iterations/neb0_image07_iter84_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.02 05:02:34
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 1.65
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.347 0.537- 39 1.63 43 1.64 35 1.66 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 0.316 0.594 0.613- 39 1.61 99 1.63 51 1.64 94 1.64
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 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 0.340 0.842 0.539- 51 1.61 57 1.61 59 1.63 55 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.662 0.654- 92 1.63 97 1.64 82 1.67 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.73
29 0.963 0.390 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.538 0.226 0.653- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.597 0.504 0.719- 95 1.64 92 1.66 101 1.67 100 1.69
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.304 0.186 0.551- 3 1.64 7 1.66
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.351 0.439 0.595- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.405 0.514- 5 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.149 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.659- 17 1.65 29 1.67
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 0.371 0.687 0.560- 14 1.61 10 1.64
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.63 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.869 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.924 0.543 0.679- 29 1.67 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.780 0.203 0.557- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.917 0.431 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.438 0.514- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.663 0.109 0.653- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.390 0.153 0.662- 30 1.63 3 1.65
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.826 0.720 0.587- 28 1.66 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.880 0.980 0.595- 17 1.66 28 1.73
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.70
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.664 0.592 0.665- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.606 0.673- 117 0.97 10 1.64
95 0.552 0.351 0.698- 30 1.61 31 1.64
96 0.539 0.278 0.585- 110 0.99 30 1.65
97 0.840 0.787 0.700- 112 0.97 24 1.64
98 0.120 0.370 0.673- 113 0.98 29 1.63
99 0.160 0.651 0.625- 114 0.97 10 1.63
100 0.726 0.468 0.765- 115 0.97 31 1.69
101 0.490 0.578 0.765- 116 0.98 31 1.67
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.611 0.232 0.563- 96 0.99
111 0.079 0.015 0.619- 45 0.98
112 0.776 0.863 0.698- 97 0.97
113 0.149 0.274 0.674- 98 0.98
114 0.112 0.616 0.658- 99 0.97
115 0.805 0.529 0.764- 100 0.97
116 0.532 0.582 0.804- 101 0.98
117 0.369 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
0.301862960 0.088769810 0.608778870
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342371000 0.347344510 0.536688620
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.315877270 0.594164820 0.613471000
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340410690 0.841509080 0.538765680
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.808792530 0.125467580 0.618148070
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833620260 0.354260630 0.536029740
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.813343610 0.662012780 0.654033910
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835640600 0.856597070 0.545542180
0.963068350 0.390435080 0.650931020
0.537877260 0.226330170 0.652660960
0.597017570 0.504157960 0.719052380
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303760710 0.185774960 0.551494390
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.350633550 0.438763670 0.594914740
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193890040 0.405384150 0.513968110
0.262802610 0.072679470 0.356440280
0.149182370 0.072839820 0.636685320
0.009476160 0.147120430 0.336272340
0.895971570 0.233367180 0.658784830
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.371397180 0.687068120 0.560076650
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373699260 0.943518370 0.592110870
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.181921020 0.869151120 0.519827050
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.923817400 0.543350070 0.678652120
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.779965740 0.203009780 0.556974450
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917248680 0.430809380 0.586121430
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702009480 0.437748130 0.514402540
0.754273190 0.099930330 0.359976310
0.663211170 0.108837580 0.653411990
0.503729170 0.188385610 0.338070050
0.389726210 0.153303550 0.662431590
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.826481060 0.720063160 0.587397310
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.879652220 0.980249540 0.595082690
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688682810 0.907873310 0.519348850
0.771688900 0.624455430 0.359925960
0.664254810 0.591505530 0.665161860
0.515654500 0.683876040 0.334365410
0.404748380 0.606264560 0.672591860
0.551644390 0.350536470 0.697560020
0.539047290 0.277779900 0.585412660
0.839549630 0.786805640 0.699997740
0.120173740 0.370385890 0.672908170
0.160430710 0.650715880 0.625062680
0.725755650 0.467552540 0.764901480
0.490103710 0.578187200 0.765349730
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
0.610923050 0.232409180 0.562651930
0.078598750 0.015409410 0.618984200
0.775692760 0.863174850 0.698429890
0.149029680 0.274207760 0.674149660
0.112365810 0.615777070 0.658392520
0.804697270 0.528770480 0.763599610
0.531738050 0.581501240 0.803577330
0.369150050 0.653473060 0.706128000
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
0.30186296 0.08876981 0.60877887
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34237100 0.34734451 0.53668862
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31587727 0.59416482 0.61347100
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34041069 0.84150908 0.53876568
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80879253 0.12546758 0.61814807
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83362026 0.35426063 0.53602974
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81334361 0.66201278 0.65403391
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83564060 0.85659707 0.54554218
0.96306835 0.39043508 0.65093102
0.53787726 0.22633017 0.65266096
0.59701757 0.50415796 0.71905238
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30376071 0.18577496 0.55149439
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35063355 0.43876367 0.59491474
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19389004 0.40538415 0.51396811
0.26280261 0.07267947 0.35644028
0.14918237 0.07283982 0.63668532
0.00947616 0.14712043 0.33627234
0.89597157 0.23336718 0.65878483
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37139718 0.68706812 0.56007665
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37369926 0.94351837 0.59211087
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18192102 0.86915112 0.51982705
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92381740 0.54335007 0.67865212
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.77996574 0.20300978 0.55697445
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91724868 0.43080938 0.58612143
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70200948 0.43774813 0.51440254
0.75427319 0.09993033 0.35997631
0.66321117 0.10883758 0.65341199
0.50372917 0.18838561 0.33807005
0.38972621 0.15330355 0.66243159
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82648106 0.72006316 0.58739731
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87965222 0.98024954 0.59508269
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68868281 0.90787331 0.51934885
0.77168890 0.62445543 0.35992596
0.66425481 0.59150553 0.66516186
0.51565450 0.68387604 0.33436541
0.40474838 0.60626456 0.67259186
0.55164439 0.35053647 0.69756002
0.53904729 0.27777990 0.58541266
0.83954963 0.78680564 0.69999774
0.12017374 0.37038589 0.67290817
0.16043071 0.65071588 0.62506268
0.72575565 0.46755254 0.76490148
0.49010371 0.57818720 0.76534973
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
0.61092305 0.23240918 0.56265193
0.07859875 0.01540941 0.61898420
0.77569276 0.86317485 0.69842989
0.14902968 0.27420776 0.67414966
0.11236581 0.61577707 0.65839252
0.80469727 0.52877048 0.76359961
0.53173805 0.58150124 0.80357733
0.36915005 0.65347306 0.70612800
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94144928 0.86500143 14.26227656
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33617258 3.38463606 12.57336925
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.07800920 5.78973214 14.37220228
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.31707069 8.19993376 12.62202995
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88113323 1.22259625 14.48177518
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12306257 3.45202894 12.55793322
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92548041 6.45086437 15.32249715
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14274941 8.34695596 12.78078762
9.38444618 3.80452436 15.24980364
5.24124814 2.20543360 15.29033212
5.81753025 4.91267649 16.84572906
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95994156 1.81025066 12.92023409
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.41668551 4.27545360 13.93747216
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88932659 3.95019288 12.04108041
2.56083273 0.70821201 8.35056882
1.45368075 0.70977451 14.91605994
0.09233874 1.43358855 7.87808077
8.73063369 2.27400448 15.43380019
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.61901297 6.69501162 13.12129653
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64144517 9.19394492 13.87178399
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77269663 8.46928664 12.17834178
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.00197237 5.29457695 15.89924470
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.60023576 1.97819226 13.04861918
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.93796466 4.19794446 13.73146530
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84060502 4.26555786 12.05125810
7.34987933 0.97375311 8.43340980
6.46254187 1.06054821 15.30792701
4.90849823 1.83568967 7.92019695
3.79761690 1.49383885 15.51923531
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.05349592 7.01652585 13.76135621
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.57161272 9.55186520 13.94140683
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71074568 8.84660805 12.16713867
7.51958358 6.08489354 8.43223021
6.47271143 5.76381917 15.58319920
5.02470246 6.66390697 7.83340583
3.94399773 5.90763588 15.75726687
5.37539946 3.41573954 16.34221293
5.25264929 2.70677624 13.71486047
8.18084025 7.66688593 16.39932305
1.17101138 3.60915864 15.76467728
1.56328818 6.34078376 14.64376845
7.07199530 4.55598157 17.91986710
4.77572738 5.63404110 17.93036856
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
5.95302969 2.26466942 13.18162937
0.76589137 0.15015422 14.50136376
7.55859848 8.41105195 16.36259197
1.45219289 2.67196816 15.79376251
1.09492841 6.00032882 15.42460927
7.84122770 5.15250876 17.88936731
5.18142572 5.66633416 18.82595254
3.59711622 6.36765061 16.54294082
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4237370E+04 (-0.2386252E+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 = 46038.99919553
-Hartree energ DENC = -76146.72204372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01854340
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01808940
eigenvalues EBANDS = -1927.96797054
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.36955168 eV
energy without entropy = 4237.38764108 energy(sigma->0) = 4237.37558148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4666267E+04 (-0.4568253E+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 = 46038.99919553
-Hartree energ DENC = -76146.72204372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01854340
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01420999
eigenvalues EBANDS = -6594.26755425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.89773264 eV
energy without entropy = -428.91194263 energy(sigma->0) = -428.90246930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138646E+03 (-0.5116470E+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 = 46038.99919553
-Hartree energ DENC = -76146.72204372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01854340
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04240362
eigenvalues EBANDS = -7108.16039156
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.76237632 eV
energy without entropy = -942.80477994 energy(sigma->0) = -942.77651086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1224504E+02 (-0.1220043E+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 = 46038.99919553
-Hartree energ DENC = -76146.72204372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01854340
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04587384
eigenvalues EBANDS = -7120.40890637
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.00742091 eV
energy without entropy = -955.05329475 energy(sigma->0) = -955.02271219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3951307E+00 (-0.3946025E+00)
number of electron 560.0000029 magnetization
augmentation part 51.8870735 magnetization
Broyden mixing:
rms(total) = 0.81172E+01 rms(broyden)= 0.81116E+01
rms(prec ) = 0.84293E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -76146.72204372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01854340
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04474694
eigenvalues EBANDS = -7120.80291018
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.40255162 eV
energy without entropy = -955.44729856 energy(sigma->0) = -955.41746727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080407E+03 (-0.4704883E+02)
number of electron 560.0000024 magnetization
augmentation part 42.2481620 magnetization
Broyden mixing:
rms(total) = 0.37585E+01 rms(broyden)= 0.37562E+01
rms(prec ) = 0.37922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -77464.79760452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.83228607
PAW double counting = 45864.40509786 -45467.75930165
entropy T*S EENTRO = 0.11448181
eigenvalues EBANDS = -5754.87317207
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.36184598 eV
energy without entropy = -847.47632779 energy(sigma->0) = -847.40000659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4091362E+00 (-0.1445994E+01)
number of electron 560.0000027 magnetization
augmentation part 41.5624957 magnetization
Broyden mixing:
rms(total) = 0.14655E+01 rms(broyden)= 0.14652E+01
rms(prec ) = 0.14950E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
1.2740 1.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -77688.47779269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.94269542
PAW double counting = 65450.79177671 -65053.82755438
entropy T*S EENTRO = 0.06978240
eigenvalues EBANDS = -5542.16798378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95270980 eV
energy without entropy = -847.02249220 energy(sigma->0) = -846.97597060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.4065140E+00 (-0.1379460E+00)
number of electron 560.0000026 magnetization
augmentation part 41.7757827 magnetization
Broyden mixing:
rms(total) = 0.61777E+00 rms(broyden)= 0.61773E+00
rms(prec ) = 0.63588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4918
1.0617 1.0617 2.3519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -77792.52580847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.89425012
PAW double counting = 75357.52294198 -74960.58984471
entropy T*S EENTRO = 0.02389170
eigenvalues EBANDS = -5441.58799297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54619583 eV
energy without entropy = -846.57008753 energy(sigma->0) = -846.55415973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6901960E-01 (-0.5705646E-01)
number of electron 560.0000027 magnetization
augmentation part 41.7156828 magnetization
Broyden mixing:
rms(total) = 0.12097E+00 rms(broyden)= 0.12092E+00
rms(prec ) = 0.13465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.4573 1.3620 1.0261 1.0261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -77914.24936251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21693200
PAW double counting = 82737.67148349 -82341.25807837
entropy T*S EENTRO = 0.02663203
eigenvalues EBANDS = -5324.60114938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47717623 eV
energy without entropy = -846.50380826 energy(sigma->0) = -846.48605357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.2948501E-01 (-0.1632290E-01)
number of electron 560.0000024 magnetization
augmentation part 41.6605852 magnetization
Broyden mixing:
rms(total) = 0.12808E+00 rms(broyden)= 0.12743E+00
rms(prec ) = 0.14826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
2.4906 1.4211 1.0077 1.0077 0.3978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -77952.55623793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27398322
PAW double counting = 82850.60541080 -82454.21071631
entropy T*S EENTRO = 0.10127577
eigenvalues EBANDS = -5287.37777329
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44769122 eV
energy without entropy = -846.54896699 energy(sigma->0) = -846.48144981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.1719413E-01 (-0.2284766E-02)
number of electron 560.0000026 magnetization
augmentation part 41.6676383 magnetization
Broyden mixing:
rms(total) = 0.94017E-01 rms(broyden)= 0.93204E-01
rms(prec ) = 0.11063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1706
2.4926 1.5895 0.9833 0.9833 0.7486 0.2263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -77955.61517195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36597294
PAW double counting = 82814.81561590 -82418.39032252
entropy T*S EENTRO = 0.10206761
eigenvalues EBANDS = -5284.42502560
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43049709 eV
energy without entropy = -846.53256470 energy(sigma->0) = -846.46451963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) :-0.4279368E-02 (-0.6508008E-02)
number of electron 560.0000027 magnetization
augmentation part 41.6716249 magnetization
Broyden mixing:
rms(total) = 0.12073E+00 rms(broyden)= 0.12009E+00
rms(prec ) = 0.13958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0513
2.5630 1.3965 1.0530 0.8940 0.8940 0.3388 0.2195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -77964.84440942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42461776
PAW double counting = 82662.28786657 -82265.81685378
entropy T*S EENTRO = 0.11456034
eigenvalues EBANDS = -5275.31692445
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43477646 eV
energy without entropy = -846.54933680 energy(sigma->0) = -846.47296324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) : 0.7089279E-02 (-0.1650431E-01)
number of electron 560.0000024 magnetization
augmentation part 41.6759107 magnetization
Broyden mixing:
rms(total) = 0.11342E+00 rms(broyden)= 0.11246E+00
rms(prec ) = 0.13500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1011
2.5362 1.8714 0.9927 0.9927 0.9774 0.9774 0.3009 0.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -77970.73716170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51092429
PAW double counting = 82741.18800631 -82344.70500404
entropy T*S EENTRO = 0.10733058
eigenvalues EBANDS = -5269.50814914
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42768718 eV
energy without entropy = -846.53501776 energy(sigma->0) = -846.46346404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.1184171E-01 (-0.1337869E-02)
number of electron 560.0000025 magnetization
augmentation part 41.6746399 magnetization
Broyden mixing:
rms(total) = 0.72255E-01 rms(broyden)= 0.71250E-01
rms(prec ) = 0.82446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1117
2.4816 2.4816 1.0378 1.0378 1.0441 1.0441 0.3623 0.3623 0.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -77987.97593492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62645665
PAW double counting = 82457.68888004 -82061.15314056
entropy T*S EENTRO = 0.12648165
eigenvalues EBANDS = -5252.44495485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41584547 eV
energy without entropy = -846.54232712 energy(sigma->0) = -846.45800602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.4429426E-03 (-0.1670618E-02)
number of electron 560.0000025 magnetization
augmentation part 41.6705625 magnetization
Broyden mixing:
rms(total) = 0.73686E-01 rms(broyden)= 0.73558E-01
rms(prec ) = 0.85835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0906
2.5883 2.5883 1.0718 1.0718 0.9930 0.9930 0.7392 0.3525 0.3525 0.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -78001.89725061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72158323
PAW double counting = 82292.52647015 -81895.95470042
entropy T*S EENTRO = 0.13332895
eigenvalues EBANDS = -5238.66120035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41540253 eV
energy without entropy = -846.54873148 energy(sigma->0) = -846.45984551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.3468161E-02 (-0.7393530E-03)
number of electron 560.0000025 magnetization
augmentation part 41.6741764 magnetization
Broyden mixing:
rms(total) = 0.57759E-01 rms(broyden)= 0.57728E-01
rms(prec ) = 0.68725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0953
2.8257 2.5690 1.0959 1.0959 1.0934 1.0934 0.7086 0.7086 0.3516 0.3516
0.1549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -78009.54465589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74974012
PAW double counting = 82265.89401444 -81869.30156741
entropy T*S EENTRO = 0.13490821
eigenvalues EBANDS = -5231.06074035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41193437 eV
energy without entropy = -846.54684257 energy(sigma->0) = -846.45690377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.8151147E-03 (-0.3936128E-03)
number of electron 560.0000025 magnetization
augmentation part 41.6732493 magnetization
Broyden mixing:
rms(total) = 0.34346E-01 rms(broyden)= 0.34286E-01
rms(prec ) = 0.41637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1085
3.0451 2.5367 1.1879 1.1879 1.1613 1.1613 0.8598 0.6523 0.6523 0.3513
0.3513 0.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -78017.27033153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77914288
PAW double counting = 82261.18488453 -81864.58194542
entropy T*S EENTRO = 0.13556006
eigenvalues EBANDS = -5223.37479629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41111925 eV
energy without entropy = -846.54667931 energy(sigma->0) = -846.45630594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.1617835E-02 (-0.3572541E-03)
number of electron 560.0000025 magnetization
augmentation part 41.6744826 magnetization
Broyden mixing:
rms(total) = 0.11501E-01 rms(broyden)= 0.11055E-01
rms(prec ) = 0.15057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1222
3.2397 2.5240 1.5607 1.1815 1.1815 1.0570 1.0018 0.7525 0.7525 0.4769
0.3530 0.3530 0.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -78024.11780175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79588332
PAW double counting = 82280.71093602 -81884.09999610
entropy T*S EENTRO = 0.13637318
eigenvalues EBANDS = -5216.55449826
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41273709 eV
energy without entropy = -846.54911026 energy(sigma->0) = -846.45819481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) :-0.2769604E-02 (-0.1276067E-03)
number of electron 560.0000025 magnetization
augmentation part 41.6748226 magnetization
Broyden mixing:
rms(total) = 0.16089E-01 rms(broyden)= 0.16010E-01
rms(prec ) = 0.18949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1415
3.3428 2.5560 1.8933 1.2731 1.2731 1.0264 1.0264 0.8140 0.8140 0.5993
0.5058 0.3511 0.3511 0.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -78029.88448328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81017777
PAW double counting = 82300.82673330 -81904.21414207
entropy T*S EENTRO = 0.13796570
eigenvalues EBANDS = -5210.80812463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41550669 eV
energy without entropy = -846.55347239 energy(sigma->0) = -846.46149526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2420817E-02 (-0.7827849E-04)
number of electron 560.0000025 magnetization
augmentation part 41.6732766 magnetization
Broyden mixing:
rms(total) = 0.78688E-02 rms(broyden)= 0.78540E-02
rms(prec ) = 0.97385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1745
3.6251 2.6693 2.3896 1.1193 1.1193 1.0408 1.0408 0.9493 0.9493 0.6874
0.6874 0.4819 0.3518 0.3518 0.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -78034.91713103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82372608
PAW double counting = 82320.49095805 -81923.88251809
entropy T*S EENTRO = 0.13973397
eigenvalues EBANDS = -5205.78906301
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41792751 eV
energy without entropy = -846.55766148 energy(sigma->0) = -846.46450550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.2113872E-02 (-0.4141646E-04)
number of electron 560.0000025 magnetization
augmentation part 41.6728117 magnetization
Broyden mixing:
rms(total) = 0.70103E-02 rms(broyden)= 0.70058E-02
rms(prec ) = 0.84798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
4.3838 2.7306 2.4064 1.2057 1.2057 1.2023 1.0432 1.0432 0.8132 0.8132
0.7864 0.5392 0.5061 0.3515 0.3515 0.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -78038.58530966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83140009
PAW double counting = 82338.19535702 -81941.58970121
entropy T*S EENTRO = 0.14029465
eigenvalues EBANDS = -5202.12844880
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42004138 eV
energy without entropy = -846.56033603 energy(sigma->0) = -846.46680626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1395585E-02 (-0.2811770E-04)
number of electron 560.0000025 magnetization
augmentation part 41.6722185 magnetization
Broyden mixing:
rms(total) = 0.41974E-02 rms(broyden)= 0.41864E-02
rms(prec ) = 0.51606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
4.9036 3.0451 2.4788 1.5561 1.2472 1.2472 1.0096 1.0096 0.8902 0.8902
0.7179 0.7179 0.5566 0.4942 0.3515 0.3515 0.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -78041.54988545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83942465
PAW double counting = 82338.69085449 -81942.08583210
entropy T*S EENTRO = 0.14127037
eigenvalues EBANDS = -5199.17363544
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42143696 eV
energy without entropy = -846.56270733 energy(sigma->0) = -846.46852709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1062669E-02 (-0.1120413E-04)
number of electron 560.0000025 magnetization
augmentation part 41.6722904 magnetization
Broyden mixing:
rms(total) = 0.24609E-02 rms(broyden)= 0.24464E-02
rms(prec ) = 0.29934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3226
5.9758 2.9066 2.5014 1.7991 1.0230 1.0230 1.2055 1.2055 1.1404 0.9791
0.7470 0.7470 0.6041 0.6041 0.1550 0.3515 0.3515 0.4875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -78043.01012472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83946662
PAW double counting = 82341.37556599 -81944.77310722
entropy T*S EENTRO = 0.14140789
eigenvalues EBANDS = -5197.71207471
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42249963 eV
energy without entropy = -846.56390752 energy(sigma->0) = -846.46963560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.4821077E-03 (-0.4887768E-05)
number of electron 560.0000025 magnetization
augmentation part 41.6722402 magnetization
Broyden mixing:
rms(total) = 0.17837E-02 rms(broyden)= 0.17717E-02
rms(prec ) = 0.21078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
6.6906 2.8562 2.6667 2.2363 1.3745 1.1658 1.1658 1.0545 1.0545 0.8737
0.8737 0.7566 0.7566 0.7264 0.1550 0.3515 0.3515 0.5783 0.4932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -78044.13945296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84303111
PAW double counting = 82337.34364769 -81940.74079941
entropy T*S EENTRO = 0.14166397
eigenvalues EBANDS = -5196.58743865
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42298174 eV
energy without entropy = -846.56464571 energy(sigma->0) = -846.47020306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.2666554E-03 (-0.2021371E-05)
number of electron 560.0000025 magnetization
augmentation part 41.6724007 magnetization
Broyden mixing:
rms(total) = 0.67619E-03 rms(broyden)= 0.66902E-03
rms(prec ) = 0.85104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4220
7.3534 2.9041 2.9041 2.3800 1.6175 1.2059 1.2059 0.9578 0.9578 1.0544
1.0544 0.7915 0.7915 0.6750 0.6750 0.1550 0.3515 0.3515 0.5580 0.4948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -78044.31155732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84162415
PAW double counting = 82336.02579678 -81939.42247070
entropy T*S EENTRO = 0.14149583
eigenvalues EBANDS = -5196.41450365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42324840 eV
energy without entropy = -846.56474422 energy(sigma->0) = -846.47041367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.1240735E-03 (-0.1601021E-05)
number of electron 560.0000025 magnetization
augmentation part 41.6725176 magnetization
Broyden mixing:
rms(total) = 0.62078E-03 rms(broyden)= 0.61856E-03
rms(prec ) = 0.70787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
7.4052 2.9963 2.6965 2.1862 2.1862 1.2348 1.2348 0.8895 0.8895 1.0707
1.0707 1.0223 1.0223 0.7378 0.7378 0.1550 0.3515 0.3515 0.6004 0.6004
0.4932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -78044.47629952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84132694
PAW double counting = 82335.89673969 -81939.29295118
entropy T*S EENTRO = 0.14145910
eigenvalues EBANDS = -5196.25001401
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42337247 eV
energy without entropy = -846.56483157 energy(sigma->0) = -846.47052550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4326674E-04 (-0.6148600E-06)
number of electron 560.0000025 magnetization
augmentation part 41.6724293 magnetization
Broyden mixing:
rms(total) = 0.41909E-03 rms(broyden)= 0.41877E-03
rms(prec ) = 0.48590E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
7.5214 3.4632 2.5549 2.5549 2.5680 1.3104 1.3104 0.9076 0.9076 1.0586
1.0586 0.9949 0.9949 0.7731 0.7731 0.1550 0.6863 0.6863 0.3515 0.3515
0.5727 0.4936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -78044.52656716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84240195
PAW double counting = 82336.86118931 -81940.25749749
entropy T*S EENTRO = 0.14147842
eigenvalues EBANDS = -5196.20078729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42341574 eV
energy without entropy = -846.56489415 energy(sigma->0) = -846.47057521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3195220E-04 (-0.2837993E-06)
number of electron 560.0000025 magnetization
augmentation part 41.6724292 magnetization
Broyden mixing:
rms(total) = 0.53515E-03 rms(broyden)= 0.53299E-03
rms(prec ) = 0.63426E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
7.8387 3.7445 2.5412 2.5302 2.5302 1.3058 1.3058 1.0469 1.0469 1.0879
1.0879 0.9222 0.9222 0.8346 0.8346 0.7640 0.7640 0.1550 0.3515 0.3515
0.6445 0.4934 0.5847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -78044.52713378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84211838
PAW double counting = 82337.33537376 -81940.73162820
entropy T*S EENTRO = 0.14142219
eigenvalues EBANDS = -5196.19996656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42344769 eV
energy without entropy = -846.56486988 energy(sigma->0) = -846.47058842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.7404655E-05 (-0.1763661E-06)
number of electron 560.0000025 magnetization
augmentation part 41.6724292 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.99919553
-Hartree energ DENC = -78044.54258063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84213596
PAW double counting = 82337.05031932 -81940.44657409
entropy T*S EENTRO = 0.14141930
eigenvalues EBANDS = -5196.18454148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42345509 eV
energy without entropy = -846.56487439 energy(sigma->0) = -846.47059486
--------------------------------------------------------------------------------------------------------
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 -90.0953 2 -90.1145 3 -90.1573 4 -89.9089 5 -89.9396
6 -90.1008 7 -90.2478 8 -90.0432 9 -90.0618 10 -89.7185
11 -89.9090 12 -90.2334 13 -90.0985 14 -90.0903 15 -90.2322
16 -90.0757 17 -91.0184 18 -89.9125 19 -90.1979 20 -90.0666
21 -90.2750 22 -90.0144 23 -89.9908 24 -90.5279 25 -89.9140
26 -90.3525 27 -90.0795 28 -91.1287 29 -90.6473 30 -90.4762
31 -90.3166 32 -75.4622 33 -76.0865 34 -75.9861 35 -76.0131
36 -76.4547 37 -75.9424 38 -75.9767 39 -75.5974 40 -75.9794
41 -76.1251 42 -75.9996 43 -75.6753 44 -75.9786 45 -76.2023
46 -75.9562 47 -76.5208 48 -75.4440 49 -75.9275 50 -75.9379
51 -75.9087 52 -76.4417 53 -76.0743 54 -75.9977 55 -76.1336
56 -75.9857 57 -76.1107 58 -75.9957 59 -76.1977 60 -75.9330
61 -75.8982 62 -76.3717 63 -75.4505 64 -76.2808 65 -75.9458
66 -76.7389 67 -76.4863 68 -76.2157 69 -75.9379 70 -76.3888
71 -75.9967 72 -76.2219 73 -75.9906 74 -76.3594 75 -76.0251
76 -76.5527 77 -76.0722 78 -76.1943 79 -75.4477 80 -75.8792
81 -75.9231 82 -76.4185 83 -76.4918 84 -76.0009 85 -75.9779
86 -76.7078 87 -76.0075 88 -76.3478 89 -76.0036 90 -76.2799
91 -75.9440 92 -75.9943 93 -75.9607 94 -76.0473 95 -76.3064
96 -76.3106 97 -76.1598 98 -76.2050 99 -75.7439 100 -75.7060
101 -76.0656 102 -38.9410 103 -40.6836 104 -38.9543 105 -40.6639
106 -38.9231 107 -40.7086 108 -38.9407 109 -40.7165 110 -40.2475
111 -40.1693 112 -40.4736 113 -40.0882 114 -39.9336 115 -39.9545
116 -40.1166 117 -40.0829
E-fermi : -2.2945 XC(G=0): -6.1312 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2174 2.00000
2 -21.6877 2.00000
3 -21.6468 2.00000
4 -21.5359 2.00000
5 -21.5071 2.00000
6 -21.3943 2.00000
7 -21.3831 2.00000
8 -21.3356 2.00000
9 -21.3029 2.00000
10 -21.2789 2.00000
11 -21.2685 2.00000
12 -21.2492 2.00000
13 -21.1979 2.00000
14 -21.0949 2.00000
15 -21.0813 2.00000
16 -20.9687 2.00000
17 -20.9346 2.00000
18 -20.9173 2.00000
19 -20.8453 2.00000
20 -20.8183 2.00000
21 -20.7685 2.00000
22 -20.7595 2.00000
23 -20.7374 2.00000
24 -20.7040 2.00000
25 -20.6071 2.00000
26 -20.5318 2.00000
27 -20.4573 2.00000
28 -20.4179 2.00000
29 -20.3619 2.00000
30 -20.3292 2.00000
31 -20.2972 2.00000
32 -20.2724 2.00000
33 -20.2605 2.00000
34 -20.2044 2.00000
35 -20.1729 2.00000
36 -20.1190 2.00000
37 -20.1057 2.00000
38 -20.0830 2.00000
39 -20.0559 2.00000
40 -20.0444 2.00000
41 -20.0324 2.00000
42 -19.9693 2.00000
43 -19.9465 2.00000
44 -19.9158 2.00000
45 -19.8930 2.00000
46 -19.8475 2.00000
47 -19.8405 2.00000
48 -19.8098 2.00000
49 -19.7581 2.00000
50 -19.7379 2.00000
51 -19.7347 2.00000
52 -19.7280 2.00000
53 -19.7053 2.00000
54 -19.6803 2.00000
55 -19.6654 2.00000
56 -19.6626 2.00000
57 -19.6609 2.00000
58 -19.6544 2.00000
59 -19.6351 2.00000
60 -19.6279 2.00000
61 -19.6228 2.00000
62 -19.6113 2.00000
63 -19.6083 2.00000
64 -19.5948 2.00000
65 -19.5787 2.00000
66 -19.5656 2.00000
67 -19.5537 2.00000
68 -19.5430 2.00000
69 -19.5331 2.00000
70 -19.3831 2.00000
71 -11.5375 2.00000
72 -11.1155 2.00000
73 -11.0362 2.00000
74 -10.7954 2.00000
75 -10.7607 2.00000
76 -10.7245 2.00000
77 -10.7126 2.00000
78 -10.6704 2.00000
79 -10.6212 2.00000
80 -10.5507 2.00000
81 -10.3453 2.00000
82 -9.9553 2.00000
83 -9.9393 2.00000
84 -9.9234 2.00000
85 -9.7883 2.00000
86 -9.7837 2.00000
87 -9.7462 2.00000
88 -9.7312 2.00000
89 -9.6835 2.00000
90 -9.6055 2.00000
91 -9.5518 2.00000
92 -9.2895 2.00000
93 -9.0272 2.00000
94 -8.8946 2.00000
95 -8.8802 2.00000
96 -8.7865 2.00000
97 -8.7494 2.00000
98 -8.7321 2.00000
99 -8.6885 2.00000
100 -8.6428 2.00000
101 -8.5633 2.00000
102 -8.5061 2.00000
103 -8.4598 2.00000
104 -8.3338 2.00000
105 -8.2926 2.00000
106 -8.2542 2.00000
107 -8.1678 2.00000
108 -8.1173 2.00000
109 -8.0157 2.00000
110 -8.0042 2.00000
111 -7.9998 2.00000
112 -7.9745 2.00000
113 -7.9109 2.00000
114 -7.8865 2.00000
115 -7.8678 2.00000
116 -7.8325 2.00000
117 -7.8130 2.00000
118 -7.7948 2.00000
119 -7.7586 2.00000
120 -7.7216 2.00000
121 -7.6973 2.00000
122 -7.6654 2.00000
123 -7.6538 2.00000
124 -7.6057 2.00000
125 -7.5811 2.00000
126 -7.5388 2.00000
127 -7.5174 2.00000
128 -7.4964 2.00000
129 -7.4625 2.00000
130 -7.4605 2.00000
131 -7.4008 2.00000
132 -7.3815 2.00000
133 -7.3393 2.00000
134 -7.3327 2.00000
135 -7.3216 2.00000
136 -7.2500 2.00000
137 -7.2016 2.00000
138 -7.1752 2.00000
139 -7.0136 2.00000
140 -6.9429 2.00000
141 -6.7403 2.00000
142 -6.3770 2.00000
143 -6.0544 2.00000
144 -5.8546 2.00000
145 -5.7256 2.00000
146 -5.7033 2.00000
147 -5.6476 2.00000
148 -5.5955 2.00000
149 -5.5214 2.00000
150 -5.4911 2.00000
151 -5.4420 2.00000
152 -5.4123 2.00000
153 -5.3801 2.00000
154 -5.3452 2.00000
155 -5.3256 2.00000
156 -5.2910 2.00000
157 -5.2838 2.00000
158 -5.2686 2.00000
159 -5.2396 2.00000
160 -5.2267 2.00000
161 -5.2254 2.00000
162 -5.1773 2.00000
163 -5.1481 2.00000
164 -5.1268 2.00000
165 -5.1084 2.00000
166 -5.0981 2.00000
167 -5.0865 2.00000
168 -5.0089 2.00000
169 -4.9894 2.00000
170 -4.9539 2.00000
171 -4.9211 2.00000
172 -4.9084 2.00000
173 -4.8836 2.00000
174 -4.8489 2.00000
175 -4.8230 2.00000
176 -4.8177 2.00000
177 -4.7905 2.00000
178 -4.7569 2.00000
179 -4.7089 2.00000
180 -4.7053 2.00000
181 -4.6741 2.00000
182 -4.6495 2.00000
183 -4.6434 2.00000
184 -4.6165 2.00000
185 -4.5835 2.00000
186 -4.5640 2.00000
187 -4.5547 2.00000
188 -4.5389 2.00000
189 -4.5344 2.00000
190 -4.5151 2.00000
191 -4.4984 2.00000
192 -4.4480 2.00000
193 -4.4246 2.00000
194 -4.4184 2.00000
195 -4.3974 2.00000
196 -4.3923 2.00000
197 -4.3517 2.00000
198 -4.3393 2.00000
199 -4.3175 2.00000
200 -4.2740 2.00000
201 -4.2475 2.00000
202 -4.2256 2.00000
203 -4.1914 2.00000
204 -4.1628 2.00000
205 -4.1425 2.00000
206 -4.1399 2.00000
207 -4.1078 2.00000
208 -4.0859 2.00000
209 -4.0815 2.00000
210 -4.0633 2.00000
211 -4.0447 2.00000
212 -4.0210 2.00000
213 -3.9880 2.00000
214 -3.9366 2.00000
215 -3.9055 2.00000
216 -3.8722 2.00000
217 -3.8652 2.00000
218 -3.8032 2.00000
219 -3.7999 2.00000
220 -3.7695 2.00000
221 -3.7666 2.00000
222 -3.7526 2.00000
223 -3.7379 2.00000
224 -3.6921 2.00000
225 -3.6704 2.00000
226 -3.6458 2.00000
227 -3.6242 2.00000
228 -3.6079 2.00000
229 -3.5933 2.00000
230 -3.5809 2.00000
231 -3.5573 2.00000
232 -3.5457 2.00000
233 -3.5339 2.00000
234 -3.5261 2.00000
235 -3.4824 2.00000
236 -3.4386 2.00000
237 -3.4152 2.00000
238 -3.4047 2.00000
239 -3.3948 2.00000
240 -3.3632 2.00000
241 -3.3569 2.00000
242 -3.3295 2.00000
243 -3.2918 2.00000
244 -3.2807 2.00000
245 -3.2665 2.00000
246 -3.2203 2.00000
247 -3.2016 2.00000
248 -3.1803 2.00000
249 -3.1584 2.00000
250 -3.1445 2.00000
251 -3.1207 2.00000
252 -3.1058 2.00000
253 -3.0790 2.00000
254 -3.0654 2.00000
255 -3.0457 2.00000
256 -3.0091 2.00001
257 -2.9885 2.00001
258 -2.9571 2.00003
259 -2.9536 2.00003
260 -2.9487 2.00004
261 -2.9351 2.00006
262 -2.9010 2.00016
263 -2.8780 2.00029
264 -2.8695 2.00037
265 -2.8493 2.00063
266 -2.8319 2.00097
267 -2.7664 2.00424
268 -2.7342 2.00799
269 -2.7100 2.01235
270 -2.6593 2.02704
271 -2.6536 2.02922
272 -2.5917 2.05656
273 -2.5515 2.06988
274 -2.5359 2.07082
275 -2.5023 2.05744
276 -2.4879 2.04272
277 -2.4479 1.96215
278 -2.4407 1.94028
279 -2.4028 1.78392
280 -2.3852 1.68697
281 2.6439 -0.00000
282 3.1248 0.00000
283 3.6603 0.00000
284 4.0236 0.00000
285 4.3851 0.00000
286 4.4101 0.00000
287 4.4793 0.00000
288 4.5643 0.00000
289 4.6335 0.00000
290 4.8406 0.00000
291 4.9433 0.00000
292 5.0451 0.00000
293 5.1200 0.00000
294 5.2998 0.00000
295 5.3058 0.00000
296 5.3846 0.00000
297 5.4039 0.00000
298 5.4485 0.00000
299 5.5200 0.00000
300 5.5414 0.00000
301 5.5999 0.00000
302 5.7034 0.00000
303 5.7728 0.00000
304 5.8388 0.00000
305 5.8530 0.00000
306 5.9452 0.00000
307 6.0126 0.00000
308 6.0883 0.00000
309 6.1488 0.00000
310 6.2253 0.00000
311 6.2444 0.00000
312 6.2872 0.00000
313 6.3427 0.00000
314 6.3652 0.00000
315 6.4118 0.00000
316 6.4530 0.00000
317 6.4693 0.00000
318 6.4937 0.00000
319 6.5503 0.00000
320 6.5607 0.00000
321 6.6076 0.00000
322 6.6152 0.00000
323 6.6421 0.00000
324 6.6825 0.00000
325 6.7034 0.00000
326 6.7508 0.00000
327 6.7870 0.00000
328 6.8007 0.00000
329 6.8628 0.00000
330 6.8766 0.00000
331 6.9153 0.00000
332 6.9317 0.00000
333 6.9419 0.00000
334 6.9975 0.00000
335 7.0325 0.00000
336 7.0461 0.00000
337 7.0866 0.00000
338 7.1071 0.00000
339 7.1930 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1981 2.00000
2 -21.7435 2.00000
3 -21.5967 2.00000
4 -21.5284 2.00000
5 -21.4633 2.00000
6 -21.4542 2.00000
7 -21.4114 2.00000
8 -21.3376 2.00000
9 -21.2857 2.00000
10 -21.2456 2.00000
11 -21.2208 2.00000
12 -21.2067 2.00000
13 -21.1602 2.00000
14 -21.1548 2.00000
15 -21.1318 2.00000
16 -21.1200 2.00000
17 -21.0454 2.00000
18 -21.0145 2.00000
19 -20.8111 2.00000
20 -20.7610 2.00000
21 -20.7372 2.00000
22 -20.7278 2.00000
23 -20.6741 2.00000
24 -20.6309 2.00000
25 -20.5123 2.00000
26 -20.4840 2.00000
27 -20.4668 2.00000
28 -20.4337 2.00000
29 -20.4240 2.00000
30 -20.3813 2.00000
31 -20.2806 2.00000
32 -20.2426 2.00000
33 -20.2117 2.00000
34 -20.1654 2.00000
35 -20.1617 2.00000
36 -20.1438 2.00000
37 -20.1421 2.00000
38 -20.0741 2.00000
39 -20.0507 2.00000
40 -20.0452 2.00000
41 -19.9847 2.00000
42 -19.9740 2.00000
43 -19.9192 2.00000
44 -19.8963 2.00000
45 -19.8921 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 57510.75499 57425.78809-68897.73250 16.67272 302.34671 -163.19475
Hartree 67600.75219 67199.40701-56755.63658 36.94007 299.35236 -45.65651
E(xc) -2610.95001 -2609.29339 -2610.72792 0.81715 -0.14671 -0.36743
Local ************************117761.90396 -29.49942 -604.85014 163.61877
n-local -803.46321 -795.29637 -779.39869 -9.05048 -0.87276 -4.50736
augment 336.90165 331.34867 328.90996 -0.38244 0.31404 3.26351
Kinetic 10555.81561 10466.79841 10427.05312 -8.34149 3.82141 48.69917
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7273537 -25.8175883 -42.0314534 7.1561128 -0.0350781 1.8553943
in kB -12.0477366 -18.5949020 -30.2728028 5.1541304 -0.0252647 1.3363322
external PRESSURE = -20.3051471 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.105E+02 0.638E+02 -.128E+03 -.146E+02 -.797E+02 0.114E+03 0.521E+01 0.155E+02 0.124E+02 -.114E-02 -.190E-03 -.295E-03
0.553E+01 -.823E+02 0.643E+03 -.834E+01 0.102E+03 -.637E+03 0.274E+01 -.197E+02 -.510E+01 -.323E-03 -.203E-03 0.159E-02
-.672E+01 -.147E+03 -.323E+03 -.363E+00 0.168E+03 0.337E+03 0.704E+01 -.213E+02 -.136E+02 -.337E-03 0.463E-04 -.647E-03
-.310E+02 0.590E+02 0.146E+03 0.362E+02 -.742E+02 -.134E+03 -.528E+01 0.152E+02 -.119E+02 -.105E-02 -.186E-03 0.734E-04
0.149E+02 0.215E+03 -.902E+03 -.210E+02 -.237E+03 0.917E+03 0.623E+01 0.226E+02 -.156E+02 0.741E-04 0.717E-03 -.198E-03
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0.779E+02 0.125E+03 -.990E+03 -.910E+02 -.127E+03 0.102E+04 0.130E+02 0.243E+01 -.284E+02 0.481E-03 0.771E-03 0.439E-03
0.711E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 -.234E-03 -.199E-03 0.992E-03
0.443E+02 -.583E+02 -.112E+03 -.554E+02 0.706E+02 0.127E+03 0.109E+02 -.122E+02 -.154E+02 0.779E-04 0.178E-03 -.723E-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 -.649E-03 0.118E-03 0.106E-02
-.158E+00 0.672E+01 -.490E+03 0.524E+00 -.221E+02 0.479E+03 -.399E+00 0.153E+02 0.105E+02 -.607E-03 -.942E-04 -.281E-03
-.548E+02 0.820E+02 0.856E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.167E+02 -.489E-04 0.978E-03 0.914E-03
-.611E+02 -.366E+02 0.800E+02 0.762E+02 0.486E+02 -.930E+02 -.151E+02 -.119E+02 0.129E+02 -.508E-03 0.287E-03 -.656E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.135E+02 -.515E-03 0.277E-03 0.680E-03
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0.448E+01 0.491E+02 0.702E+03 -.454E+01 -.641E+02 -.705E+03 0.156E+00 0.151E+02 0.362E+01 0.379E-03 0.585E-03 0.660E-03
0.487E+02 0.627E+02 -.183E+03 -.630E+02 -.761E+02 0.168E+03 0.133E+02 0.137E+02 0.174E+02 -.755E-03 0.258E-03 -.556E-03
0.120E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.414E+01 -.467E-03 0.451E-03 0.120E-02
0.252E+02 0.152E+02 -.390E+03 -.355E+02 -.873E+01 0.402E+03 0.102E+02 -.648E+01 -.121E+02 -.362E-03 -.193E-04 -.931E-03
-.361E+02 0.227E+02 0.127E+03 0.458E+02 -.301E+02 -.112E+03 -.971E+01 0.739E+01 -.145E+02 -.118E-02 0.145E-03 0.775E-04
0.624E+02 -.120E+03 -.649E+03 -.804E+02 0.122E+03 0.631E+03 0.179E+02 -.244E+01 0.185E+02 -.320E-04 -.827E-03 0.564E-03
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0.404E+02 -.138E+03 -.820E+03 -.128E+02 0.124E+03 0.815E+03 -.276E+02 0.142E+02 0.440E+01 0.339E-03 -.781E-03 0.290E-03
0.533E+02 0.999E+02 -.911E+03 -.598E+02 -.103E+03 0.924E+03 0.651E+01 0.347E+01 -.130E+02 0.367E-03 0.389E-03 0.931E-03
-.155E+01 -.115E+02 -.498E+03 -.189E+02 0.363E+02 0.491E+03 0.205E+02 -.248E+02 0.753E+01 0.624E-03 0.336E-03 -.543E-04
-.907E+02 -.170E+03 -.941E+03 0.121E+03 0.164E+03 0.965E+03 -.305E+02 0.608E+01 -.236E+02 -.509E-03 -.747E-03 -.379E-03
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0.813E+02 -.155E+03 -.693E+03 -.937E+02 0.180E+03 0.667E+03 0.124E+02 -.246E+02 0.256E+02 0.201E-03 -.346E-03 0.125E-03
-.106E+03 0.890E+02 -.916E+03 0.976E+02 -.120E+03 0.936E+03 0.825E+01 0.310E+02 -.201E+02 -.286E-03 -.385E-03 0.954E-04
0.161E+03 -.120E+03 -.865E+03 -.195E+03 0.131E+03 0.852E+03 0.341E+02 -.111E+02 0.138E+02 0.450E-03 -.147E-02 0.450E-04
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.194E-05 0.686E-05 0.109E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.103E-04 0.183E-03 -.689E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.117E-03 -.270E-03 0.765E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.752E-04 -.127E-03 -.113E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.138E-04 0.159E-03 0.214E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.481E-04 0.174E-03 0.247E-05
-.309E+02 0.412E+02 -.298E+02 0.363E+02 -.446E+02 0.255E+02 -.544E+01 0.338E+01 0.440E+01 0.626E-04 0.501E-05 -.124E-03
0.460E+02 0.540E+02 -.959E+02 -.517E+02 -.586E+02 0.927E+02 0.581E+01 0.463E+01 0.324E+01 -.531E-04 0.230E-04 -.470E-04
0.499E+02 -.758E+02 -.150E+03 -.551E+02 0.823E+02 0.150E+03 0.522E+01 -.648E+01 0.904E-01 -.600E-04 -.170E-04 -.380E-04
-.261E+02 0.756E+02 -.160E+03 0.287E+02 -.834E+02 0.160E+03 -.252E+01 0.776E+01 -.358E+00 -.232E-04 0.134E-03 0.134E-03
0.261E+02 -.285E+01 -.197E+03 -.304E+02 0.793E-01 0.204E+03 0.417E+01 0.276E+01 -.660E+01 0.329E-04 -.927E-04 -.838E-05
-.797E+02 -.485E+02 -.151E+03 0.863E+02 0.533E+02 0.151E+03 -.663E+01 -.489E+01 0.104E+00 -.173E-03 -.262E-03 0.397E-04
-.155E+02 -.185E+02 -.193E+03 0.184E+02 0.187E+02 0.200E+03 -.312E+01 -.347E+00 -.733E+01 0.130E-04 -.238E-03 -.184E-03
0.490E+02 -.675E+02 -.203E+03 -.517E+02 0.713E+02 0.209E+03 0.272E+01 -.381E+01 -.686E+01 0.922E-04 -.210E-03 -.681E-05
-----------------------------------------------------------------------------------------------
-.986E+02 -.784E+02 0.534E+02 0.895E-12 -.156E-12 -.568E-12 0.986E+02 0.784E+02 -.533E+02 0.153E-02 -.256E-02 0.143E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.039704 0.033942 0.039164
3.59852 1.21201 7.19910 -0.068663 -0.054237 0.022390
2.94145 0.86500 14.26228 -0.005776 -0.003199 0.118552
0.93550 3.87752 3.50982 -0.017915 -0.010239 0.085940
0.86725 3.72603 10.84013 -0.162672 0.310059 -0.698163
3.38170 3.61775 5.35951 0.015215 0.014735 0.067317
3.33617 3.38464 12.57337 -0.024396 0.055204 0.050545
1.21249 6.15458 8.95201 -0.045352 -0.168675 0.085865
3.65594 6.08705 7.18763 0.016841 0.022124 0.116095
3.07801 5.78973 14.37220 -0.012223 0.075946 0.011640
1.06302 8.73520 3.43736 0.016694 -0.008786 0.088799
0.81718 8.54004 10.86348 0.191837 0.016360 -0.118890
3.46113 8.49872 5.35635 -0.001536 -0.049046 0.090280
3.31707 8.19993 12.62203 0.089745 -0.082479 -0.082880
6.04509 1.69179 9.06343 0.059675 -0.090948 -0.233351
8.42924 0.96791 7.22369 0.072984 -0.004033 -0.013015
7.88113 1.22260 14.48178 0.091608 0.008611 -0.031543
5.77098 3.59982 3.48316 0.014226 0.023333 0.071609
5.80366 4.14238 10.80307 -0.222906 0.903384 -0.332105
8.20936 3.39079 5.37960 0.035525 0.002451 0.098755
8.12306 3.45203 12.55793 0.076142 0.078947 0.144831
6.11699 6.61877 9.02632 -0.053660 -0.075238 0.105498
8.49158 5.89577 7.15046 -0.003239 0.030378 0.088294
7.92548 6.45086 15.32250 0.127888 0.047185 0.083573
5.84218 8.47711 3.46119 0.000541 0.012454 0.079799
5.70641 9.01642 10.85556 0.330934 -0.667633 0.496531
8.30775 8.28976 5.30811 0.003457 -0.014387 0.115174
8.14275 8.34696 12.78079 0.054727 0.158627 -0.013494
9.38445 3.80452 15.24980 0.050585 -0.003301 0.007760
5.24125 2.20543 15.29033 -0.055017 -0.018670 -0.075996
5.81753 4.91268 16.84573 0.307106 -0.009362 0.184552
0.65333 0.17188 2.42458 -0.009694 -0.011848 -0.031851
0.74994 0.30361 10.27605 -0.132537 0.029739 -0.125156
2.89341 2.36961 6.29161 -0.002301 0.038708 -0.018032
2.95994 1.81025 12.92023 0.011119 -0.019661 0.005261
1.46045 2.64167 2.52413 0.009317 0.008437 -0.041753
1.47769 2.71859 9.72552 -0.040963 -0.109899 -0.076259
4.03057 4.79419 6.27937 0.010247 -0.109756 -0.059878
3.41669 4.27545 13.93747 0.007884 -0.045306 -0.048728
4.48867 3.03385 4.31613 0.055426 -0.022386 -0.048166
4.32554 3.67707 11.26406 -0.431216 -0.687249 1.222628
2.12600 4.26732 4.55778 -0.071836 0.018968 -0.051727
1.88933 3.95019 12.04108 -0.031988 -0.018849 -0.014537
2.56083 0.70821 8.35057 0.041663 -0.001229 -0.028843
1.45368 0.70977 14.91606 -0.008341 -0.015136 -0.075782
0.09234 1.43359 7.87808 -0.024044 0.027294 -0.042219
8.73063 2.27400 15.43380 -0.063518 -0.011216 -0.016506
0.45069 5.09392 2.57366 0.006924 -0.002549 -0.017973
0.64666 5.15975 10.10701 -0.246537 0.122884 -0.334395
2.96019 7.25541 6.28748 -0.024041 0.083975 -0.068183
3.61901 6.69501 13.12130 -0.048463 0.020114 0.024988
1.57142 7.45479 2.50207 0.003221 -0.011852 -0.032911
1.35941 7.60751 9.65855 -0.022639 0.103149 0.101897
4.06550 9.69238 6.28906 0.018664 -0.061473 -0.039950
3.64145 9.19394 13.87178 -0.027708 0.034487 0.012019
4.59993 7.91068 4.35144 0.057566 0.008010 -0.043210
4.24174 8.50351 11.33393 0.284863 0.199943 -0.299488
2.23129 9.13437 4.50555 -0.068146 0.022088 -0.052546
1.77270 8.46929 12.17834 0.035339 -0.030203 0.060184
2.65578 5.64968 8.40041 0.023148 0.022379 -0.052704
0.23574 6.28246 7.66394 0.010174 0.048898 -0.049785
9.00197 5.29458 15.89924 0.027440 -0.112752 -0.015878
5.39286 9.64919 2.45196 0.026043 -0.018806 -0.027084
5.56414 0.80571 10.34677 0.083611 -0.042596 0.250113
7.92117 1.92295 6.01240 -0.024933 0.060571 -0.023672
7.60024 1.97819 13.04862 -0.023090 -0.048802 0.004074
6.29447 2.33133 2.54012 -0.008444 -0.005504 -0.031702
6.37552 3.18754 9.61375 0.067641 -0.052561 0.206587
8.52188 4.35878 6.64657 -0.009516 -0.108792 -0.088917
8.93796 4.19794 13.73147 -0.024126 -0.031654 -0.059621
9.45771 3.23266 4.35854 0.092203 -0.017062 -0.078236
9.17844 3.20512 11.41567 1.070514 -0.342932 -1.707045
6.93539 3.97313 4.56129 -0.069518 0.019445 -0.051005
6.84061 4.26556 12.05126 -0.038845 0.029098 0.009297
7.34988 0.97375 8.43341 -0.100318 0.029917 0.071355
6.46254 1.06055 15.30793 0.090948 -0.061945 -0.004778
4.90850 1.83569 7.92020 0.045350 0.017335 0.059929
3.79762 1.49384 15.51924 -0.058646 -0.067744 -0.021503
5.35614 4.78866 2.48025 0.012943 0.009693 -0.044870
5.68422 5.66589 10.26642 -0.204641 0.034233 -0.329999
8.00619 6.80270 5.89388 -0.017607 0.078140 -0.068403
8.05350 7.01653 13.76136 -0.033754 -0.036540 0.009827
6.33458 7.19421 2.52223 0.011908 0.003675 -0.029272
6.27448 8.11851 9.63065 -0.015669 0.125275 -0.046351
8.62408 9.22829 6.60010 0.004407 -0.069372 -0.055458
8.57161 9.55187 13.94141 -0.031776 0.016551 -0.033309
9.55504 8.15649 4.28762 0.093090 -0.006008 -0.071758
9.08290 8.09782 11.38952 -1.004260 0.284563 2.116884
7.03777 8.88650 4.49301 -0.084807 0.050277 -0.074193
6.71075 8.84661 12.16714 -0.021676 0.010749 -0.001295
7.51958 6.08489 8.43223 -0.006404 -0.012504 -0.023649
6.47271 5.76382 15.58320 -0.103250 -0.064242 -0.020704
5.02470 6.66391 7.83341 -0.031429 0.017815 -0.079585
3.94400 5.90764 15.75727 -0.107474 0.151265 0.085902
5.37540 3.41574 16.34221 0.072100 -0.016380 0.011560
5.25265 2.70678 13.71486 0.055123 0.003426 -0.132572
8.18084 7.66689 16.39932 0.069709 -0.029214 0.001724
1.17101 3.60916 15.76468 -0.106690 0.056478 -0.024582
1.56329 6.34078 14.64377 0.096637 0.026412 -0.171393
7.07200 4.55598 17.91987 -0.039283 0.085514 -0.172276
4.77573 5.63404 17.93037 0.276958 0.057471 0.621893
0.96103 1.11568 2.52083 -0.000454 -0.003116 0.004831
1.90207 2.92574 1.70741 0.006945 -0.011942 0.017887
0.89076 5.98822 2.57460 -0.000393 -0.007881 0.010090
2.00258 7.70348 1.66802 0.001013 -0.010162 0.033704
5.72800 0.84158 2.53904 0.001733 -0.012831 -0.012828
6.67070 2.59686 1.68494 0.001532 -0.005842 0.022601
5.73064 5.71084 2.54542 0.006034 -0.006392 0.007374
6.72419 7.44694 1.66909 0.008008 -0.013585 0.029832
5.95303 2.26467 13.18163 -0.009203 0.044043 0.022055
0.76589 0.15015 14.50136 0.053197 0.043381 0.008805
7.55860 8.41105 16.36259 -0.004029 0.061008 0.015242
1.45219 2.67197 15.79376 0.013814 -0.006005 0.000061
1.09493 6.00033 15.42461 -0.125089 -0.018018 0.113380
7.84123 5.15251 17.88937 0.007105 -0.106218 -0.042498
5.18143 5.66633 18.82595 -0.177455 -0.110784 -0.472854
3.59712 6.36765 16.54294 0.022521 -0.022116 -0.127638
-----------------------------------------------------------------------------------
total drift: -0.006008 -0.010923 0.052281
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4234550930 eV
energy without entropy= -846.5648743922 energy(sigma->0) = -846.47059486
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.980 0.497 2.107
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.475 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.991 0.505 2.128
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.124
13 0.619 0.974 0.508 2.102
14 0.626 0.995 0.523 2.144
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.944 0.469 2.031
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.636 1.033 0.559 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.938 0.463 2.019
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.503 2.085
27 0.617 0.981 0.519 2.116
28 0.598 0.882 0.424 1.903
29 0.622 0.952 0.471 2.044
30 0.623 0.970 0.492 2.085
31 0.609 0.919 0.450 1.978
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 2.973 0.006 4.216
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 4.249
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.239 3.005 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.968 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.990 0.006 4.234
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.982 0.007 4.230
56 1.235 2.990 0.006 4.231
57 1.232 3.004 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.953 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.240 2.953 0.006 4.200
77 1.231 3.005 0.005 4.241
78 1.242 2.972 0.007 4.221
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 2.965 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.943 0.005 4.181
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 4.216
91 1.231 3.009 0.005 4.245
92 1.238 2.976 0.006 4.220
93 1.230 3.008 0.005 4.243
94 1.240 2.984 0.010 4.234
95 1.227 3.001 0.004 4.232
96 1.246 2.979 0.010 4.236
97 1.244 2.954 0.011 4.209
98 1.245 2.956 0.011 4.213
99 1.244 2.965 0.011 4.219
100 1.247 2.937 0.010 4.194
101 1.249 2.939 0.011 4.198
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 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.153 0.006 0.000 0.159
116 0.151 0.005 0.000 0.157
117 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 108.12 239.25 16.08 363.45
total amount of memory used by VASP MPI-rank0 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1082.999
User time (sec): 875.633
System time (sec): 207.366
Elapsed time (sec): 1083.580
Maximum memory used (kb): 946716.
Average memory used (kb): N/A
Minor page faults: 328335
Major page faults: 0
Voluntary context switches: 24704