233
74 1.237 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.241 2.944 0.006 4.191
77 1.231 3.005 0.005 4.241
78 1.242 2.974 0.007 4.223
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.961 0.004 4.193
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.945 0.005 4.183
87 1.229 3.009 0.004 4.242
88 1.238 2.958 0.006 4.201
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.007 0.005 4.244
92 1.240 2.976 0.006 4.222
93 1.231 3.007 0.005 4.242
94 1.236 2.999 0.009 4.245
95 1.227 2.998 0.004 4.229
96 1.244 2.981 0.010 4.236
97 1.244 2.957 0.011 4.212
98 1.245 2.957 0.011 4.213
99 1.245 2.959 0.011 4.214
100 1.243 2.954 0.010 4.208
101 1.243 2.955 0.011 4.209
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.147 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.155 0.006 0.000 0.161
116 0.162 0.006 0.000 0.168
117 0.156 0.007 0.001 0.163
--------------------------------------------------
tot 108.10 239.21 16.03 363.34
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1058.849
User time (sec): 870.780
System time (sec): 188.069
Elapsed time (sec): 1059.266
Maximum memory used (kb): 942408.
Average memory used (kb): N/A
Minor page faults: 309616
Major page faults: 0
Voluntary context switches: 23223