./neb0_image07_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 22:38:28
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 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 1.59 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 0.341 0.347 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.595 0.614- 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 0.810 0.125 0.618- 66 1.65 47 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 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 0.354 0.536- 72 1.58 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 0.813 0.660 0.654- 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 0.836 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.538 0.227 0.653- 95 1.61 78 1.63 96 1.66 76 1.69
31 0.596 0.505 0.719- 95 1.64 92 1.66 100 1.67 101 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 0.187 0.552- 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 0.352 0.440 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 1.67
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 0.150 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.658- 17 1.65 29 1.67
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 0.372 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 0.945 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 0.868 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 0.542 0.679- 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 0.781 0.202 0.557- 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 0.430 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 1.58 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.438 0.514- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.664 0.108 0.654- 17 1.65 30 1.69
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.390 0.152 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 0.825 0.719 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 0.979 0.595- 17 1.66 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 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.663 0.589 0.664- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.607 0.673- 117 0.97 10 1.63
95 0.551 0.351 0.698- 30 1.61 31 1.64
96 0.540 0.278 0.585- 110 0.98 30 1.66
97 0.838 0.786 0.700- 112 0.97 24 1.64
98 0.120 0.370 0.673- 113 0.98 29 1.62
99 0.161 0.650 0.625- 114 0.98 10 1.63
100 0.722 0.466 0.764- 115 0.97 31 1.67
101 0.490 0.581 0.766- 116 0.97 31 1.68
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 0.231 0.563- 96 0.98
111 0.080 0.016 0.619- 45 0.98
112 0.772 0.862 0.697- 97 0.97
113 0.148 0.273 0.674- 98 0.98
114 0.112 0.616 0.658- 99 0.98
115 0.800 0.528 0.765- 100 0.97
116 0.529 0.583 0.803- 101 0.97
117 0.371 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
0.302327330 0.089459490 0.608964830
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341495660 0.347382760 0.536674840
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.316549640 0.594970890 0.613544670
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340813980 0.841879420 0.538715130
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.809617420 0.124827890 0.617999790
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833836860 0.354017180 0.536231110
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.812821420 0.660490500 0.654423630
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835813160 0.856740880 0.545588440
0.962991290 0.389071560 0.651039470
0.538306490 0.226617190 0.652778170
0.595846220 0.504595680 0.719226020
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303033350 0.186596470 0.551946060
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.351663300 0.439650750 0.594557310
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193598900 0.406065830 0.513899430
0.262802610 0.072679470 0.356440280
0.149976280 0.072760780 0.637141510
0.009476160 0.147120430 0.336272340
0.896977150 0.232009550 0.658389490
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.371568870 0.688193190 0.560381190
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373847750 0.944625170 0.591711190
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.181823590 0.868179150 0.519946490
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.924337950 0.541865120 0.678746780
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.780505100 0.201818220 0.556652340
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917719010 0.429991010 0.586157860
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702112970 0.437589870 0.514478870
0.754273190 0.099930330 0.359976310
0.664479130 0.108376780 0.653620410
0.503729170 0.188385610 0.338070050
0.390316840 0.152352340 0.662764210
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825290470 0.719340220 0.587459070
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.878519780 0.979180450 0.595151610
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688211750 0.907653050 0.519284310
0.771688900 0.624455430 0.359925960
0.663426650 0.588816310 0.664408000
0.515654500 0.683876040 0.334365410
0.404717780 0.606580700 0.672708750
0.550735640 0.350501660 0.697952320
0.539970000 0.278003130 0.585250880
0.837808250 0.786407880 0.699916950
0.119991030 0.369655890 0.672750480
0.161058750 0.649975340 0.624967050
0.722188280 0.466234020 0.764484510
0.489611690 0.581301880 0.765577100
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
0.610914390 0.230746220 0.562679960
0.079990960 0.015802770 0.618993200
0.772447260 0.861639880 0.697268280
0.147549020 0.273003430 0.673974920
0.112279220 0.615522840 0.658402480
0.799990910 0.527980600 0.765354200
0.529321170 0.582505140 0.803358460
0.371375330 0.653432600 0.706292810
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
0.30232733 0.08945949 0.60896483
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34149566 0.34738276 0.53667484
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31654964 0.59497089 0.61354467
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34081398 0.84187942 0.53871513
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80961742 0.12482789 0.61799979
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83383686 0.35401718 0.53623111
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81282142 0.66049050 0.65442363
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83581316 0.85674088 0.54558844
0.96299129 0.38907156 0.65103947
0.53830649 0.22661719 0.65277817
0.59584622 0.50459568 0.71922602
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30303335 0.18659647 0.55194606
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35166330 0.43965075 0.59455731
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19359890 0.40606583 0.51389943
0.26280261 0.07267947 0.35644028
0.14997628 0.07276078 0.63714151
0.00947616 0.14712043 0.33627234
0.89697715 0.23200955 0.65838949
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37156887 0.68819319 0.56038119
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37384775 0.94462517 0.59171119
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18182359 0.86817915 0.51994649
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92433795 0.54186512 0.67874678
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78050510 0.20181822 0.55665234
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91771901 0.42999101 0.58615786
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70211297 0.43758987 0.51447887
0.75427319 0.09993033 0.35997631
0.66447913 0.10837678 0.65362041
0.50372917 0.18838561 0.33807005
0.39031684 0.15235234 0.66276421
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82529047 0.71934022 0.58745907
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87851978 0.97918045 0.59515161
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68821175 0.90765305 0.51928431
0.77168890 0.62445543 0.35992596
0.66342665 0.58881631 0.66440800
0.51565450 0.68387604 0.33436541
0.40471778 0.60658070 0.67270875
0.55073564 0.35050166 0.69795232
0.53997000 0.27800313 0.58525088
0.83780825 0.78640788 0.69991695
0.11999103 0.36965589 0.67275048
0.16105875 0.64997534 0.62496705
0.72218828 0.46623402 0.76448451
0.48961169 0.58130188 0.76557710
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
0.61091439 0.23074622 0.56267996
0.07999096 0.01580277 0.61899320
0.77244726 0.86163988 0.69726828
0.14754902 0.27300343 0.67397492
0.11227922 0.61552284 0.65840248
0.79999091 0.52798060 0.76535420
0.52932117 0.58250514 0.80335846
0.37137533 0.65343260 0.70629281
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94597425 0.87172190 14.26663317
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.32764299 3.38500878 12.57304642
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.08456099 5.79758674 14.37392819
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32100048 8.20354247 12.62084568
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88917122 1.21636291 14.47830132
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12517319 3.44965669 12.56265085
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92039202 6.43603079 15.33162739
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14443089 8.34835729 12.78187138
9.38369529 3.79123778 15.25234437
5.24543070 2.20823042 15.29307808
5.80611624 4.91694178 16.84979704
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95285393 1.81825571 12.93081567
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.42671973 4.28409760 13.92909840
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88648963 3.95683539 12.03947140
2.56083273 0.70821201 8.35056882
1.46141686 0.70900432 14.92674741
0.09233874 1.43358855 7.87808077
8.74043238 2.26077530 15.42453829
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.62068597 6.70597467 13.12843120
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64289211 9.20472994 13.86242041
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77174724 8.45981545 12.18113998
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.00704477 5.28010713 15.90146236
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.60549146 1.96658132 13.04107289
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94254770 4.18997000 13.73231877
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84161346 4.26401572 12.05304633
7.34987933 0.97375311 8.43340980
6.47489728 1.05605802 15.31280981
4.90849823 1.83568967 7.92019695
3.80337219 1.48456995 15.52702783
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04189443 7.00948129 13.76280311
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.56057786 9.54144764 13.94302147
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70615552 8.84446177 12.16562664
7.51958358 6.08489354 8.43223021
6.46464157 5.73761455 15.56553801
5.02470246 6.66390697 7.83340583
3.94369956 5.91071645 15.76000533
5.36654431 3.41540034 16.35140361
5.26164047 2.70895146 13.71107034
8.16387169 7.66301003 16.39743033
1.16923099 3.60204528 15.76098297
1.56940800 6.33356771 14.64152806
7.03723370 4.54313349 17.91009847
4.77093298 5.66439154 17.93569531
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
5.95294531 2.24846501 13.18228605
0.77945751 0.15398725 14.50157461
7.52697328 8.39609472 16.33537814
1.43776487 2.66023278 15.78966875
1.09408465 5.99785152 15.42484261
7.79536742 5.14481192 17.93047328
5.15787486 5.67611649 18.82082493
3.61880006 6.36725635 16.54680194
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4238150E+04 (-0.2386398E+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 = 46035.98017924
-Hartree energ DENC = -76141.55694667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09864595
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01797856
eigenvalues EBANDS = -1929.41402341
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.14979294 eV
energy without entropy = 4238.16777150 energy(sigma->0) = 4238.15578579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4667189E+04 (-0.4569203E+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 = 46035.98017924
-Hartree energ DENC = -76141.55694667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09864595
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01485286
eigenvalues EBANDS = -6596.63633631
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.03968854 eV
energy without entropy = -429.05454140 energy(sigma->0) = -429.04463949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5137896E+03 (-0.5115977E+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 = 46035.98017924
-Hartree energ DENC = -76141.55694667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09864595
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15331836
eigenvalues EBANDS = -7110.56440098
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.82928770 eV
energy without entropy = -942.98260606 energy(sigma->0) = -942.88039382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222381E+02 (-0.1217857E+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 = 46035.98017924
-Hartree energ DENC = -76141.55694667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09864595
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16173731
eigenvalues EBANDS = -7122.79663328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.05310106 eV
energy without entropy = -955.21483837 energy(sigma->0) = -955.10701349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4007819E+00 (-0.4002375E+00)
number of electron 560.0000181 magnetization
augmentation part 51.8948529 magnetization
Broyden mixing:
rms(total) = 0.81242E+01 rms(broyden)= 0.81185E+01
rms(prec ) = 0.84370E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -76141.55694667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09864595
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16040663
eigenvalues EBANDS = -7123.19608448
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.45388293 eV
energy without entropy = -955.61428956 energy(sigma->0) = -955.50735181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1079160E+03 (-0.4710063E+02)
number of electron 560.0000155 magnetization
augmentation part 42.2588480 magnetization
Broyden mixing:
rms(total) = 0.37634E+01 rms(broyden)= 0.37610E+01
rms(prec ) = 0.37974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1318
1.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -77469.83373383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.93315325
PAW double counting = 45878.49579277 -45481.86570361
entropy T*S EENTRO = 0.07973477
eigenvalues EBANDS = -5747.04448867
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.53789509 eV
energy without entropy = -847.61762986 energy(sigma->0) = -847.56447334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.7039290E+00 (-0.1494477E+01)
number of electron 560.0000155 magnetization
augmentation part 41.5743003 magnetization
Broyden mixing:
rms(total) = 0.14851E+01 rms(broyden)= 0.14848E+01
rms(prec ) = 0.15145E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
1.2506 1.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -77686.48250932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.08553341
PAW double counting = 65419.61747839 -65022.67200687
entropy T*S EENTRO = 0.11145624
eigenvalues EBANDS = -5541.19126822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83396613 eV
energy without entropy = -846.94542236 energy(sigma->0) = -846.87111821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.2610113E+00 (-0.2527579E+00)
number of electron 560.0000157 magnetization
augmentation part 41.7909222 magnetization
Broyden mixing:
rms(total) = 0.59953E+00 rms(broyden)= 0.59943E+00
rms(prec ) = 0.61845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4793
1.0781 1.0781 2.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -77797.48170292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.19731103
PAW double counting = 75963.55192074 -75566.62793265
entropy T*S EENTRO = 0.01175205
eigenvalues EBANDS = -5433.92165330
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57295482 eV
energy without entropy = -846.58470686 energy(sigma->0) = -846.57687217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.1171950E+00 (-0.6991322E-01)
number of electron 560.0000156 magnetization
augmentation part 41.7142456 magnetization
Broyden mixing:
rms(total) = 0.14097E+00 rms(broyden)= 0.14078E+00
rms(prec ) = 0.15840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4340
2.4887 1.2188 0.9339 1.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -77908.96823312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.19380970
PAW double counting = 82499.31976699 -82102.93744019
entropy T*S EENTRO = 0.05019631
eigenvalues EBANDS = -5326.81120978
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45575984 eV
energy without entropy = -846.50595615 energy(sigma->0) = -846.47249195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) :-0.1265446E-01 (-0.2135359E-01)
number of electron 560.0000152 magnetization
augmentation part 41.6790538 magnetization
Broyden mixing:
rms(total) = 0.17304E+00 rms(broyden)= 0.17226E+00
rms(prec ) = 0.19490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2160
2.5093 1.2435 1.0811 0.8434 0.4027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -77952.11940246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37174030
PAW double counting = 83088.06001078 -82691.70278827
entropy T*S EENTRO = 0.10179850
eigenvalues EBANDS = -5284.87712339
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46841430 eV
energy without entropy = -846.57021280 energy(sigma->0) = -846.50234714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.5638814E-01 (-0.4174164E-02)
number of electron 560.0000155 magnetization
augmentation part 41.6779644 magnetization
Broyden mixing:
rms(total) = 0.12690E+00 rms(broyden)= 0.12659E+00
rms(prec ) = 0.13999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0976
2.5388 1.2340 1.0982 0.6671 0.5237 0.5237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -77953.21568370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45215507
PAW double counting = 83040.15113714 -82643.77395122
entropy T*S EENTRO = 0.12648678
eigenvalues EBANDS = -5283.84952047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41202616 eV
energy without entropy = -846.53851295 energy(sigma->0) = -846.45418843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) :-0.8311821E-02 (-0.2045309E-01)
number of electron 560.0000155 magnetization
augmentation part 41.6799829 magnetization
Broyden mixing:
rms(total) = 0.12935E+00 rms(broyden)= 0.12843E+00
rms(prec ) = 0.15448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0745
2.5576 1.4598 1.0558 0.9142 0.9142 0.3099 0.3099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -77959.14039165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53132421
PAW double counting = 83022.81545042 -82626.41952043
entropy T*S EENTRO = 0.11410252
eigenvalues EBANDS = -5278.01865329
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42033799 eV
energy without entropy = -846.53444051 energy(sigma->0) = -846.45837216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.2349512E-01 (-0.3126364E-02)
number of electron 560.0000154 magnetization
augmentation part 41.6821037 magnetization
Broyden mixing:
rms(total) = 0.69557E-01 rms(broyden)= 0.68741E-01
rms(prec ) = 0.79545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0263
2.5775 1.5341 1.0611 0.9997 0.9997 0.4530 0.2926 0.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -77971.94653538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64670403
PAW double counting = 82780.62841102 -82384.17676460
entropy T*S EENTRO = 0.13468510
eigenvalues EBANDS = -5265.38069328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39684286 eV
energy without entropy = -846.53152797 energy(sigma->0) = -846.44173790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.3726225E-02 (-0.3528515E-02)
number of electron 560.0000154 magnetization
augmentation part 41.6803088 magnetization
Broyden mixing:
rms(total) = 0.42915E-01 rms(broyden)= 0.42735E-01
rms(prec ) = 0.56072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0568
2.5286 2.2224 1.0125 1.0125 0.8218 0.8218 0.4906 0.3004 0.3004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -77981.33395651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72858758
PAW double counting = 82655.27434301 -82258.79129225
entropy T*S EENTRO = 0.13807856
eigenvalues EBANDS = -5256.10622726
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39311664 eV
energy without entropy = -846.53119521 energy(sigma->0) = -846.43914283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.1357647E-02 (-0.3750995E-02)
number of electron 560.0000155 magnetization
augmentation part 41.6808247 magnetization
Broyden mixing:
rms(total) = 0.61448E-01 rms(broyden)= 0.60991E-01
rms(prec ) = 0.76177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0473
2.5616 2.1858 1.0391 1.0391 0.9645 0.8788 0.8788 0.3401 0.3401 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -77995.44799007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80985014
PAW double counting = 82406.28391898 -82009.74439750
entropy T*S EENTRO = 0.14415160
eigenvalues EBANDS = -5242.13464238
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39175899 eV
energy without entropy = -846.53591059 energy(sigma->0) = -846.43980953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.3188710E-02 (-0.9762062E-03)
number of electron 560.0000155 magnetization
augmentation part 41.6803013 magnetization
Broyden mixing:
rms(total) = 0.46198E-01 rms(broyden)= 0.46095E-01
rms(prec ) = 0.55041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0565
2.5438 2.3536 1.1450 1.1450 1.0458 1.0458 0.7089 0.7089 0.3371 0.3371
0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -78002.73137887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84804059
PAW double counting = 82385.70653749 -81989.15446493
entropy T*S EENTRO = 0.14460669
eigenvalues EBANDS = -5234.89926149
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38857028 eV
energy without entropy = -846.53317698 energy(sigma->0) = -846.43677251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.3392232E-03 (-0.5908212E-03)
number of electron 560.0000154 magnetization
augmentation part 41.6794928 magnetization
Broyden mixing:
rms(total) = 0.35510E-01 rms(broyden)= 0.35467E-01
rms(prec ) = 0.42018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0389
2.6355 2.4192 1.1749 1.1749 1.0665 1.0665 0.7473 0.7473 0.5132 0.3367
0.3367 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -78010.75133373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89017976
PAW double counting = 82355.72954907 -81959.16313142
entropy T*S EENTRO = 0.14452837
eigenvalues EBANDS = -5226.93537334
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38823106 eV
energy without entropy = -846.53275943 energy(sigma->0) = -846.43640718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) :-0.1033328E-03 (-0.3183356E-03)
number of electron 560.0000155 magnetization
augmentation part 41.6799897 magnetization
Broyden mixing:
rms(total) = 0.12403E-01 rms(broyden)= 0.12148E-01
rms(prec ) = 0.17493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0502
2.8399 2.5699 1.1387 1.1387 1.1261 1.1261 0.7859 0.7859 0.6087 0.6087
0.3375 0.3375 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -78016.28833378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91691103
PAW double counting = 82350.64346778 -81954.06761103
entropy T*S EENTRO = 0.14418829
eigenvalues EBANDS = -5221.43430692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38833439 eV
energy without entropy = -846.53252268 energy(sigma->0) = -846.43639716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.2038647E-02 (-0.2076890E-03)
number of electron 560.0000155 magnetization
augmentation part 41.6806817 magnetization
Broyden mixing:
rms(total) = 0.13122E-01 rms(broyden)= 0.13079E-01
rms(prec ) = 0.17669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0950
3.1028 2.6059 1.3486 1.3486 1.2047 1.2047 0.7594 0.7594 0.8026 0.8026
0.4667 0.3373 0.3373 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -78023.31546581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94154614
PAW double counting = 82327.28786236 -81930.70044003
entropy T*S EENTRO = 0.14626321
eigenvalues EBANDS = -5214.44748914
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39037304 eV
energy without entropy = -846.53663625 energy(sigma->0) = -846.43912744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3533770E-02 (-0.1776372E-03)
number of electron 560.0000155 magnetization
augmentation part 41.6797927 magnetization
Broyden mixing:
rms(total) = 0.10283E-01 rms(broyden)= 0.10221E-01
rms(prec ) = 0.12669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1597
3.7938 2.6088 2.2250 1.1063 1.1063 1.0275 1.0275 0.7876 0.7876 0.7702
0.7702 0.4621 0.3372 0.3372 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -78031.69764205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96867533
PAW double counting = 82361.19795018 -81964.61086800
entropy T*S EENTRO = 0.14621080
eigenvalues EBANDS = -5206.09558331
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39390681 eV
energy without entropy = -846.54011761 energy(sigma->0) = -846.44264375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2957820E-02 (-0.7942618E-04)
number of electron 560.0000155 magnetization
augmentation part 41.6792035 magnetization
Broyden mixing:
rms(total) = 0.81022E-02 rms(broyden)= 0.80790E-02
rms(prec ) = 0.96007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
4.1430 2.6530 2.1534 1.1449 1.1449 1.0763 1.0630 1.0630 0.7748 0.7748
0.7364 0.7364 0.4635 0.3372 0.3372 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -78037.70712749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98642453
PAW double counting = 82391.85989312 -81995.27525809
entropy T*S EENTRO = 0.14683168
eigenvalues EBANDS = -5200.10497862
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39686463 eV
energy without entropy = -846.54369631 energy(sigma->0) = -846.44580852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1479628E-02 (-0.5228454E-04)
number of electron 560.0000155 magnetization
augmentation part 41.6786337 magnetization
Broyden mixing:
rms(total) = 0.36758E-02 rms(broyden)= 0.36245E-02
rms(prec ) = 0.45305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2213
5.0143 2.6251 2.3377 1.1822 1.1822 1.1044 1.1044 0.8016 0.8016 0.8537
0.8537 0.7570 0.7570 0.4638 0.3372 0.3372 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -78040.15910856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99043700
PAW double counting = 82387.22569397 -81990.64306066
entropy T*S EENTRO = 0.14773944
eigenvalues EBANDS = -5197.65739568
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39834426 eV
energy without entropy = -846.54608370 energy(sigma->0) = -846.44759074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1060815E-02 (-0.1090347E-04)
number of electron 560.0000155 magnetization
augmentation part 41.6787165 magnetization
Broyden mixing:
rms(total) = 0.32774E-02 rms(broyden)= 0.32713E-02
rms(prec ) = 0.38871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
5.5903 2.6809 2.4219 1.3314 1.2389 1.2389 1.1004 0.8939 0.8939 0.7751
0.7751 0.8168 0.7980 0.7980 0.4651 0.3372 0.3372 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -78041.92451333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99306861
PAW double counting = 82393.89656422 -81997.31506982
entropy T*S EENTRO = 0.14766691
eigenvalues EBANDS = -5195.89447190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39940507 eV
energy without entropy = -846.54707199 energy(sigma->0) = -846.44862738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.6639001E-03 (-0.6565633E-05)
number of electron 560.0000155 magnetization
augmentation part 41.6787119 magnetization
Broyden mixing:
rms(total) = 0.15651E-02 rms(broyden)= 0.15444E-02
rms(prec ) = 0.19526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3407
6.6756 2.9381 2.5550 1.5289 1.5289 1.1481 1.1481 0.9651 0.9651 0.7780
0.7780 0.8738 0.7609 0.7609 0.6807 0.3372 0.3372 0.2491 0.4648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -78042.83988224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99179360
PAW double counting = 82395.31379291 -81998.73339205
entropy T*S EENTRO = 0.14780128
eigenvalues EBANDS = -5194.97753271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40006897 eV
energy without entropy = -846.54787025 energy(sigma->0) = -846.44933607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.4573679E-03 (-0.3153005E-05)
number of electron 560.0000155 magnetization
augmentation part 41.6787674 magnetization
Broyden mixing:
rms(total) = 0.89301E-03 rms(broyden)= 0.88949E-03
rms(prec ) = 0.11248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3887
7.2207 3.1154 2.5990 2.0666 1.6028 0.9609 0.9609 1.0252 1.0252 1.0001
1.0001 0.7810 0.7810 0.7809 0.7809 0.6855 0.3372 0.3372 0.2491 0.4651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -78043.36188528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99052798
PAW double counting = 82397.77855318 -82001.19899096
entropy T*S EENTRO = 0.14764570
eigenvalues EBANDS = -5194.45372720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40052634 eV
energy without entropy = -846.54817205 energy(sigma->0) = -846.44974158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.1844505E-03 (-0.1793901E-05)
number of electron 560.0000155 magnetization
augmentation part 41.6788029 magnetization
Broyden mixing:
rms(total) = 0.44918E-03 rms(broyden)= 0.44532E-03
rms(prec ) = 0.55011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4077
7.3820 3.4465 2.5977 2.1514 1.7321 1.0025 1.0025 1.0584 1.0584 1.0586
1.0586 0.7804 0.7804 0.7668 0.7668 0.7653 0.7653 0.3372 0.3372 0.2491
0.4650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -78043.50339474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99052234
PAW double counting = 82395.80000645 -81999.21998394
entropy T*S EENTRO = 0.14764616
eigenvalues EBANDS = -5194.31285730
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40071079 eV
energy without entropy = -846.54835695 energy(sigma->0) = -846.44992618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.6526688E-04 (-0.5325670E-06)
number of electron 560.0000155 magnetization
augmentation part 41.6788128 magnetization
Broyden mixing:
rms(total) = 0.37981E-03 rms(broyden)= 0.37928E-03
rms(prec ) = 0.44493E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4270
7.5586 3.6467 2.5893 2.1625 2.1625 1.1680 1.1680 1.1012 1.1012 0.9586
0.9586 0.7806 0.7806 0.7876 0.7876 0.7977 0.7977 0.6991 0.3372 0.3372
0.4651 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -78043.48496165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99035268
PAW double counting = 82395.34987704 -81998.76969200
entropy T*S EENTRO = 0.14760385
eigenvalues EBANDS = -5194.33130622
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40077606 eV
energy without entropy = -846.54837991 energy(sigma->0) = -846.44997734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2307580E-04 (-0.2822471E-06)
number of electron 560.0000155 magnetization
augmentation part 41.6787990 magnetization
Broyden mixing:
rms(total) = 0.45058E-03 rms(broyden)= 0.45022E-03
rms(prec ) = 0.51813E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
7.5372 3.5158 2.5630 2.2626 2.2626 1.3342 1.3342 1.2297 0.9978 0.9978
1.1010 0.7802 0.7802 0.8460 0.8460 0.8052 0.8052 0.7369 0.7369 0.3372
0.3372 0.2491 0.4650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -78043.49301023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99056140
PAW double counting = 82395.56119492 -81998.98096466
entropy T*S EENTRO = 0.14757738
eigenvalues EBANDS = -5194.32350817
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40079914 eV
energy without entropy = -846.54837651 energy(sigma->0) = -846.44999160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9504838E-05 (-0.1148340E-06)
number of electron 560.0000155 magnetization
augmentation part 41.6787990 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.98017924
-Hartree energ DENC = -78043.50311653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99082551
PAW double counting = 82394.90591695 -81998.32560020
entropy T*S EENTRO = 0.14757716
eigenvalues EBANDS = -5194.31376176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40080864 eV
energy without entropy = -846.54838580 energy(sigma->0) = -846.45000103
--------------------------------------------------------------------------------------------------------
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 -90.0986 2 -90.1111 3 -90.1420 4 -89.9228 5 -89.9319
6 -90.1063 7 -90.2405 8 -90.0444 9 -90.0588 10 -89.7120
11 -89.9223 12 -90.2250 13 -90.1030 14 -90.0507 15 -90.2110
16 -90.0773 17 -90.9755 18 -89.9260 19 -90.1592 20 -90.0789
21 -90.2415 22 -89.9929 23 -89.9986 24 -90.5219 25 -89.9273
26 -90.3089 27 -90.0904 28 -91.0964 29 -90.6240 30 -90.4857
31 -90.2966 32 -75.4780 33 -76.0897 34 -75.9865 35 -76.0578
36 -76.4692 37 -75.9504 38 -75.9768 39 -75.5895 40 -75.9900
41 -76.0756 42 -76.0107 43 -75.7056 44 -75.9781 45 -76.2175
46 -75.9602 47 -76.5579 48 -75.4596 49 -75.9209 50 -75.9358
51 -75.9086 52 -76.4558 53 -76.0727 54 -75.9964 55 -76.1154
56 -75.9961 57 -76.0936 58 -76.0060 59 -76.1619 60 -75.9367
61 -75.9155 62 -76.3618 63 -75.4669 64 -76.2510 65 -75.9532
66 -76.6934 67 -76.5011 68 -76.1833 69 -75.9538 70 -76.3766
71 -76.0124 72 -76.1861 73 -76.0047 74 -76.2930 75 -76.0126
76 -76.4915 77 -76.0586 78 -76.1808 79 -75.4636 80 -75.8436
81 -75.9324 82 -76.2973 83 -76.5067 84 -75.9641 85 -75.9862
86 -76.7211 87 -76.0221 88 -76.3288 89 -76.0175 90 -76.2204
91 -75.9403 92 -75.9790 93 -75.9463 94 -76.0858 95 -76.2626
96 -76.2800 97 -76.1785 98 -76.1961 99 -75.7460 100 -75.7409
101 -76.0690 102 -38.9561 103 -40.6981 104 -38.9692 105 -40.6779
106 -38.9385 107 -40.7235 108 -38.9559 109 -40.7313 110 -40.2198
111 -40.2209 112 -40.4553 113 -40.0726 114 -39.8854 115 -40.0860
116 -40.3324 117 -40.2012
E-fermi : -2.3086 XC(G=0): -6.1312 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1871 2.00000
2 -21.6822 2.00000
3 -21.6294 2.00000
4 -21.5200 2.00000
5 -21.4969 2.00000
6 -21.3893 2.00000
7 -21.3698 2.00000
8 -21.3477 2.00000
9 -21.3153 2.00000
10 -21.2814 2.00000
11 -21.2675 2.00000
12 -21.2525 2.00000
13 -21.2089 2.00000
14 -21.1090 2.00000
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19 -20.8583 2.00000
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22 -20.7649 2.00000
23 -20.7500 2.00000
24 -20.6958 2.00000
25 -20.6070 2.00000
26 -20.5103 2.00000
27 -20.4537 2.00000
28 -20.4203 2.00000
29 -20.3505 2.00000
30 -20.3256 2.00000
31 -20.3107 2.00000
32 -20.2767 2.00000
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34 -20.1998 2.00000
35 -20.1691 2.00000
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41 -20.0110 2.00000
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53 -19.7008 2.00000
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56 -19.6670 2.00000
57 -19.6615 2.00000
58 -19.6439 2.00000
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60 -19.6351 2.00000
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63 -19.6168 2.00000
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65 -19.5839 2.00000
66 -19.5714 2.00000
67 -19.5626 2.00000
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78 -10.6697 2.00000
79 -10.6240 2.00000
80 -10.5578 2.00000
81 -10.3373 2.00000
82 -9.9674 2.00000
83 -9.9524 2.00000
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85 -9.7754 2.00000
86 -9.7578 2.00000
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90 -9.6030 2.00000
91 -9.5586 2.00000
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93 -9.0163 2.00000
94 -8.8999 2.00000
95 -8.8680 2.00000
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98 -8.7411 2.00000
99 -8.7011 2.00000
100 -8.6210 2.00000
101 -8.5579 2.00000
102 -8.5108 2.00000
103 -8.4477 2.00000
104 -8.3191 2.00000
105 -8.2893 2.00000
106 -8.2492 2.00000
107 -8.1695 2.00000
108 -8.1296 2.00000
109 -8.0230 2.00000
110 -8.0161 2.00000
111 -7.9992 2.00000
112 -7.9883 2.00000
113 -7.9013 2.00000
114 -7.8810 2.00000
115 -7.8731 2.00000
116 -7.8199 2.00000
117 -7.8162 2.00000
118 -7.8009 2.00000
119 -7.7459 2.00000
120 -7.7125 2.00000
121 -7.6871 2.00000
122 -7.6536 2.00000
123 -7.6361 2.00000
124 -7.6033 2.00000
125 -7.5754 2.00000
126 -7.5339 2.00000
127 -7.5129 2.00000
128 -7.4810 2.00000
129 -7.4696 2.00000
130 -7.4523 2.00000
131 -7.4035 2.00000
132 -7.3896 2.00000
133 -7.3407 2.00000
134 -7.3333 2.00000
135 -7.3243 2.00000
136 -7.2319 2.00000
137 -7.1903 2.00000
138 -7.1758 2.00000
139 -6.9868 2.00000
140 -6.9181 2.00000
141 -6.7365 2.00000
142 -6.3466 2.00000
143 -6.0451 2.00000
144 -5.8471 2.00000
145 -5.7392 2.00000
146 -5.6949 2.00000
147 -5.6613 2.00000
148 -5.5796 2.00000
149 -5.5048 2.00000
150 -5.4683 2.00000
151 -5.4276 2.00000
152 -5.4024 2.00000
153 -5.3763 2.00000
154 -5.3449 2.00000
155 -5.3282 2.00000
156 -5.2847 2.00000
157 -5.2749 2.00000
158 -5.2636 2.00000
159 -5.2437 2.00000
160 -5.2310 2.00000
161 -5.2014 2.00000
162 -5.1769 2.00000
163 -5.1410 2.00000
164 -5.1217 2.00000
165 -5.1047 2.00000
166 -5.0972 2.00000
167 -5.0797 2.00000
168 -5.0023 2.00000
169 -4.9888 2.00000
170 -4.9542 2.00000
171 -4.9178 2.00000
172 -4.8992 2.00000
173 -4.8828 2.00000
174 -4.8383 2.00000
175 -4.8235 2.00000
176 -4.8114 2.00000
177 -4.7798 2.00000
178 -4.7540 2.00000
179 -4.7060 2.00000
180 -4.6910 2.00000
181 -4.6661 2.00000
182 -4.6457 2.00000
183 -4.6397 2.00000
184 -4.6090 2.00000
185 -4.5841 2.00000
186 -4.5651 2.00000
187 -4.5505 2.00000
188 -4.5382 2.00000
189 -4.5261 2.00000
190 -4.5147 2.00000
191 -4.4841 2.00000
192 -4.4413 2.00000
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194 -4.4095 2.00000
195 -4.3912 2.00000
196 -4.3801 2.00000
197 -4.3448 2.00000
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199 -4.3218 2.00000
200 -4.2652 2.00000
201 -4.2431 2.00000
202 -4.2127 2.00000
203 -4.1861 2.00000
204 -4.1578 2.00000
205 -4.1362 2.00000
206 -4.1253 2.00000
207 -4.1138 2.00000
208 -4.0773 2.00000
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210 -4.0554 2.00000
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212 -4.0146 2.00000
213 -3.9704 2.00000
214 -3.9368 2.00000
215 -3.8980 2.00000
216 -3.8688 2.00000
217 -3.8638 2.00000
218 -3.8070 2.00000
219 -3.7941 2.00000
220 -3.7687 2.00000
221 -3.7637 2.00000
222 -3.7598 2.00000
223 -3.7424 2.00000
224 -3.6873 2.00000
225 -3.6642 2.00000
226 -3.6414 2.00000
227 -3.6173 2.00000
228 -3.6061 2.00000
229 -3.5929 2.00000
230 -3.5753 2.00000
231 -3.5572 2.00000
232 -3.5445 2.00000
233 -3.5279 2.00000
234 -3.5168 2.00000
235 -3.4716 2.00000
236 -3.4336 2.00000
237 -3.4144 2.00000
238 -3.3967 2.00000
239 -3.3858 2.00000
240 -3.3649 2.00000
241 -3.3614 2.00000
242 -3.3201 2.00000
243 -3.2967 2.00000
244 -3.2798 2.00000
245 -3.2528 2.00000
246 -3.2175 2.00000
247 -3.1811 2.00000
248 -3.1705 2.00000
249 -3.1522 2.00000
250 -3.1487 2.00000
251 -3.1185 2.00000
252 -3.1065 2.00000
253 -3.0812 2.00000
254 -3.0664 2.00000
255 -3.0367 2.00000
256 -3.0036 2.00001
257 -2.9919 2.00002
258 -2.9616 2.00004
259 -2.9583 2.00004
260 -2.9353 2.00009
261 -2.9342 2.00009
262 -2.9053 2.00020
263 -2.8811 2.00039
264 -2.8615 2.00066
265 -2.8430 2.00104
266 -2.8279 2.00149
267 -2.7597 2.00643
268 -2.7381 2.00964
269 -2.7062 2.01662
270 -2.6569 2.03353
271 -2.6484 2.03716
272 -2.5982 2.05976
273 -2.5548 2.07090
274 -2.5485 2.07072
275 -2.5057 2.04712
276 -2.4889 2.02336
277 -2.4630 1.96502
278 -2.4568 1.94685
279 -2.4139 1.76868
280 -2.3976 1.67700
281 2.6611 -0.00000
282 3.1139 0.00000
283 3.6641 0.00000
284 4.0493 0.00000
285 4.3719 0.00000
286 4.3962 0.00000
287 4.4741 0.00000
288 4.5756 0.00000
289 4.6415 0.00000
290 4.8537 0.00000
291 4.9545 0.00000
292 5.0488 0.00000
293 5.1067 0.00000
294 5.2961 0.00000
295 5.3013 0.00000
296 5.3887 0.00000
297 5.4139 0.00000
298 5.4440 0.00000
299 5.5374 0.00000
300 5.5511 0.00000
301 5.5883 0.00000
302 5.7007 0.00000
303 5.7810 0.00000
304 5.8426 0.00000
305 5.8532 0.00000
306 5.9525 0.00000
307 6.0309 0.00000
308 6.0970 0.00000
309 6.1662 0.00000
310 6.2224 0.00000
311 6.2461 0.00000
312 6.2796 0.00000
313 6.3542 0.00000
314 6.3769 0.00000
315 6.4169 0.00000
316 6.4558 0.00000
317 6.4811 0.00000
318 6.5024 0.00000
319 6.5583 0.00000
320 6.5662 0.00000
321 6.6109 0.00000
322 6.6156 0.00000
323 6.6533 0.00000
324 6.6877 0.00000
325 6.7010 0.00000
326 6.7524 0.00000
327 6.7961 0.00000
328 6.7996 0.00000
329 6.8667 0.00000
330 6.8955 0.00000
331 6.9300 0.00000
332 6.9352 0.00000
333 6.9494 0.00000
334 7.0031 0.00000
335 7.0350 0.00000
336 7.0503 0.00000
337 7.0908 0.00000
338 7.1054 0.00000
339 7.1729 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1664 2.00000
2 -21.7333 2.00000
3 -21.5775 2.00000
4 -21.5294 2.00000
5 -21.4531 2.00000
6 -21.4511 2.00000
7 -21.4013 2.00000
8 -21.3380 2.00000
9 -21.2771 2.00000
10 -21.2581 2.00000
11 -21.2336 2.00000
12 -21.2172 2.00000
13 -21.1688 2.00000
14 -21.1437 2.00000
15 -21.1351 2.00000
16 -21.1228 2.00000
17 -21.0515 2.00000
18 -21.0050 2.00000
19 -20.8202 2.00000
20 -20.7719 2.00000
21 -20.7392 2.00000
22 -20.7289 2.00000
23 -20.6731 2.00000
24 -20.6185 2.00000
25 -20.5092 2.00000
26 -20.4755 2.00000
27 -20.4572 2.00000
28 -20.4391 2.00000
29 -20.4231 2.00000
30 -20.3831 2.00000
31 -20.2732 2.00000
32 -20.2470 2.00000
33 -20.2215 2.00000
34 -20.1771 2.00000
35 -20.1614 2.00000
36 -20.1532 2.00000
37 -20.1243 2.00000
38 -20.0794 2.00000
39 -20.0383 2.00000
40 -20.0232 2.00000
41 -19.9769 2.00000
42 -19.9242 2.00000
43 -19.9107 2.00000
44 -19.8914 2.00000
45 -19.8760 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57485.78970 57431.89731-68881.89547 14.62617 312.07423 -148.36809
Hartree 67587.57868 67204.50959-56748.61800 34.16787 301.93464 -42.00624
E(xc) -2611.15418 -2609.45339 -2610.88734 0.80157 -0.15211 -0.36096
Local ************************117740.32656 -24.37302 -615.98940 147.92809
n-local -803.75503 -795.23165 -779.54018 -8.86180 -0.55775 -4.05652
augment 336.99473 331.33111 328.85720 -0.41272 0.25371 3.11088
Kinetic 10558.19330 10467.05823 10427.02636 -8.40302 3.11908 46.74949
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8551348 -25.2584871 -41.1336704 7.5450444 0.6823957 2.9966516
in kB -11.4195282 -18.1922141 -29.6261821 5.4342551 0.4914898 2.1583133
external PRESSURE = -19.7459748 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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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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-.139E+02 0.113E+03 -.346E+03 0.346E+01 -.127E+03 0.327E+03 0.104E+02 0.149E+02 0.189E+02 -.535E-03 0.303E-03 -.321E-03
-.574E+02 0.824E+02 0.856E+03 0.541E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.145E-03 -.276E-03 0.770E-03
-.786E+02 -.451E+02 0.115E+03 0.967E+02 0.565E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.676E-03 -.196E-04 -.172E-03
-.327E+02 0.437E+02 0.344E+03 0.397E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.600E-03 -.309E-03 0.103E-02
-.641E+02 -.106E+03 -.488E+03 0.734E+02 0.130E+03 0.482E+03 -.930E+01 -.242E+02 0.577E+01 -.573E-03 -.377E-03 0.570E-04
-.232E-01 0.700E+02 0.696E+03 0.442E+00 -.869E+02 -.699E+03 -.327E+00 0.168E+02 0.342E+01 0.398E-03 -.263E-03 0.114E-02
0.107E+02 0.633E+02 -.127E+03 -.150E+02 -.791E+02 0.113E+03 0.544E+01 0.155E+02 0.123E+02 -.796E-03 -.849E-04 -.821E-04
0.552E+01 -.823E+02 0.643E+03 -.834E+01 0.102E+03 -.637E+03 0.275E+01 -.197E+02 -.511E+01 -.551E-03 -.258E-03 0.168E-02
-.703E+01 -.146E+03 -.323E+03 -.282E-01 0.168E+03 0.336E+03 0.705E+01 -.213E+02 -.136E+02 -.505E-03 0.262E-04 -.483E-03
-.311E+02 0.590E+02 0.146E+03 0.362E+02 -.742E+02 -.134E+03 -.526E+01 0.152E+02 -.119E+02 -.118E-02 -.230E-04 0.573E-03
0.168E+02 0.212E+03 -.903E+03 -.231E+02 -.234E+03 0.918E+03 0.627E+01 0.224E+02 -.158E+02 -.157E-03 0.102E-02 -.527E-03
-.149E+02 -.616E+02 0.290E+03 0.184E+02 0.779E+02 -.299E+03 -.339E+01 -.163E+02 0.893E+01 0.121E-03 0.729E-04 0.478E-03
0.758E+02 0.125E+03 -.990E+03 -.883E+02 -.128E+03 0.102E+04 0.126E+02 0.288E+01 -.288E+02 0.215E-03 0.863E-03 -.956E-04
0.710E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 -.280E-03 -.301E-03 0.158E-02
0.443E+02 -.581E+02 -.112E+03 -.554E+02 0.703E+02 0.127E+03 0.109E+02 -.122E+02 -.154E+02 -.213E-03 0.160E-04 -.280E-03
0.624E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.121E+02 0.138E+02 -.727E-03 -.149E-04 0.136E-02
-.969E+00 0.632E+01 -.490E+03 0.750E+00 -.215E+02 0.480E+03 0.247E+00 0.152E+02 0.105E+02 -.719E-03 -.328E-03 -.440E-03
-.549E+02 0.820E+02 0.856E+03 0.505E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.167E+02 -.198E-03 0.665E-03 0.959E-03
-.612E+02 -.365E+02 0.804E+02 0.763E+02 0.485E+02 -.933E+02 -.151E+02 -.119E+02 0.129E+02 -.781E-03 0.199E-03 -.208E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.345E+03 -.105E+02 0.117E+02 -.136E+02 -.509E-03 0.326E-03 0.117E-02
-.102E+03 0.589E+02 -.648E+03 0.119E+03 -.672E+02 0.656E+03 -.170E+02 0.832E+01 -.829E+01 -.503E-03 0.456E-03 -.624E-03
0.448E+01 0.491E+02 0.702E+03 -.454E+01 -.641E+02 -.705E+03 0.154E+00 0.151E+02 0.361E+01 0.385E-03 0.178E-03 0.111E-02
0.486E+02 0.627E+02 -.184E+03 -.629E+02 -.763E+02 0.169E+03 0.133E+02 0.138E+02 0.174E+02 -.753E-03 0.185E-03 -.285E-03
0.119E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.682E-03 0.311E-03 0.151E-02
0.239E+02 0.160E+02 -.390E+03 -.338E+02 -.982E+01 0.402E+03 0.101E+02 -.618E+01 -.124E+02 -.553E-03 0.596E-04 -.819E-03
-.361E+02 0.228E+02 0.127E+03 0.458E+02 -.302E+02 -.112E+03 -.967E+01 0.739E+01 -.145E+02 -.132E-02 -.679E-04 0.708E-03
0.584E+02 -.117E+03 -.646E+03 -.762E+02 0.118E+03 0.626E+03 0.179E+02 -.140E+01 0.196E+02 -.159E-03 -.106E-02 0.461E-03
-.236E+02 -.527E+02 0.302E+03 0.292E+02 0.658E+02 -.313E+03 -.570E+01 -.131E+02 0.112E+02 -.749E-04 0.222E-03 0.623E-03
0.426E+02 -.137E+03 -.819E+03 -.156E+02 0.122E+03 0.814E+03 -.268E+02 0.144E+02 0.481E+01 0.558E-03 -.813E-03 0.543E-03
0.561E+02 0.102E+03 -.911E+03 -.625E+02 -.106E+03 0.924E+03 0.646E+01 0.351E+01 -.134E+02 0.337E-03 0.462E-03 0.829E-03
-.806E+00 -.113E+02 -.499E+03 -.193E+02 0.368E+02 0.491E+03 0.201E+02 -.256E+02 0.782E+01 0.245E-03 0.909E-04 -.305E-03
-.910E+02 -.169E+03 -.942E+03 0.122E+03 0.164E+03 0.966E+03 -.307E+02 0.495E+01 -.242E+02 -.598E-03 -.936E-03 -.422E-03
-.102E+03 0.910E+01 -.922E+03 0.124E+03 0.223E+02 0.932E+03 -.218E+02 -.314E+02 -.103E+02 0.326E-04 -.133E-03 0.630E-03
0.847E+02 -.154E+03 -.693E+03 -.974E+02 0.179E+03 0.668E+03 0.125E+02 -.241E+02 0.256E+02 0.221E-03 -.454E-03 -.459E-04
-.109E+03 0.916E+02 -.917E+03 0.101E+03 -.124E+03 0.935E+03 0.796E+01 0.322E+02 -.183E+02 -.283E-03 -.497E-03 0.149E-04
0.159E+03 -.125E+03 -.861E+03 -.193E+03 0.137E+03 0.846E+03 0.334E+02 -.120E+02 0.147E+02 0.210E-03 -.154E-02 -.737E-04
-.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.157E-03 0.290E-03 0.467E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.277E-04 -.829E-04 -.879E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.725E-04 0.346E-04 0.119E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.473E-04 0.118E-03 -.147E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.780E-04 -.761E-04 0.985E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.690E-04 -.839E-04 -.124E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.449E-04 0.239E-04 0.240E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.689E-04 0.155E-03 -.954E-04
-.303E+02 0.428E+02 -.302E+02 0.357E+02 -.463E+02 0.258E+02 -.538E+01 0.354E+01 0.438E+01 -.489E-04 0.533E-04 -.917E-04
0.466E+02 0.543E+02 -.946E+02 -.524E+02 -.589E+02 0.913E+02 0.582E+01 0.464E+01 0.336E+01 0.740E-04 0.138E-03 -.469E-04
0.510E+02 -.745E+02 -.148E+03 -.562E+02 0.808E+02 0.147E+03 0.529E+01 -.632E+01 0.305E+00 -.745E-04 -.284E-04 -.519E-04
-.256E+02 0.755E+02 -.160E+03 0.280E+02 -.833E+02 0.160E+03 -.241E+01 0.776E+01 -.353E+00 0.138E-04 0.117E-03 0.725E-04
0.265E+02 -.355E+01 -.197E+03 -.307E+02 0.900E+00 0.203E+03 0.416E+01 0.267E+01 -.650E+01 0.255E-04 -.133E-03 0.268E-04
-.802E+02 -.498E+02 -.153E+03 0.871E+02 0.549E+02 0.154E+03 -.671E+01 -.506E+01 -.324E+00 -.236E-03 -.330E-03 0.871E-05
-.153E+02 -.171E+02 -.196E+03 0.187E+02 0.172E+02 0.204E+03 -.323E+01 -.194E+00 -.786E+01 -.181E-04 -.245E-03 -.259E-03
0.485E+02 -.682E+02 -.203E+03 -.513E+02 0.724E+02 0.211E+03 0.264E+01 -.393E+01 -.714E+01 0.127E-03 -.247E-03 0.284E-05
-----------------------------------------------------------------------------------------------
-.957E+02 -.789E+02 0.543E+02 0.128E-11 -.185E-12 -.253E-11 0.957E+02 0.788E+02 -.543E+02 0.679E-03 -.261E-02 0.309E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.037047 0.027422 0.035608
3.59852 1.21201 7.19910 -0.052440 -0.050377 0.033276
2.94597 0.87172 14.26663 -0.011390 -0.126762 0.191889
0.93550 3.87752 3.50982 -0.012649 -0.010214 0.089672
0.86725 3.72603 10.84013 -0.288720 0.314460 -0.753883
3.38170 3.61775 5.35951 0.017901 0.014212 0.085049
3.32764 3.38501 12.57305 0.188266 0.244507 -0.061463
1.21249 6.15458 8.95201 -0.038206 -0.169328 0.112825
3.65594 6.08705 7.18763 0.037294 0.030613 0.123161
3.08456 5.79759 14.37393 0.027879 -0.108012 -0.044723
1.06302 8.73520 3.43736 0.021475 -0.009152 0.094033
0.81718 8.54004 10.86348 0.225301 -0.017001 -0.038821
3.46113 8.49872 5.35635 -0.000493 -0.050675 0.110734
3.32100 8.20354 12.62085 -0.050011 -0.000648 -0.094669
6.04509 1.69179 9.06343 0.056776 -0.080390 -0.202363
8.42924 0.96791 7.22369 0.056823 -0.002022 0.011666
7.88917 1.21636 14.47830 -0.152573 -0.014599 -0.098889
5.77098 3.59982 3.48316 0.010378 0.020809 0.077857
5.80366 4.14238 10.80307 -0.185692 0.892087 -0.244618
8.20936 3.39079 5.37960 0.031802 -0.006626 0.103021
8.12517 3.44966 12.56265 -0.074734 -0.008430 -0.049530
6.11699 6.61877 9.02632 -0.068174 -0.062033 0.147433
8.49158 5.89577 7.15046 -0.025191 0.036326 0.105251
7.92039 6.43603 15.33163 0.118570 0.025906 -0.273795
5.84218 8.47711 3.46119 -0.003214 0.009790 0.086637
5.70641 9.01642 10.85556 0.340011 -0.672498 0.462319
8.30775 8.28976 5.30811 0.002377 -0.014766 0.124850
8.14443 8.34836 12.78187 -0.178602 -0.131435 -0.005231
9.38370 3.79124 15.25234 0.031591 0.156580 -0.114641
5.24543 2.20823 15.29308 0.020973 -0.151154 -0.119437
5.80612 4.91694 16.84980 -0.071225 0.008360 -0.068052
0.65333 0.17188 2.42458 -0.010745 -0.011443 -0.033157
0.74994 0.30361 10.27605 -0.120495 0.027856 -0.114947
2.89341 2.36961 6.29161 -0.005722 0.042706 -0.024907
2.95285 1.81826 12.93082 -0.004221 -0.014521 -0.072354
1.46045 2.64167 2.52413 0.008282 0.008285 -0.042360
1.47769 2.71859 9.72552 -0.030664 -0.106949 -0.066697
4.03057 4.79419 6.27937 0.006365 -0.115888 -0.066753
3.42672 4.28410 13.92910 -0.022759 0.002358 0.025131
4.48867 3.03385 4.31613 0.059528 -0.021762 -0.054378
4.32554 3.67707 11.26406 -0.531412 -0.725352 1.276151
2.12600 4.26732 4.55778 -0.077547 0.019672 -0.058068
1.88649 3.95684 12.03947 0.013680 -0.036267 0.046756
2.56083 0.70821 8.35057 0.034835 -0.000451 -0.027103
1.46142 0.70900 14.92675 0.007796 0.022948 -0.057440
0.09234 1.43359 7.87808 -0.018991 0.028297 -0.044738
8.74043 2.26078 15.42454 -0.012084 0.015260 0.100709
0.45069 5.09392 2.57366 0.005701 -0.002411 -0.019231
0.64666 5.15975 10.10701 -0.244898 0.133804 -0.359825
2.96019 7.25541 6.28748 -0.027733 0.086545 -0.075122
3.62069 6.70597 13.12843 0.038145 -0.067813 0.022795
1.57142 7.45479 2.50207 0.002236 -0.012117 -0.033771
1.35941 7.60751 9.65855 -0.023878 0.099074 0.080040
4.06550 9.69238 6.28906 0.015894 -0.065346 -0.047506
3.64289 9.20473 13.86242 0.001439 0.038236 0.061824
4.59993 7.91068 4.35144 0.062450 0.008604 -0.050408
4.24174 8.50351 11.33393 0.309443 0.217277 -0.398976
2.23129 9.13437 4.50555 -0.073644 0.022751 -0.059653
1.77175 8.45982 12.18114 0.018370 0.017611 -0.008156
2.65578 5.64968 8.40041 0.015431 0.021378 -0.055832
0.23574 6.28246 7.66394 0.010178 0.049282 -0.059449
9.00704 5.28011 15.90146 -0.139105 0.074364 0.028833
5.39286 9.64919 2.45196 0.026308 -0.017964 -0.029012
5.56414 0.80571 10.34677 0.075021 -0.034294 0.236684
7.92117 1.92295 6.01240 -0.023216 0.067080 -0.032076
7.60549 1.96658 13.04107 0.026443 0.035406 0.054257
6.29447 2.33133 2.54012 -0.008105 -0.005397 -0.032656
6.37552 3.18754 9.61375 0.069555 -0.061935 0.188992
8.52188 4.35878 6.64657 -0.005057 -0.109496 -0.091378
8.94255 4.18997 13.73232 0.006653 -0.005341 0.055809
9.45771 3.23266 4.35854 0.092261 -0.015666 -0.078965
9.17844 3.20512 11.41567 1.081417 -0.331804 -1.699092
6.93539 3.97313 4.56129 -0.068157 0.020549 -0.053113
6.84161 4.26402 12.05305 -0.004413 -0.009970 -0.005758
7.34988 0.97375 8.43341 -0.086265 0.026873 0.054896
6.47490 1.05606 15.31281 -0.116572 0.124539 -0.022555
4.90850 1.83569 7.92020 0.033816 0.014408 0.046239
3.80337 1.48457 15.52703 0.093313 0.052211 -0.054519
5.35614 4.78866 2.48025 0.013254 0.010416 -0.047012
5.68422 5.66589 10.26642 -0.200294 0.034966 -0.337712
8.00619 6.80270 5.89388 -0.014756 0.079246 -0.073595
8.04189 7.00948 13.76280 0.026771 0.031365 0.062250
6.33458 7.19421 2.52223 0.012202 0.003698 -0.030416
6.27448 8.11851 9.63065 -0.020455 0.114114 -0.071541
8.62408 9.22829 6.60010 0.006725 -0.073893 -0.062570
8.56058 9.54145 13.94302 0.142492 0.033446 -0.004284
9.55504 8.15649 4.28762 0.093306 -0.005491 -0.074215
9.08290 8.09782 11.38952 -1.006710 0.302121 2.118303
7.03777 8.88650 4.49301 -0.084630 0.050602 -0.077582
6.70616 8.84446 12.16563 0.142537 -0.010478 0.085545
7.51958 6.08489 8.43223 0.016264 -0.018190 -0.045281
6.46464 5.73761 15.56554 0.032715 0.040121 0.099453
5.02470 6.66391 7.83341 -0.042186 0.013005 -0.094081
3.94370 5.91072 15.76001 0.112875 -0.069952 -0.182882
5.36654 3.41540 16.35140 -0.007058 -0.067294 -0.055330
5.26164 2.70895 13.71107 0.007021 -0.082754 0.120562
8.16387 7.66301 16.39743 -0.018374 -0.011801 0.044382
1.16923 3.60205 15.76098 0.015449 -0.051349 0.018842
1.56941 6.33357 14.64153 -0.137235 0.035608 0.006474
7.03723 4.54313 17.91010 0.187509 -0.109305 0.119329
4.77093 5.66439 17.93570 0.010025 -0.030726 -0.283983
0.96103 1.11568 2.52083 -0.000310 -0.002703 0.005275
1.90207 2.92574 1.70741 0.007061 -0.012047 0.017956
0.89076 5.98822 2.57460 -0.000042 -0.007148 0.010445
2.00258 7.70348 1.66802 0.001165 -0.010175 0.033755
5.72800 0.84158 2.53904 0.001621 -0.012048 -0.012353
6.67070 2.59686 1.68494 0.001564 -0.006038 0.022698
5.73064 5.71084 2.54542 0.005889 -0.005595 0.007932
6.72419 7.44694 1.66909 0.008083 -0.013554 0.029930
5.95295 2.24847 13.18229 0.009562 0.048397 -0.004289
0.77946 0.15399 14.50157 -0.015865 -0.011876 -0.009078
7.52697 8.39609 16.33538 0.065751 0.021548 0.044370
1.43776 2.66023 15.78967 0.055942 0.012712 0.013193
1.09408 5.99785 15.42484 -0.028235 0.022519 -0.036637
7.79537 5.14481 17.93047 0.209248 0.046506 -0.018307
5.15787 5.67612 18.82082 0.158351 -0.077884 0.284129
3.61880 6.36726 16.54680 -0.163167 0.189770 0.201995
-----------------------------------------------------------------------------------
total drift: 0.002109 -0.014768 0.033540
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4008086408 eV
energy without entropy= -846.5483858005 energy(sigma->0) = -846.45000103
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.984 0.501 2.116
4 0.627 0.982 0.504 2.113
5 0.625 1.000 0.533 2.158
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.477 2.016
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.995 0.509 2.135
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 0.999 0.528 2.154
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.474 2.042
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.520 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.457 2.006
25 0.629 0.983 0.501 2.112
26 0.616 0.968 0.504 2.088
27 0.617 0.981 0.519 2.116
28 0.597 0.880 0.421 1.898
29 0.623 0.957 0.475 2.055
30 0.622 0.961 0.483 2.065
31 0.610 0.922 0.454 1.986
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 1.237 2.977 0.006 4.220
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 3.006 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.239 3.006 0.006 4.251
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.240
47 1.236 2.964 0.006 4.206
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 2.994 0.006 4.238
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 2.985 0.007 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.952 0.006 4.198
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 1.243 2.987 0.007 4.237
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.949 0.006 4.195
77 1.231 3.006 0.005 4.241
78 1.243 2.970 0.007 4.220
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 2.959 0.004 4.192
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 2.949 0.005 4.187
87 1.229 3.008 0.004 4.242
88 1.238 2.951 0.005 4.195
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.215
91 1.231 3.009 0.005 4.244
92 1.239 2.971 0.006 4.217
93 1.230 3.008 0.005 4.243
94 1.240 2.991 0.010 4.241
95 1.227 3.000 0.004 4.231
96 1.247 2.975 0.011 4.232
97 1.245 2.951 0.011 4.207
98 1.246 2.957 0.011 4.214
99 1.243 2.965 0.011 4.219
100 1.246 2.951 0.011 4.207
101 1.248 2.947 0.011 4.206
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.161
116 0.156 0.006 0.000 0.163
117 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 108.13 239.28 16.09 363.50
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1076.595
User time (sec): 867.676
System time (sec): 208.919
Elapsed time (sec): 1077.336
Maximum memory used (kb): 945708.
Average memory used (kb): N/A
Minor page faults: 314263
Major page faults: 0
Voluntary context switches: 25451