iterations/neb0_image07_iter78_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 02:53:15
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.089 0.609- 55 1.63 45 1.63 78 1.64 35 1.65
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.348 0.537- 39 1.63 43 1.64 35 1.66 41 1.66
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.316 0.594 0.613- 39 1.61 94 1.63 99 1.63 51 1.63
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.842 0.539- 57 1.61 51 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 1.58 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.662 0.654- 92 1.64 97 1.65 82 1.67 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.538 0.227 0.653- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.597 0.504 0.720- 95 1.64 92 1.66 100 1.67 101 1.67
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 0.186 0.552- 3 1.65 7 1.66
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.351 0.439 0.595- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.66
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.406 0.514- 5 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.150 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.659- 17 1.65 29 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.371 0.688 0.560- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.63 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.869 0.520- 14 1.63 12 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.924 0.543 0.679- 29 1.67 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.780 0.203 0.557- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.917 0.430 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.58 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.438 0.514- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.664 0.109 0.654- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.390 0.153 0.663- 30 1.63 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.826 0.720 0.587- 28 1.66 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.879 0.980 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.70
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.663 0.591 0.665- 24 1.64 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.606 0.672- 117 0.97 10 1.63
95 0.550 0.351 0.698- 30 1.61 31 1.64
96 0.539 0.278 0.585- 110 0.98 30 1.66
97 0.839 0.787 0.700- 112 0.97 24 1.65
98 0.120 0.370 0.673- 113 0.98 29 1.62
99 0.161 0.650 0.625- 114 0.98 10 1.63
100 0.724 0.467 0.765- 115 0.97 31 1.67
101 0.490 0.579 0.766- 116 0.96 31 1.67
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.611 0.232 0.563- 96 0.98
111 0.079 0.016 0.619- 45 0.98
112 0.774 0.863 0.698- 97 0.97
113 0.148 0.274 0.674- 98 0.98
114 0.112 0.616 0.658- 99 0.98
115 0.802 0.529 0.764- 100 0.97
116 0.531 0.582 0.803- 101 0.96
117 0.370 0.653 0.706- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.302064270 0.088994590 0.609129670
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342509200 0.347990180 0.536569860
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.316262040 0.594259570 0.613329880
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340649590 0.841712240 0.538605850
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.808814760 0.125179800 0.618056370
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833804430 0.354300100 0.536222050
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.813433920 0.661567320 0.654184370
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835375280 0.856747710 0.545618190
0.963282520 0.390155320 0.650917140
0.537845910 0.226527630 0.652690390
0.597224880 0.504187060 0.719596410
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303188300 0.186149610 0.551511140
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.350773720 0.438934530 0.594611560
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193758940 0.405755360 0.513953990
0.262802610 0.072679470 0.356440280
0.149575860 0.072644660 0.636883120
0.009476160 0.147120430 0.336272340
0.896486340 0.232552400 0.658661550
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.371113530 0.687780110 0.560197900
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373767900 0.944022360 0.591961280
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.181987850 0.868845530 0.519975570
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.923980160 0.542730980 0.678738680
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.780144580 0.202544990 0.556870940
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917308830 0.430266110 0.586164380
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702063810 0.437668470 0.514377480
0.754273190 0.099930330 0.359976310
0.663631180 0.109175080 0.653689680
0.503729170 0.188385610 0.338070050
0.389828570 0.153129110 0.662581910
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825728280 0.719771800 0.587442860
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.878856070 0.979546010 0.595210760
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688460750 0.907659180 0.519275370
0.771688900 0.624455430 0.359925960
0.663286020 0.590739630 0.664951620
0.515654500 0.683876040 0.334365410
0.404760790 0.605532660 0.672180530
0.550423440 0.350727220 0.697764110
0.539464580 0.278187350 0.585378830
0.839047670 0.786898120 0.700071190
0.119913490 0.370209530 0.672825320
0.161071720 0.650445940 0.625062320
0.724413500 0.466847230 0.764703960
0.489650260 0.579293690 0.765505250
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
0.610572850 0.231668350 0.562809080
0.079254790 0.015670020 0.619037330
0.774109350 0.862647970 0.697938800
0.148262480 0.273793160 0.674059560
0.112172570 0.615592140 0.658443670
0.802241770 0.528846710 0.764353480
0.530803050 0.581683590 0.802878380
0.370334840 0.652723670 0.705925290
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
0.30206427 0.08899459 0.60912967
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34250920 0.34799018 0.53656986
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31626204 0.59425957 0.61332988
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34064959 0.84171224 0.53860585
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80881476 0.12517980 0.61805637
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83380443 0.35430010 0.53622205
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81343392 0.66156732 0.65418437
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83537528 0.85674771 0.54561819
0.96328252 0.39015532 0.65091714
0.53784591 0.22652763 0.65269039
0.59722488 0.50418706 0.71959641
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30318830 0.18614961 0.55151114
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35077372 0.43893453 0.59461156
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19375894 0.40575536 0.51395399
0.26280261 0.07267947 0.35644028
0.14957586 0.07264466 0.63688312
0.00947616 0.14712043 0.33627234
0.89648634 0.23255240 0.65866155
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37111353 0.68778011 0.56019790
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37376790 0.94402236 0.59196128
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18198785 0.86884553 0.51997557
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92398016 0.54273098 0.67873868
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78014458 0.20254499 0.55687094
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91730883 0.43026611 0.58616438
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70206381 0.43766847 0.51437748
0.75427319 0.09993033 0.35997631
0.66363118 0.10917508 0.65368968
0.50372917 0.18838561 0.33807005
0.38982857 0.15312911 0.66258191
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82572828 0.71977180 0.58744286
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87885607 0.97954601 0.59521076
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68846075 0.90765918 0.51927537
0.77168890 0.62445543 0.35992596
0.66328602 0.59073963 0.66495162
0.51565450 0.68387604 0.33436541
0.40476079 0.60553266 0.67218053
0.55042344 0.35072722 0.69776411
0.53946458 0.27818735 0.58537883
0.83904767 0.78689812 0.70007119
0.11991349 0.37020953 0.67282532
0.16107172 0.65044594 0.62506232
0.72441350 0.46684723 0.76470396
0.48965026 0.57929369 0.76550525
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
0.61057285 0.23166835 0.56280908
0.07925479 0.01567002 0.61903733
0.77410935 0.86264797 0.69793880
0.14826248 0.27379316 0.67405956
0.11217257 0.61559214 0.65844367
0.80224177 0.52884671 0.76435348
0.53080305 0.58168359 0.80287838
0.37033484 0.65272367 0.70592529
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94341091 0.86719176 14.27049499
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33751925 3.39092767 12.57058698
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.08175852 5.79065541 14.36889616
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.31939861 8.20191341 12.61828550
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88134984 1.21979203 14.47962686
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12485718 3.45241355 12.56243860
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92636042 6.44652367 15.32602208
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14016405 8.34842385 12.78256836
9.38653313 3.80179829 15.24947846
5.24094266 2.20735772 15.29102160
5.81955034 4.91296005 16.85847442
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95436382 1.81390137 12.92062650
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.41805138 4.27711852 13.93036935
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88804911 3.95381007 12.04074961
2.56083273 0.70821201 8.35056882
1.45751504 0.70787281 14.92069393
0.09233874 1.43358855 7.87808077
8.73564977 2.26606500 15.43091202
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.61624899 6.70194948 13.12413714
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64211402 9.19885596 13.86827944
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77334785 8.46630887 12.18182126
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.00355835 5.28854434 15.90127260
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.60197843 1.97366320 13.04619418
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.93855078 4.19265066 13.73247152
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84113443 4.26478163 12.05067100
7.34987933 0.97375311 8.43340980
6.46663458 1.06383692 15.31443264
4.90849823 1.83568967 7.92019695
3.79861433 1.49213905 15.52275696
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04616059 7.01368675 13.76242334
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.56385478 9.54500978 13.94440722
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70858186 8.84452150 12.16541720
7.51958358 6.08489354 8.43223021
6.46327123 5.75635599 15.57827377
5.02470246 6.66390697 7.83340583
3.94411866 5.90050401 15.74763036
5.36350213 3.41759826 16.34699428
5.25671550 2.71074656 13.71406791
8.17594899 7.66778709 16.40104382
1.16847542 3.60744013 15.76273629
1.56953438 6.33815338 14.64376001
7.05891696 4.54910880 17.91523967
4.77130882 5.64482309 17.93401204
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
5.94961723 2.25745054 13.18531103
0.77228404 0.15269369 14.50260848
7.54316922 8.40591787 16.35108687
1.44471705 2.66792816 15.79165167
1.09304542 5.99852680 15.42580760
7.81730052 5.15325157 17.90702874
5.17231478 5.66811104 18.80957777
3.60866119 6.36034831 16.53819180
--------------------------------------------------------------------------------------------------------
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) : 0.4238150E+04 (-0.2386396E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -76141.18493467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09301712
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01756860
eigenvalues EBANDS = -1929.25044592
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.15034718 eV
energy without entropy = 4238.16791578 energy(sigma->0) = 4238.15620338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4667165E+04 (-0.4569311E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -76141.18493467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09301712
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01446005
eigenvalues EBANDS = -6596.44738132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.01455957 eV
energy without entropy = -429.02901962 energy(sigma->0) = -429.01937959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5137960E+03 (-0.5116100E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -76141.18493467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09301712
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15752581
eigenvalues EBANDS = -7110.38643016
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.81054265 eV
energy without entropy = -942.96806846 energy(sigma->0) = -942.86305126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222725E+02 (-0.1218192E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -76141.18493467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09301712
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16351987
eigenvalues EBANDS = -7122.61967104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.03778947 eV
energy without entropy = -955.20130935 energy(sigma->0) = -955.09229610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4008197E+00 (-0.4002749E+00)
number of electron 560.0000097 magnetization
augmentation part 51.8922766 magnetization
Broyden mixing:
rms(total) = 0.81238E+01 rms(broyden)= 0.81181E+01
rms(prec ) = 0.84365E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -76141.18493467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09301712
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16274746
eigenvalues EBANDS = -7123.01971837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.43860921 eV
energy without entropy = -955.60135667 energy(sigma->0) = -955.49285837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1079095E+03 (-0.4710694E+02)
number of electron 560.0000082 magnetization
augmentation part 42.2559759 magnetization
Broyden mixing:
rms(total) = 0.37627E+01 rms(broyden)= 0.37603E+01
rms(prec ) = 0.37966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1322
1.1322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -77467.52365790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.92308879
PAW double counting = 45879.98726344 -45483.35489042
entropy T*S EENTRO = 0.07643889
eigenvalues EBANDS = -5748.80484079
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.52906416 eV
energy without entropy = -847.60550305 energy(sigma->0) = -847.55454379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.6803563E+00 (-0.1490526E+01)
number of electron 560.0000082 magnetization
augmentation part 41.5710529 magnetization
Broyden mixing:
rms(total) = 0.14853E+01 rms(broyden)= 0.14851E+01
rms(prec ) = 0.15147E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
1.2536 1.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -77683.97150386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.07189808
PAW double counting = 65428.99739606 -65032.04783952
entropy T*S EENTRO = 0.10707704
eigenvalues EBANDS = -5543.17326947
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84870784 eV
energy without entropy = -846.95578488 energy(sigma->0) = -846.88440019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.2622606E+00 (-0.2649433E+00)
number of electron 560.0000084 magnetization
augmentation part 41.7900174 magnetization
Broyden mixing:
rms(total) = 0.60042E+00 rms(broyden)= 0.60032E+00
rms(prec ) = 0.61947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
1.0760 1.0760 2.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -77792.39317995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.17901698
PAW double counting = 75965.55453091 -75568.62157341
entropy T*S EENTRO = 0.01166794
eigenvalues EBANDS = -5438.48444352
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58644721 eV
energy without entropy = -846.59811515 energy(sigma->0) = -846.59033652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.1224082E+00 (-0.7238315E-01)
number of electron 560.0000083 magnetization
augmentation part 41.7128522 magnetization
Broyden mixing:
rms(total) = 0.14002E+00 rms(broyden)= 0.13986E+00
rms(prec ) = 0.15668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4329
2.4839 1.2261 0.9394 1.0824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -77903.74691678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.13176977
PAW double counting = 82452.41382998 -82056.01988587
entropy T*S EENTRO = 0.05263588
eigenvalues EBANDS = -5331.46300582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46403900 eV
energy without entropy = -846.51667488 energy(sigma->0) = -846.48158430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) :-0.1447505E-01 (-0.2031215E-01)
number of electron 560.0000079 magnetization
augmentation part 41.6768859 magnetization
Broyden mixing:
rms(total) = 0.16019E+00 rms(broyden)= 0.15954E+00
rms(prec ) = 0.18015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2197
2.5077 1.2371 1.0843 0.8082 0.4612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -77946.96562906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35102016
PAW double counting = 83078.30156836 -82681.93622698
entropy T*S EENTRO = 0.08931243
eigenvalues EBANDS = -5289.48609281
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47851406 eV
energy without entropy = -846.56782649 energy(sigma->0) = -846.50828487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.5326729E-01 (-0.4248957E-02)
number of electron 560.0000082 magnetization
augmentation part 41.6762840 magnetization
Broyden mixing:
rms(total) = 0.11721E+00 rms(broyden)= 0.11698E+00
rms(prec ) = 0.12934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
2.5381 1.2436 1.0943 0.6546 0.5778 0.5778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -77948.32818674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43208290
PAW double counting = 83037.78864992 -82641.40381468
entropy T*S EENTRO = 0.12078660
eigenvalues EBANDS = -5288.20229860
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42524677 eV
energy without entropy = -846.54603336 energy(sigma->0) = -846.46550897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.6436765E-02 (-0.1628456E-01)
number of electron 560.0000082 magnetization
augmentation part 41.6783865 magnetization
Broyden mixing:
rms(total) = 0.12905E+00 rms(broyden)= 0.12821E+00
rms(prec ) = 0.15349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0859
2.5530 1.5058 1.0437 0.9161 0.9161 0.3333 0.3333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -77954.78857479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52317553
PAW double counting = 83003.40826343 -82607.00148174
entropy T*S EENTRO = 0.11331484
eigenvalues EBANDS = -5281.85391464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43168353 eV
energy without entropy = -846.54499837 energy(sigma->0) = -846.46945514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.1885503E-01 (-0.4358834E-02)
number of electron 560.0000081 magnetization
augmentation part 41.6803035 magnetization
Broyden mixing:
rms(total) = 0.86481E-01 rms(broyden)= 0.85577E-01
rms(prec ) = 0.10016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0201
2.5756 1.5191 1.0593 0.9921 0.9921 0.3957 0.3957 0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -77966.79255623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63329926
PAW double counting = 82761.33635267 -82364.87635160
entropy T*S EENTRO = 0.13015184
eigenvalues EBANDS = -5270.01125828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41282850 eV
energy without entropy = -846.54298034 energy(sigma->0) = -846.45621245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3687
total energy-change (2. order) : 0.6005300E-02 (-0.3154821E-02)
number of electron 560.0000081 magnetization
augmentation part 41.6791908 magnetization
Broyden mixing:
rms(total) = 0.37117E-01 rms(broyden)= 0.36734E-01
rms(prec ) = 0.49338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0597
2.5307 2.1939 1.0051 1.0051 0.8892 0.8892 0.3981 0.3981 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -77974.57943865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70216273
PAW double counting = 82678.86900412 -82282.38606740
entropy T*S EENTRO = 0.13342150
eigenvalues EBANDS = -5262.31343934
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40682320 eV
energy without entropy = -846.54024470 energy(sigma->0) = -846.45129704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1432640E-02 (-0.2833959E-02)
number of electron 560.0000082 magnetization
augmentation part 41.6797243 magnetization
Broyden mixing:
rms(total) = 0.57171E-01 rms(broyden)= 0.56832E-01
rms(prec ) = 0.71432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0530
2.5671 2.1929 1.0559 1.0559 0.9897 0.8609 0.8609 0.3686 0.3686 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -77989.52792841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79522325
PAW double counting = 82419.26959542 -82022.72965493
entropy T*S EENTRO = 0.13960311
eigenvalues EBANDS = -5247.51976284
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40539056 eV
energy without entropy = -846.54499367 energy(sigma->0) = -846.45192493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.2926202E-02 (-0.9736450E-03)
number of electron 560.0000081 magnetization
augmentation part 41.6780737 magnetization
Broyden mixing:
rms(total) = 0.42622E-01 rms(broyden)= 0.42478E-01
rms(prec ) = 0.50815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0586
2.5154 2.5154 1.1072 1.1072 1.0601 1.0601 0.6642 0.6642 0.3699 0.3699
0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -77997.59265884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83986693
PAW double counting = 82393.24846110 -81996.69548378
entropy T*S EENTRO = 0.14060033
eigenvalues EBANDS = -5239.51078394
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40246436 eV
energy without entropy = -846.54306469 energy(sigma->0) = -846.44933114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2022564E-03 (-0.6723165E-03)
number of electron 560.0000081 magnetization
augmentation part 41.6775720 magnetization
Broyden mixing:
rms(total) = 0.39663E-01 rms(broyden)= 0.39627E-01
rms(prec ) = 0.46465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
2.6336 2.4997 1.1966 1.1966 1.0722 1.0722 0.7235 0.7235 0.3664 0.3664
0.4003 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -78007.00300205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88433320
PAW double counting = 82342.18420504 -81945.61169222
entropy T*S EENTRO = 0.14214606
eigenvalues EBANDS = -5230.16619048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40266662 eV
energy without entropy = -846.54481268 energy(sigma->0) = -846.45004864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.2529966E-03 (-0.3594633E-03)
number of electron 560.0000082 magnetization
augmentation part 41.6784256 magnetization
Broyden mixing:
rms(total) = 0.15795E-01 rms(broyden)= 0.15566E-01
rms(prec ) = 0.20432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0469
2.8119 2.5602 1.1888 1.1888 1.1298 1.1298 0.7745 0.7745 0.5882 0.5172
0.3674 0.3674 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -78012.34372253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90744395
PAW double counting = 82347.03847509 -81950.45802208
entropy T*S EENTRO = 0.14152141
eigenvalues EBANDS = -5224.85564330
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40241362 eV
energy without entropy = -846.54393503 energy(sigma->0) = -846.44958742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.2128929E-02 (-0.2219246E-03)
number of electron 560.0000082 magnetization
augmentation part 41.6789756 magnetization
Broyden mixing:
rms(total) = 0.13736E-01 rms(broyden)= 0.13648E-01
rms(prec ) = 0.17691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0782
3.0662 2.6006 1.3333 1.3333 1.1821 1.1821 0.7600 0.7600 0.7520 0.7520
0.3678 0.3678 0.4261 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -78019.18428199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93036201
PAW double counting = 82346.22542486 -81949.63654089
entropy T*S EENTRO = 0.14253568
eigenvalues EBANDS = -5218.04957607
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40454255 eV
energy without entropy = -846.54707823 energy(sigma->0) = -846.45205445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2667222E-02 (-0.1258060E-03)
number of electron 560.0000082 magnetization
augmentation part 41.6785578 magnetization
Broyden mixing:
rms(total) = 0.10368E-01 rms(broyden)= 0.10355E-01
rms(prec ) = 0.13267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
3.7125 2.6114 2.1218 1.1041 1.1041 1.0671 0.9356 0.9356 0.7569 0.7569
0.5744 0.3678 0.3678 0.4382 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -78025.96677115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94920406
PAW double counting = 82359.61522809 -81963.02430980
entropy T*S EENTRO = 0.14360718
eigenvalues EBANDS = -5211.29170199
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40720977 eV
energy without entropy = -846.55081695 energy(sigma->0) = -846.45507883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.3066479E-02 (-0.9216964E-04)
number of electron 560.0000082 magnetization
augmentation part 41.6780553 magnetization
Broyden mixing:
rms(total) = 0.14661E-01 rms(broyden)= 0.14627E-01
rms(prec ) = 0.16904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
4.0242 2.6143 2.2234 1.1170 1.1170 1.0214 1.0214 1.0094 0.7977 0.7977
0.7392 0.6036 0.3677 0.3677 0.4362 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -78031.85767135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96615509
PAW double counting = 82392.72636715 -81996.13803897
entropy T*S EENTRO = 0.14362658
eigenvalues EBANDS = -5205.41824859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41027625 eV
energy without entropy = -846.55390283 energy(sigma->0) = -846.45815178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.1421465E-02 (-0.8221319E-04)
number of electron 560.0000082 magnetization
augmentation part 41.6772440 magnetization
Broyden mixing:
rms(total) = 0.40862E-02 rms(broyden)= 0.39546E-02
rms(prec ) = 0.49574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
4.6758 2.6522 2.3186 1.2746 1.1508 1.1508 1.0307 1.0307 0.7777 0.7777
0.7280 0.7280 0.3676 0.3676 0.5475 0.4374 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -78034.84637479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97427873
PAW double counting = 82397.78429184 -82001.19860924
entropy T*S EENTRO = 0.14457814
eigenvalues EBANDS = -5202.43739623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41169772 eV
energy without entropy = -846.55627585 energy(sigma->0) = -846.45989043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1340632E-02 (-0.1767632E-04)
number of electron 560.0000081 magnetization
augmentation part 41.6770709 magnetization
Broyden mixing:
rms(total) = 0.33162E-02 rms(broyden)= 0.32988E-02
rms(prec ) = 0.40179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
5.4112 2.6671 2.3896 1.6672 1.2196 1.1036 1.1036 0.9386 0.9386 0.8313
0.8313 0.7094 0.7094 0.3676 0.3676 0.5644 0.4385 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -78036.84985253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97687829
PAW double counting = 82400.13474221 -82003.55124779
entropy T*S EENTRO = 0.14464626
eigenvalues EBANDS = -5200.43573862
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41303835 eV
energy without entropy = -846.55768460 energy(sigma->0) = -846.46125377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.7695158E-03 (-0.5359889E-05)
number of electron 560.0000081 magnetization
augmentation part 41.6770986 magnetization
Broyden mixing:
rms(total) = 0.21725E-02 rms(broyden)= 0.21655E-02
rms(prec ) = 0.26236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
6.3422 2.8169 2.4926 2.1595 0.9980 0.9980 1.1476 1.1476 1.0342 1.0342
0.7913 0.7913 0.7213 0.7213 0.3676 0.3676 0.2110 0.5716 0.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -78038.04667131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97714850
PAW double counting = 82402.06008184 -82005.47755088
entropy T*S EENTRO = 0.14462964
eigenvalues EBANDS = -5199.23897949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41380787 eV
energy without entropy = -846.55843750 energy(sigma->0) = -846.46201775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) :-0.4915985E-03 (-0.2806801E-05)
number of electron 560.0000081 magnetization
augmentation part 41.6770852 magnetization
Broyden mixing:
rms(total) = 0.13950E-02 rms(broyden)= 0.13934E-02
rms(prec ) = 0.16568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
7.0728 3.0445 2.5845 1.8243 1.8243 1.0507 1.0507 0.9955 0.9955 0.9554
0.9554 0.7998 0.7998 0.7115 0.7115 0.3676 0.3676 0.2110 0.5663 0.4383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -78038.65739707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97600448
PAW double counting = 82402.75545302 -82006.17344649
entropy T*S EENTRO = 0.14456302
eigenvalues EBANDS = -5198.62701026
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41429946 eV
energy without entropy = -846.55886248 energy(sigma->0) = -846.46248714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1765481E-03 (-0.2871093E-05)
number of electron 560.0000082 magnetization
augmentation part 41.6772859 magnetization
Broyden mixing:
rms(total) = 0.10804E-02 rms(broyden)= 0.10683E-02
rms(prec ) = 0.12389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
7.0461 3.0434 2.5704 1.9233 1.9233 1.0021 1.0021 1.0633 1.0633 0.7979
0.7979 0.9509 0.9509 0.7235 0.6942 0.6942 0.3676 0.3676 0.2110 0.5703
0.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -78038.82319423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97517412
PAW double counting = 82404.26787796 -82007.68569228
entropy T*S EENTRO = 0.14443672
eigenvalues EBANDS = -5198.46061214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41447601 eV
energy without entropy = -846.55891273 energy(sigma->0) = -846.46262159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4624960E-04 (-0.6750678E-06)
number of electron 560.0000082 magnetization
augmentation part 41.6772274 magnetization
Broyden mixing:
rms(total) = 0.10380E-02 rms(broyden)= 0.10373E-02
rms(prec ) = 0.12015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3623
7.2078 3.1192 2.6007 1.7785 1.7785 1.2535 1.2535 1.2517 0.9490 0.9490
0.8027 0.8027 1.0326 0.9171 0.9171 0.7028 0.7028 0.3676 0.3676 0.2110
0.5677 0.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -78038.83802785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97570644
PAW double counting = 82403.30557263 -82006.72330807
entropy T*S EENTRO = 0.14444843
eigenvalues EBANDS = -5198.44644769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41452226 eV
energy without entropy = -846.55897069 energy(sigma->0) = -846.46267174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3974495E-04 (-0.3006451E-06)
number of electron 560.0000082 magnetization
augmentation part 41.6772224 magnetization
Broyden mixing:
rms(total) = 0.80292E-03 rms(broyden)= 0.80256E-03
rms(prec ) = 0.93111E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4340
7.6793 3.4613 2.5297 2.4633 2.4633 1.1133 1.1133 1.1484 1.1484 1.0460
1.0460 0.9794 0.9794 0.8007 0.8007 0.8639 0.6965 0.6965 0.3676 0.3676
0.2110 0.5684 0.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -78038.85242849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97566933
PAW double counting = 82402.99109559 -82006.40879009
entropy T*S EENTRO = 0.14444868
eigenvalues EBANDS = -5198.43209087
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41456201 eV
energy without entropy = -846.55901069 energy(sigma->0) = -846.46271157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.4900964E-04 (-0.5551985E-06)
number of electron 560.0000082 magnetization
augmentation part 41.6772004 magnetization
Broyden mixing:
rms(total) = 0.40232E-03 rms(broyden)= 0.39258E-03
rms(prec ) = 0.44726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4476
7.9254 4.0034 2.5759 2.5759 2.0975 1.2394 1.2394 1.1996 1.1996 0.9759
0.9759 0.8011 0.8011 0.9786 0.9786 0.9809 0.8535 0.6933 0.6933 0.3676
0.3676 0.2110 0.5688 0.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -78038.87518706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97589970
PAW double counting = 82401.81541108 -82005.23283929
entropy T*S EENTRO = 0.14444409
eigenvalues EBANDS = -5198.40987338
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41461102 eV
energy without entropy = -846.55905511 energy(sigma->0) = -846.46275905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.6739596E-05 (-0.1919429E-06)
number of electron 560.0000082 magnetization
augmentation part 41.6772004 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.45036285
-Hartree energ DENC = -78038.88385247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97598368
PAW double counting = 82401.84864573 -82005.26607494
entropy T*S EENTRO = 0.14440466
eigenvalues EBANDS = -5198.40125826
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41461776 eV
energy without entropy = -846.55902242 energy(sigma->0) = -846.46275264
--------------------------------------------------------------------------------------------------------
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 -90.1023 2 -90.1218 3 -90.1553 4 -89.9159 5 -89.9457
6 -90.1084 7 -90.2439 8 -90.0527 9 -90.0705 10 -89.6821
11 -89.9159 12 -90.2376 13 -90.1062 14 -90.0718 15 -90.2386
16 -90.0815 17 -91.0033 18 -89.9194 19 -90.2086 20 -90.0737
21 -90.2824 22 -90.0221 23 -89.9985 24 -90.5309 25 -89.9208
26 -90.3591 27 -90.0865 28 -91.1283 29 -90.6450 30 -90.4755
31 -90.2599 32 -75.4689 33 -76.0924 34 -75.9936 35 -75.9956
36 -76.4610 37 -75.9514 38 -75.9848 39 -75.6143 40 -75.9869
41 -76.1581 42 -76.0070 43 -75.7015 44 -75.9856 45 -76.2317
46 -75.9612 47 -76.5017 48 -75.4513 49 -75.9398 50 -75.9461
51 -75.9155 52 -76.4478 53 -76.0827 54 -76.0051 55 -76.1172
56 -75.9935 57 -76.1357 58 -76.0032 59 -76.1800 60 -75.9431
61 -75.9081 62 -76.3793 63 -75.4576 64 -76.2885 65 -75.9523
66 -76.7339 67 -76.4923 68 -76.2210 69 -75.9452 70 -76.4257
71 -76.0042 72 -76.2157 73 -75.9980 74 -76.3505 75 -76.0303
76 -76.5366 77 -76.0792 78 -76.2177 79 -75.4545 80 -75.8892
81 -75.9305 82 -76.3866 83 -76.4979 84 -76.0061 85 -75.9838
86 -76.7262 87 -76.0149 88 -76.3379 89 -76.0110 90 -76.2897
91 -75.9510 92 -75.9280 93 -75.9689 94 -76.0049 95 -76.2281
96 -76.3290 97 -76.1568 98 -76.2195 99 -75.7229 100 -75.7162
101 -76.0500 102 -38.9476 103 -40.6892 104 -38.9610 105 -40.6693
106 -38.9296 107 -40.7142 108 -38.9471 109 -40.7220 110 -40.2917
111 -40.2321 112 -40.4348 113 -40.0941 114 -39.8643 115 -40.0391
116 -40.3517 117 -40.0484
E-fermi : -2.3019 XC(G=0): -6.1297 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2185 2.00000
2 -21.6952 2.00000
3 -21.6528 2.00000
4 -21.5364 2.00000
5 -21.5060 2.00000
6 -21.4027 2.00000
7 -21.3865 2.00000
8 -21.3425 2.00000
9 -21.3088 2.00000
10 -21.2839 2.00000
11 -21.2746 2.00000
12 -21.2564 2.00000
13 -21.2090 2.00000
14 -21.1013 2.00000
15 -21.0812 2.00000
16 -20.9739 2.00000
17 -20.9437 2.00000
18 -20.9280 2.00000
19 -20.8718 2.00000
20 -20.8258 2.00000
21 -20.7759 2.00000
22 -20.7668 2.00000
23 -20.7439 2.00000
24 -20.7056 2.00000
25 -20.6145 2.00000
26 -20.5347 2.00000
27 -20.4723 2.00000
28 -20.4238 2.00000
29 -20.3699 2.00000
30 -20.3355 2.00000
31 -20.3041 2.00000
32 -20.2798 2.00000
33 -20.2610 2.00000
34 -20.2077 2.00000
35 -20.1905 2.00000
36 -20.1131 2.00000
37 -20.1079 2.00000
38 -20.0834 2.00000
39 -20.0525 2.00000
40 -20.0452 2.00000
41 -20.0355 2.00000
42 -19.9628 2.00000
43 -19.9463 2.00000
44 -19.9121 2.00000
45 -19.8923 2.00000
46 -19.8446 2.00000
47 -19.8378 2.00000
48 -19.8135 2.00000
49 -19.7698 2.00000
50 -19.7565 2.00000
51 -19.7434 2.00000
52 -19.7362 2.00000
53 -19.7124 2.00000
54 -19.6875 2.00000
55 -19.6726 2.00000
56 -19.6687 2.00000
57 -19.6616 2.00000
58 -19.6475 2.00000
59 -19.6414 2.00000
60 -19.6352 2.00000
61 -19.6298 2.00000
62 -19.6186 2.00000
63 -19.6158 2.00000
64 -19.6025 2.00000
65 -19.5855 2.00000
66 -19.5659 2.00000
67 -19.5579 2.00000
68 -19.5503 2.00000
69 -19.5399 2.00000
70 -19.4047 2.00000
71 -11.5438 2.00000
72 -11.1170 2.00000
73 -11.0326 2.00000
74 -10.7846 2.00000
75 -10.7674 2.00000
76 -10.7278 2.00000
77 -10.7146 2.00000
78 -10.6768 2.00000
79 -10.6283 2.00000
80 -10.5537 2.00000
81 -10.3555 2.00000
82 -9.9620 2.00000
83 -9.9460 2.00000
84 -9.9211 2.00000
85 -9.7924 2.00000
86 -9.7773 2.00000
87 -9.7532 2.00000
88 -9.7376 2.00000
89 -9.6897 2.00000
90 -9.5997 2.00000
91 -9.5591 2.00000
92 -9.2949 2.00000
93 -9.0304 2.00000
94 -8.8990 2.00000
95 -8.8830 2.00000
96 -8.7930 2.00000
97 -8.7496 2.00000
98 -8.7388 2.00000
99 -8.6964 2.00000
100 -8.6398 2.00000
101 -8.5706 2.00000
102 -8.5121 2.00000
103 -8.4555 2.00000
104 -8.3380 2.00000
105 -8.2896 2.00000
106 -8.2617 2.00000
107 -8.1678 2.00000
108 -8.1229 2.00000
109 -8.0233 2.00000
110 -8.0151 2.00000
111 -8.0094 2.00000
112 -7.9811 2.00000
113 -7.9151 2.00000
114 -7.8933 2.00000
115 -7.8747 2.00000
116 -7.8394 2.00000
117 -7.8192 2.00000
118 -7.8009 2.00000
119 -7.7651 2.00000
120 -7.7269 2.00000
121 -7.6985 2.00000
122 -7.6684 2.00000
123 -7.6606 2.00000
124 -7.6112 2.00000
125 -7.5790 2.00000
126 -7.5428 2.00000
127 -7.5210 2.00000
128 -7.4841 2.00000
129 -7.4616 2.00000
130 -7.4497 2.00000
131 -7.4079 2.00000
132 -7.3821 2.00000
133 -7.3405 2.00000
134 -7.3388 2.00000
135 -7.3265 2.00000
136 -7.2566 2.00000
137 -7.2054 2.00000
138 -7.1823 2.00000
139 -7.0138 2.00000
140 -6.9408 2.00000
141 -6.7471 2.00000
142 -6.3758 2.00000
143 -6.0536 2.00000
144 -5.8458 2.00000
145 -5.7320 2.00000
146 -5.6961 2.00000
147 -5.6541 2.00000
148 -5.5946 2.00000
149 -5.5227 2.00000
150 -5.4939 2.00000
151 -5.4487 2.00000
152 -5.4195 2.00000
153 -5.3851 2.00000
154 -5.3510 2.00000
155 -5.3316 2.00000
156 -5.2918 2.00000
157 -5.2860 2.00000
158 -5.2749 2.00000
159 -5.2457 2.00000
160 -5.2332 2.00000
161 -5.2294 2.00000
162 -5.1766 2.00000
163 -5.1509 2.00000
164 -5.1288 2.00000
165 -5.1092 2.00000
166 -5.1044 2.00000
167 -5.0832 2.00000
168 -5.0103 2.00000
169 -4.9927 2.00000
170 -4.9604 2.00000
171 -4.9221 2.00000
172 -4.9148 2.00000
173 -4.8876 2.00000
174 -4.8546 2.00000
175 -4.8287 2.00000
176 -4.8216 2.00000
177 -4.7936 2.00000
178 -4.7644 2.00000
179 -4.7146 2.00000
180 -4.7028 2.00000
181 -4.6807 2.00000
182 -4.6539 2.00000
183 -4.6491 2.00000
184 -4.6233 2.00000
185 -4.5901 2.00000
186 -4.5651 2.00000
187 -4.5617 2.00000
188 -4.5408 2.00000
189 -4.5382 2.00000
190 -4.5224 2.00000
191 -4.4952 2.00000
192 -4.4548 2.00000
193 -4.4315 2.00000
194 -4.4191 2.00000
195 -4.4001 2.00000
196 -4.3898 2.00000
197 -4.3490 2.00000
198 -4.3351 2.00000
199 -4.3231 2.00000
200 -4.2754 2.00000
201 -4.2497 2.00000
202 -4.2267 2.00000
203 -4.1941 2.00000
204 -4.1682 2.00000
205 -4.1497 2.00000
206 -4.1437 2.00000
207 -4.1132 2.00000
208 -4.0881 2.00000
209 -4.0814 2.00000
210 -4.0645 2.00000
211 -4.0516 2.00000
212 -4.0295 2.00000
213 -3.9843 2.00000
214 -3.9439 2.00000
215 -3.9056 2.00000
216 -3.8797 2.00000
217 -3.8694 2.00000
218 -3.8081 2.00000
219 -3.7995 2.00000
220 -3.7779 2.00000
221 -3.7726 2.00000
222 -3.7574 2.00000
223 -3.7302 2.00000
224 -3.6962 2.00000
225 -3.6734 2.00000
226 -3.6466 2.00000
227 -3.6305 2.00000
228 -3.6136 2.00000
229 -3.5999 2.00000
230 -3.5876 2.00000
231 -3.5646 2.00000
232 -3.5535 2.00000
233 -3.5397 2.00000
234 -3.5186 2.00000
235 -3.4893 2.00000
236 -3.4438 2.00000
237 -3.4200 2.00000
238 -3.4103 2.00000
239 -3.3977 2.00000
240 -3.3691 2.00000
241 -3.3631 2.00000
242 -3.3374 2.00000
243 -3.2973 2.00000
244 -3.2850 2.00000
245 -3.2673 2.00000
246 -3.2224 2.00000
247 -3.2061 2.00000
248 -3.1847 2.00000
249 -3.1646 2.00000
250 -3.1509 2.00000
251 -3.1276 2.00000
252 -3.1077 2.00000
253 -3.0833 2.00000
254 -3.0698 2.00000
255 -3.0384 2.00000
256 -3.0165 2.00001
257 -2.9951 2.00001
258 -2.9627 2.00003
259 -2.9603 2.00003
260 -2.9532 2.00004
261 -2.9409 2.00006
262 -2.9046 2.00017
263 -2.8840 2.00031
264 -2.8711 2.00043
265 -2.8560 2.00064
266 -2.8148 2.00172
267 -2.7665 2.00492
268 -2.7397 2.00828
269 -2.7093 2.01416
270 -2.6656 2.02744
271 -2.6583 2.03026
272 -2.5911 2.05995
273 -2.5474 2.07091
274 -2.5413 2.07068
275 -2.5074 2.05552
276 -2.4901 2.03582
277 -2.4583 1.97055
278 -2.4519 1.95246
279 -2.4061 1.76304
280 -2.3923 1.68514
281 2.6523 -0.00000
282 3.1210 0.00000
283 3.6673 0.00000
284 4.0489 0.00000
285 4.3818 0.00000
286 4.4069 0.00000
287 4.4774 0.00000
288 4.5702 0.00000
289 4.6405 0.00000
290 4.8511 0.00000
291 4.9447 0.00000
292 5.0738 0.00000
293 5.1181 0.00000
294 5.2991 0.00000
295 5.3024 0.00000
296 5.3834 0.00000
297 5.4102 0.00000
298 5.4440 0.00000
299 5.5268 0.00000
300 5.5463 0.00000
301 5.5991 0.00000
302 5.7128 0.00000
303 5.7717 0.00000
304 5.8443 0.00000
305 5.8554 0.00000
306 5.9464 0.00000
307 6.0161 0.00000
308 6.0891 0.00000
309 6.1604 0.00000
310 6.2256 0.00000
311 6.2517 0.00000
312 6.2821 0.00000
313 6.3406 0.00000
314 6.3760 0.00000
315 6.4137 0.00000
316 6.4521 0.00000
317 6.4790 0.00000
318 6.4946 0.00000
319 6.5493 0.00000
320 6.5600 0.00000
321 6.6071 0.00000
322 6.6202 0.00000
323 6.6471 0.00000
324 6.6789 0.00000
325 6.7006 0.00000
326 6.7501 0.00000
327 6.7878 0.00000
328 6.7970 0.00000
329 6.8626 0.00000
330 6.8799 0.00000
331 6.9137 0.00000
332 6.9294 0.00000
333 6.9432 0.00000
334 6.9939 0.00000
335 7.0281 0.00000
336 7.0427 0.00000
337 7.0811 0.00000
338 7.0973 0.00000
339 7.1789 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1988 2.00000
2 -21.7510 2.00000
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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 57498.67227 57415.47120-68878.88178 14.38306 306.56826 -150.56896
Hartree 67588.30576 67192.45873-56741.93474 35.94635 299.61498 -41.61530
E(xc) -2611.13755 -2609.42429 -2610.90369 0.82210 -0.15560 -0.37806
Local ************************117730.42563 -26.06541 -608.91517 148.96126
n-local -803.27984 -795.78322 -779.08934 -9.16002 -0.61940 -4.05445
augment 336.91444 331.38226 328.84792 -0.39953 0.29984 3.15220
Kinetic 10557.02279 10467.78104 10427.23439 -8.43753 3.72377 47.54768
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.5754905 -26.0518920 -40.7044274 7.0890222 0.5166972 3.0443750
in kB -11.2181168 -18.7636574 -29.3170234 5.1058089 0.3721469 2.1926856
external PRESSURE = -19.7662658 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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0.690E+02 -.475E+02 0.909E+03 -.903E+02 0.409E+02 -.934E+03 0.214E+02 0.662E+01 0.247E+02 -.264E-03 0.846E-04 0.127E-02
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0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.556E+03 0.162E+02 0.109E+02 0.119E+02 -.358E-03 -.359E-03 0.642E-04
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0.108E+02 0.637E+02 -.128E+03 -.152E+02 -.796E+02 0.114E+03 0.539E+01 0.156E+02 0.124E+02 -.935E-03 -.393E-03 -.122E-02
0.552E+01 -.823E+02 0.643E+03 -.834E+01 0.102E+03 -.637E+03 0.274E+01 -.197E+02 -.510E+01 -.403E-03 -.187E-03 0.809E-03
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0.151E+02 0.213E+03 -.903E+03 -.211E+02 -.236E+03 0.919E+03 0.600E+01 0.223E+02 -.160E+02 -.650E-05 0.133E-03 -.580E-03
-.150E+02 -.616E+02 0.290E+03 0.184E+02 0.779E+02 -.299E+03 -.338E+01 -.163E+02 0.897E+01 0.110E-03 -.662E-04 -.915E-03
0.770E+02 0.125E+03 -.990E+03 -.897E+02 -.127E+03 0.102E+04 0.127E+02 0.238E+01 -.287E+02 0.261E-04 0.136E-03 0.207E-03
0.710E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 -.177E-03 -.230E-03 0.189E-02
0.442E+02 -.583E+02 -.112E+03 -.553E+02 0.705E+02 0.127E+03 0.109E+02 -.122E+02 -.154E+02 0.797E-04 0.191E-03 -.146E-02
0.624E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.121E+02 0.138E+02 -.163E-03 0.371E-03 0.143E-03
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0.448E+01 0.491E+02 0.702E+03 -.454E+01 -.641E+02 -.705E+03 0.157E+00 0.151E+02 0.362E+01 0.589E-03 0.854E-03 0.204E-03
0.486E+02 0.626E+02 -.184E+03 -.630E+02 -.761E+02 0.169E+03 0.133E+02 0.138E+02 0.173E+02 -.498E-03 0.335E-03 -.134E-02
0.119E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.414E+01 0.225E-04 0.240E-03 0.719E-03
0.246E+02 0.153E+02 -.390E+03 -.348E+02 -.896E+01 0.402E+03 0.101E+02 -.631E+01 -.121E+02 -.223E-03 0.185E-03 -.150E-02
-.361E+02 0.227E+02 0.127E+03 0.458E+02 -.301E+02 -.112E+03 -.971E+01 0.739E+01 -.145E+02 -.725E-03 0.125E-03 -.943E-03
0.595E+02 -.120E+03 -.648E+03 -.776E+02 0.122E+03 0.629E+03 0.183E+02 -.219E+01 0.190E+02 -.113E-03 -.156E-05 -.838E-03
-.236E+02 -.527E+02 0.302E+03 0.293E+02 0.658E+02 -.313E+03 -.570E+01 -.131E+02 0.113E+02 0.702E-04 0.277E-03 -.771E-03
0.400E+02 -.137E+03 -.821E+03 -.125E+02 0.123E+03 0.816E+03 -.275E+02 0.146E+02 0.436E+01 -.927E-04 -.197E-03 0.958E-04
0.548E+02 0.100E+03 -.911E+03 -.617E+02 -.103E+03 0.924E+03 0.700E+01 0.317E+01 -.130E+02 -.650E-03 -.571E-03 -.223E-04
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0.839E+02 -.155E+03 -.694E+03 -.962E+02 0.180E+03 0.669E+03 0.122E+02 -.245E+02 0.253E+02 -.216E-03 0.136E-03 -.301E-03
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0.162E+03 -.123E+03 -.861E+03 -.197E+03 0.134E+03 0.847E+03 0.345E+02 -.114E+02 0.145E+02 -.897E-03 -.348E-03 0.727E-03
-.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.707E-04 -.445E-03 0.117E-03
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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 0.390E-04 0.729E-04 0.227E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.399E-04 0.225E-03 0.137E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.638E-04 -.125E-03 0.200E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.331E-04 -.796E-04 0.138E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.127E-03 -.200E-03 0.284E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.591E-04 0.153E-03 0.161E-03
-.309E+02 0.424E+02 -.300E+02 0.364E+02 -.459E+02 0.255E+02 -.546E+01 0.352E+01 0.442E+01 0.228E-04 -.118E-04 -.225E-03
0.466E+02 0.542E+02 -.952E+02 -.525E+02 -.588E+02 0.919E+02 0.587E+01 0.466E+01 0.331E+01 -.366E-06 0.652E-04 -.652E-04
0.505E+02 -.748E+02 -.149E+03 -.557E+02 0.811E+02 0.149E+03 0.524E+01 -.635E+01 0.199E+00 -.392E-04 0.908E-04 -.629E-04
-.259E+02 0.756E+02 -.160E+03 0.284E+02 -.833E+02 0.160E+03 -.247E+01 0.775E+01 -.357E+00 -.855E-05 0.223E-04 0.917E-04
0.263E+02 -.333E+01 -.197E+03 -.305E+02 0.695E+00 0.203E+03 0.415E+01 0.269E+01 -.647E+01 0.563E-04 -.538E-05 -.703E-04
-.798E+02 -.498E+02 -.152E+03 0.866E+02 0.549E+02 0.152E+03 -.666E+01 -.505E+01 -.785E-01 0.592E-03 0.332E-03 0.111E-03
-.165E+02 -.181E+02 -.196E+03 0.201E+02 0.184E+02 0.204E+03 -.340E+01 -.293E+00 -.787E+01 -.155E-03 -.207E-04 0.306E-03
0.484E+02 -.676E+02 -.203E+03 -.510E+02 0.714E+02 0.210E+03 0.262E+01 -.381E+01 -.690E+01 -.152E-04 -.924E-04 -.108E-03
-----------------------------------------------------------------------------------------------
-.968E+02 -.777E+02 0.561E+02 0.327E-12 0.156E-12 0.284E-13 0.969E+02 0.777E+02 -.560E+02 -.799E-03 -.519E-04 -.378E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.042420 0.030908 0.038506
3.59852 1.21201 7.19910 -0.068743 -0.054522 0.022881
2.94341 0.86719 14.27049 0.001062 0.006755 -0.184273
0.93550 3.87752 3.50982 -0.017693 -0.011360 0.084891
0.86725 3.72603 10.84013 -0.211903 0.298693 -0.721561
3.38170 3.61775 5.35951 0.014637 0.014107 0.066735
3.33752 3.39093 12.57059 -0.130376 -0.171719 0.036192
1.21249 6.15458 8.95201 -0.046206 -0.163487 0.083851
3.65594 6.08705 7.18763 0.018424 0.022543 0.113930
3.08176 5.79066 14.36890 -0.075387 0.044393 0.004025
1.06302 8.73520 3.43736 0.016909 -0.009858 0.087493
0.81718 8.54004 10.86348 0.225970 0.006132 -0.026091
3.46113 8.49872 5.35635 -0.001602 -0.048114 0.089841
3.31940 8.20191 12.61829 -0.010336 0.009987 0.076556
6.04509 1.69179 9.06343 0.064203 -0.090004 -0.233982
8.42924 0.96791 7.22369 0.073509 -0.004096 -0.010778
7.88135 1.21979 14.47963 0.063541 0.029485 0.035868
5.77098 3.59982 3.48316 0.014762 0.022414 0.070253
5.80366 4.14238 10.80307 -0.169804 0.902098 -0.329151
8.20936 3.39079 5.37960 0.035254 0.001485 0.099437
8.12486 3.45241 12.56244 -0.051505 -0.037358 -0.083184
6.11699 6.61877 9.02632 -0.049246 -0.070784 0.104696
8.49158 5.89577 7.15046 -0.006793 0.029549 0.087784
7.92636 6.44652 15.32602 -0.113302 -0.020360 0.061553
5.84218 8.47711 3.46119 0.001066 0.011752 0.078073
5.70641 9.01642 10.85556 0.327427 -0.661623 0.451664
8.30775 8.28976 5.30811 0.003293 -0.013128 0.116564
8.14016 8.34842 12.78257 0.062376 -0.003349 -0.038954
9.38653 3.80180 15.24948 -0.097177 -0.082125 0.027977
5.24094 2.20736 15.29102 0.013619 0.068191 0.040416
5.81955 4.91296 16.85847 -0.008926 -0.057568 -0.231390
0.65333 0.17188 2.42458 -0.010220 -0.012072 -0.031424
0.74994 0.30361 10.27605 -0.125646 0.027668 -0.122038
2.89341 2.36961 6.29161 -0.002436 0.039001 -0.017966
2.95436 1.81390 12.92063 0.062150 -0.003166 0.113770
1.46045 2.64167 2.52413 0.008867 0.008818 -0.040839
1.47769 2.71859 9.72552 -0.036181 -0.103912 -0.069392
4.03057 4.79419 6.27937 0.010013 -0.109252 -0.058986
3.41805 4.27712 13.93037 0.033521 0.021202 0.037038
4.48867 3.03385 4.31613 0.054896 -0.022424 -0.047573
4.32554 3.67707 11.26406 -0.403385 -0.665099 1.158312
2.12600 4.26732 4.55778 -0.071599 0.019156 -0.050976
1.88805 3.95381 12.04075 -0.006529 -0.016252 -0.013528
2.56083 0.70821 8.35057 0.042620 -0.001124 -0.028791
1.45752 0.70787 14.92069 -0.006472 0.050547 0.009472
0.09234 1.43359 7.87808 -0.023213 0.027727 -0.041436
8.73565 2.26607 15.43091 -0.016765 0.077294 -0.020626
0.45069 5.09392 2.57366 0.006464 -0.002773 -0.017346
0.64666 5.15975 10.10701 -0.246155 0.127993 -0.341681
2.96019 7.25541 6.28748 -0.024429 0.083208 -0.067270
3.61625 6.70195 13.12414 0.036339 -0.058661 -0.035404
1.57142 7.45479 2.50207 0.002740 -0.011478 -0.031850
1.35941 7.60751 9.65855 -0.018117 0.101870 0.099576
4.06550 9.69238 6.28906 0.018545 -0.061903 -0.039917
3.64211 9.19886 13.86828 -0.008936 0.027694 0.001087
4.59993 7.91068 4.35144 0.056961 0.007826 -0.042451
4.24174 8.50351 11.33393 0.350861 0.222370 -0.411677
2.23129 9.13437 4.50555 -0.067983 0.022044 -0.051845
1.77335 8.46631 12.18182 -0.060472 -0.001120 -0.063874
2.65578 5.64968 8.40041 0.022850 0.021600 -0.051040
0.23574 6.28246 7.66394 0.011685 0.048222 -0.048186
9.00356 5.28854 15.90127 -0.028913 -0.013251 -0.025133
5.39286 9.64919 2.45196 0.025796 -0.019025 -0.026148
5.56414 0.80571 10.34677 0.079018 -0.044754 0.251779
7.92117 1.92295 6.01240 -0.025252 0.061138 -0.024377
7.60198 1.97366 13.04619 -0.007958 0.003226 -0.007026
6.29447 2.33133 2.54012 -0.008781 -0.005217 -0.030728
6.37552 3.18754 9.61375 0.057700 -0.053381 0.205012
8.52188 4.35878 6.64657 -0.009273 -0.108078 -0.088514
8.93855 4.19265 13.73247 0.037428 0.063418 0.014531
9.45771 3.23266 4.35854 0.091976 -0.016884 -0.078064
9.17844 3.20512 11.41567 1.043148 -0.326875 -1.658048
6.93539 3.97313 4.56129 -0.069603 0.019764 -0.050520
6.84113 4.26478 12.05067 0.006079 0.002941 0.039192
7.34988 0.97375 8.43341 -0.101811 0.030025 0.071248
6.46663 1.06384 15.31443 0.014514 -0.031750 -0.054518
4.90850 1.83569 7.92020 0.043988 0.017276 0.059646
3.79861 1.49214 15.52276 0.009820 -0.023187 0.020495
5.35614 4.78866 2.48025 0.012355 0.009344 -0.044320
5.68422 5.66589 10.26642 -0.211904 0.031370 -0.326835
8.00619 6.80270 5.89388 -0.017382 0.077546 -0.068192
8.04616 7.01369 13.76242 0.002851 -0.007333 0.004900
6.33458 7.19421 2.52223 0.011578 0.004010 -0.028195
6.27448 8.11851 9.63065 -0.022060 0.122245 -0.051930
8.62408 9.22829 6.60010 0.004204 -0.070243 -0.056251
8.56385 9.54501 13.94441 0.017648 0.063627 -0.024827
9.55504 8.15649 4.28762 0.092883 -0.006182 -0.071667
9.08290 8.09782 11.38952 -1.033375 0.298544 2.154546
7.03777 8.88650 4.49301 -0.084988 0.050252 -0.073925
6.70858 8.84452 12.16542 0.003055 0.022056 0.033022
7.51958 6.08489 8.43223 -0.006939 -0.012864 -0.023915
6.46327 5.75636 15.57827 0.172060 0.024476 0.071696
5.02470 6.66391 7.83341 -0.033078 0.016955 -0.079477
3.94412 5.90050 15.74763 -0.026687 0.185164 0.284926
5.36350 3.41760 16.34699 0.094196 -0.021051 -0.011402
5.25672 2.71075 13.71407 -0.038444 -0.003224 -0.006206
8.17595 7.66779 16.40104 -0.018464 -0.002078 -0.031138
1.16848 3.60744 15.76274 0.049049 -0.023514 0.014057
1.56953 6.33815 14.64376 -0.142239 -0.013217 0.003354
7.05892 4.54911 17.91524 0.118157 -0.058055 0.050224
4.77131 5.64482 17.93401 -0.056363 -0.010499 -0.340488
0.96103 1.11568 2.52083 -0.000537 -0.002596 0.004700
1.90207 2.92574 1.70741 0.006958 -0.012104 0.017372
0.89076 5.98822 2.57460 -0.000342 -0.007317 0.009873
2.00258 7.70348 1.66802 0.001011 -0.010347 0.033117
5.72800 0.84158 2.53904 0.001620 -0.012476 -0.012999
6.67070 2.59686 1.68494 0.001377 -0.005993 0.022120
5.73064 5.71084 2.54542 0.006003 -0.005750 0.007185
6.72419 7.44694 1.66909 0.007795 -0.013703 0.029311
5.94962 2.25745 13.18531 0.068751 0.007435 -0.058760
0.77228 0.15269 14.50261 -0.031824 -0.029723 -0.033791
7.54317 8.40592 16.35109 0.079124 -0.019595 0.035054
1.44472 2.66793 15.79165 0.025240 0.025585 0.007088
1.09305 5.99853 15.42581 0.007900 0.047545 -0.067679
7.81730 5.15325 17.90703 0.169721 -0.007651 -0.014779
5.17231 5.66811 18.80958 0.180966 -0.044365 0.459470
3.60866 6.36035 16.53819 0.007636 -0.005700 -0.127029
-----------------------------------------------------------------------------------
total drift: 0.009227 -0.006839 0.042635
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4146177561 eV
energy without entropy= -846.5590224173 energy(sigma->0) = -846.46275264
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.981 0.498 2.109
4 0.627 0.982 0.504 2.113
5 0.625 0.999 0.532 2.156
6 0.619 0.975 0.509 2.103
7 0.607 0.933 0.478 2.018
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.998 0.512 2.141
11 0.627 0.983 0.505 2.115
12 0.621 0.983 0.517 2.121
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.527 2.152
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.945 0.471 2.035
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 1.032 0.558 2.226
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.457 2.006
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.504 2.087
27 0.617 0.981 0.519 2.116
28 0.597 0.881 0.423 1.902
29 0.622 0.955 0.473 2.050
30 0.623 0.967 0.489 2.079
31 0.611 0.922 0.453 1.985
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.238 2.967 0.006 4.210
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.008 0.006 4.252
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.220
42 1.234 2.991 0.005 4.230
43 1.239 3.004 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.237 2.994 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.982 0.007 4.230
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.953 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.241 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.020 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.952 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.242 2.973 0.007 4.223
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 2.963 0.004 4.196
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 2.946 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.950 0.005 4.194
89 1.233 2.993 0.005 4.232
90 1.229 2.983 0.004 4.217
91 1.231 3.009 0.005 4.245
92 1.239 2.968 0.006 4.214
93 1.230 3.008 0.005 4.243
94 1.240 2.988 0.010 4.238
95 1.227 2.998 0.004 4.230
96 1.246 2.979 0.011 4.236
97 1.244 2.951 0.011 4.206
98 1.246 2.958 0.011 4.214
99 1.243 2.964 0.010 4.218
100 1.246 2.949 0.011 4.206
101 1.248 2.950 0.011 4.210
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.157 0.006 0.000 0.164
117 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 108.13 239.28 16.09 363.50
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): 1068.203
User time (sec): 857.653
System time (sec): 210.550
Elapsed time (sec): 1068.621
Maximum memory used (kb): 947944.
Average memory used (kb): N/A
Minor page faults: 339384
Major page faults: 0
Voluntary context switches: 24576