iterations/neb0_image08_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 02:53:18
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 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 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 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.349 0.537- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.314 0.597 0.613- 39 1.62 94 1.62 51 1.63 99 1.63
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 51 1.61 57 1.61 59 1.63 55 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 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 0.833 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.660 0.654- 92 1.64 97 1.65 82 1.67 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.540 0.224 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.612 0.494 0.721- 95 1.64 92 1.65 100 1.66 101 1.66
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.304 0.188 0.552- 3 1.64 7 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.351 0.441 0.595- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.59 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.150 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.369 0.688 0.559- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.944 0.592- 3 1.63 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.871 0.520- 14 1.63 12 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.927 0.544 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.780 0.202 0.557- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.431 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.58 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.438 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.106 0.653- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.391 0.152 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.823 0.720 0.587- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.880 0.980 0.595- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.70
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.667 0.583 0.666- 24 1.64 31 1.65
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.671- 117 0.98 10 1.62
95 0.555 0.345 0.699- 30 1.61 31 1.64
96 0.540 0.278 0.586- 110 0.98 30 1.65
97 0.837 0.786 0.700- 112 0.97 24 1.65
98 0.121 0.369 0.672- 113 0.98 29 1.62
99 0.156 0.649 0.622- 114 0.98 10 1.63
100 0.741 0.453 0.764- 115 0.97 31 1.66
101 0.504 0.575 0.765- 116 0.97 31 1.66
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.611 0.233 0.563- 96 0.98
111 0.080 0.016 0.619- 45 0.98
112 0.773 0.862 0.697- 97 0.97
113 0.148 0.272 0.674- 98 0.98
114 0.108 0.618 0.657- 99 0.98
115 0.814 0.520 0.767- 100 0.97
116 0.539 0.571 0.804- 101 0.97
117 0.369 0.663 0.705- 94 0.98
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)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.302382650 0.089461790 0.609209440
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341551800 0.349290300 0.536940920
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.314060380 0.596995910 0.613074990
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339197550 0.842229330 0.538549430
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.809709390 0.124597400 0.617820220
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832663160 0.354247810 0.536208600
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813603630 0.660439910 0.654092540
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834454910 0.856781310 0.545551940
0.963696490 0.390276380 0.650785840
0.539673620 0.223826570 0.653264900
0.611639030 0.494333330 0.721265880
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304024260 0.187713630 0.552174570
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.351151070 0.441111750 0.594923400
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192626120 0.405737420 0.514231190
0.261885800 0.073200270 0.356510000
0.149549400 0.073528430 0.636895980
0.008559350 0.147641230 0.336342060
0.896051160 0.232967320 0.658450020
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.368645140 0.687661820 0.559066110
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373191380 0.944144020 0.591851730
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180788410 0.870525430 0.520044670
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927314000 0.544269290 0.678262980
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.779842940 0.202202720 0.556740920
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.915871650 0.430694660 0.586220030
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700791790 0.437656230 0.514596770
0.753356380 0.100451130 0.360046030
0.664675790 0.105703660 0.653256110
0.502812360 0.188906410 0.338139770
0.390809440 0.152094010 0.662970530
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823408650 0.719882420 0.587427470
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880336960 0.979504970 0.594823400
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687608450 0.908324870 0.519380770
0.770772090 0.624976230 0.359995680
0.667132710 0.583474170 0.665758810
0.514737690 0.684396840 0.334435130
0.402016030 0.615167580 0.671359060
0.555333870 0.345200820 0.699264470
0.540192150 0.278280140 0.586373540
0.836983420 0.785929480 0.700055550
0.120530210 0.368950430 0.672335980
0.156080400 0.648888430 0.622348320
0.740693760 0.453052470 0.763927990
0.503930210 0.574541290 0.765052520
0.097708310 0.115016470 0.107670390
0.194281350 0.300771950 0.072949800
0.090496510 0.615055630 0.109965350
0.204595300 0.791082100 0.071268450
0.586913040 0.086887250 0.108447700
0.683656500 0.267020260 0.071990670
0.587183350 0.586589550 0.108719710
0.689145210 0.764754320 0.071313980
0.611208160 0.232933280 0.563198470
0.079669990 0.016415510 0.618682600
0.773130090 0.862443700 0.697457240
0.147582960 0.272177950 0.673655280
0.107781810 0.618220100 0.656574720
0.814080340 0.520044900 0.766694780
0.538811650 0.571046750 0.803990790
0.368621720 0.662631710 0.705309390
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)
0.12270821 0.13100301 0.38622428
0.36837736 0.12490156 0.30736002
0.30238265 0.08946179 0.60920944
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34155180 0.34929030 0.53694092
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31406038 0.59699591 0.61307499
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33919755 0.84222933 0.53854943
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.80970939 0.12459740 0.61782022
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83266316 0.35424781 0.53620860
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81360363 0.66043991 0.65409254
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83445491 0.85678131 0.54555194
0.96369649 0.39027638 0.65078584
0.53967362 0.22382657 0.65326490
0.61163903 0.49433333 0.72126588
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30402426 0.18771363 0.55217457
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35115107 0.44111175 0.59492340
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19262612 0.40573742 0.51423119
0.26188580 0.07320027 0.35651000
0.14954940 0.07352843 0.63689598
0.00855935 0.14764123 0.33634206
0.89605116 0.23296732 0.65845002
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.36864514 0.68766182 0.55906611
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37319138 0.94414402 0.59185173
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18078841 0.87052543 0.52004467
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92731400 0.54426929 0.67826298
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.77984294 0.20220272 0.55674092
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91587165 0.43069466 0.58622003
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70079179 0.43765623 0.51459677
0.75335638 0.10045113 0.36004603
0.66467579 0.10570366 0.65325611
0.50281236 0.18890641 0.33813977
0.39080944 0.15209401 0.66297053
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82340865 0.71988242 0.58742747
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88033696 0.97950497 0.59482340
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68760845 0.90832487 0.51938077
0.77077209 0.62497623 0.35999568
0.66713271 0.58347417 0.66575881
0.51473769 0.68439684 0.33443513
0.40201603 0.61516758 0.67135906
0.55533387 0.34520082 0.69926447
0.54019215 0.27828014 0.58637354
0.83698342 0.78592948 0.70005555
0.12053021 0.36895043 0.67233598
0.15608040 0.64888843 0.62234832
0.74069376 0.45305247 0.76392799
0.50393021 0.57454129 0.76505252
0.09770831 0.11501647 0.10767039
0.19428135 0.30077195 0.07294980
0.09049651 0.61505563 0.10996535
0.20459530 0.79108210 0.07126845
0.58691304 0.08688725 0.10844770
0.68365650 0.26702026 0.07199067
0.58718335 0.58658955 0.10871971
0.68914521 0.76475432 0.07131398
0.61120816 0.23293328 0.56319847
0.07966999 0.01641551 0.61868260
0.77313009 0.86244370 0.69745724
0.14758296 0.27217795 0.67365528
0.10778181 0.61822010 0.65657472
0.81408034 0.52004490 0.76669478
0.53881165 0.57104675 0.80399079
0.36862172 0.66263171 0.70530939
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.94651330 0.87174431 14.27236381
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32819004 3.40359646 12.57928005
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.06030484 5.81731919 14.36292468
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30524947 8.20695210 12.61696371
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89006740 1.21411694 14.47409441
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11373628 3.45190402 12.56212349
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92801412 6.43553782 15.32387072
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13119567 8.34875125 12.78101627
9.39056698 3.80297794 15.24640241
5.25875245 2.18103772 15.30448103
5.96000643 4.81694215 16.89758623
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96250968 1.82914168 12.93616913
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.42172839 4.29833405 13.93767504
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87701055 3.95363526 12.04724377
2.55189904 0.71328685 8.35220220
1.45725721 0.71648455 14.92099521
0.08340505 1.43866339 7.87971415
8.73140924 2.27010812 15.42595636
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.59219621 6.70079683 13.09762192
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63649623 9.20004146 13.86571294
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76166012 8.48267836 12.18344011
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03604436 5.30353413 15.89012805
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.59903916 1.97032801 13.04314812
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92454644 4.19682659 13.73377527
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82873946 4.26466236 12.05580846
7.34094564 0.97882796 8.43504318
6.47681359 1.03001029 15.30427510
4.89956454 1.84076451 7.92183033
3.80817224 1.48205270 15.53186143
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02355738 7.01476466 13.76206279
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.57828505 9.54460987 13.93533227
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70027677 8.85100820 12.16788648
7.51064989 6.08996838 8.43386359
6.50075461 5.68555902 15.59718436
5.01576877 6.66898182 7.83503921
3.91737284 5.99438975 15.72838522
5.41135094 3.36374725 16.38214424
5.26380517 2.71165073 13.73737166
8.15583428 7.65834835 16.40067741
1.17448494 3.59517105 15.75127219
1.52089736 6.32297651 14.58017729
7.21755702 4.41468824 17.89706049
4.91045722 5.59851418 17.92340562
0.95210104 1.12075729 2.52246744
1.89313964 2.93081813 1.70904457
0.88182695 5.99329888 2.57623303
1.99364207 7.70855713 1.66965444
5.71906847 0.84665717 2.54067801
6.66176771 2.60193086 1.68657438
5.72170246 5.71591628 2.54705058
6.71525145 7.45201082 1.67072110
5.95580790 2.26977642 13.19443353
0.77632988 0.15995798 14.49429797
7.53362700 8.40392739 16.33980503
1.43809559 2.65218904 15.78218033
1.05026045 6.02413448 15.38202244
7.93265934 5.06748392 17.96187996
5.25035314 5.56446227 18.83563895
3.59196800 6.45689542 16.52376269
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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 1347
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) : 0.4236814E+04 (-0.2386330E+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 = 46086.87016460
-Hartree energ DENC = -76192.84213675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96713723
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00835182
eigenvalues EBANDS = -1930.23286430
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.81386536 eV
energy without entropy = 4236.82221719 energy(sigma->0) = 4236.81664930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4666798E+04 (-0.4568224E+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 = 46086.87016460
-Hartree energ DENC = -76192.84213675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96713723
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01168787
eigenvalues EBANDS = -6597.05051611
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.98374676 eV
energy without entropy = -429.99543462 energy(sigma->0) = -429.98764271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5130115E+03 (-0.5108646E+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 = 46086.87016460
-Hartree energ DENC = -76192.84213675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96713723
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18593879
eigenvalues EBANDS = -7110.23626252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.99524225 eV
energy without entropy = -943.18118104 energy(sigma->0) = -943.05722184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1217383E+02 (-0.1212901E+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 = 46086.87016460
-Hartree energ DENC = -76192.84213675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96713723
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18931231
eigenvalues EBANDS = -7122.41346788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.16907408 eV
energy without entropy = -955.35838639 energy(sigma->0) = -955.23217818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3989958E+00 (-0.3984604E+00)
number of electron 560.0000439 magnetization
augmentation part 51.8840317 magnetization
Broyden mixing:
rms(total) = 0.81250E+01 rms(broyden)= 0.81194E+01
rms(prec ) = 0.84376E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -76192.84213675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96713723
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18911526
eigenvalues EBANDS = -7122.81226664
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.56806990 eV
energy without entropy = -955.75718516 energy(sigma->0) = -955.63110832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1080029E+03 (-0.4716136E+02)
number of electron 560.0000369 magnetization
augmentation part 42.2458871 magnetization
Broyden mixing:
rms(total) = 0.37620E+01 rms(broyden)= 0.37597E+01
rms(prec ) = 0.37956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
1.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -77517.39963035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.81302765
PAW double counting = 45900.74474134 -45504.11323132
entropy T*S EENTRO = 0.06275388
eigenvalues EBANDS = -5750.26021637
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.56521957 eV
energy without entropy = -847.62797345 energy(sigma->0) = -847.58613753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5638113E+00 (-0.1483074E+01)
number of electron 560.0000368 magnetization
augmentation part 41.5604250 magnetization
Broyden mixing:
rms(total) = 0.14763E+01 rms(broyden)= 0.14761E+01
rms(prec ) = 0.15059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
1.2850 1.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -77735.98000661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.96911465
PAW double counting = 65513.14243171 -65116.19134831
entropy T*S EENTRO = 0.09441354
eigenvalues EBANDS = -5542.62334887
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00140830 eV
energy without entropy = -847.09582184 energy(sigma->0) = -847.03287948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3376918E+00 (-0.1556002E+00)
number of electron 560.0000371 magnetization
augmentation part 41.7817309 magnetization
Broyden mixing:
rms(total) = 0.60049E+00 rms(broyden)= 0.60042E+00
rms(prec ) = 0.61956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
1.0785 1.0785 2.3564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -77849.03504694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.00506621
PAW double counting = 75859.52217842 -75462.59644184
entropy T*S EENTRO = 0.04708369
eigenvalues EBANDS = -5433.19389166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66371653 eV
energy without entropy = -846.71080022 energy(sigma->0) = -846.67941110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.9701175E-01 (-0.7348939E-01)
number of electron 560.0000369 magnetization
augmentation part 41.7001396 magnetization
Broyden mixing:
rms(total) = 0.14700E+00 rms(broyden)= 0.14670E+00
rms(prec ) = 0.16486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
2.4619 1.1239 1.1239 0.8506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -77972.16394617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.30641380
PAW double counting = 82899.79015480 -82503.43399165
entropy T*S EENTRO = 0.09521897
eigenvalues EBANDS = -5314.74789013
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56670479 eV
energy without entropy = -846.66192375 energy(sigma->0) = -846.59844444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) : 0.2529085E-01 (-0.2860395E-01)
number of electron 560.0000371 magnetization
augmentation part 41.6764910 magnetization
Broyden mixing:
rms(total) = 0.15669E+00 rms(broyden)= 0.15597E+00
rms(prec ) = 0.18199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2204
2.5285 1.1368 1.1368 0.6499 0.6499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -77993.99225050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10694298
PAW double counting = 83094.58215300 -82698.22085963
entropy T*S EENTRO = 0.13149320
eigenvalues EBANDS = -5293.73622857
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54141393 eV
energy without entropy = -846.67290713 energy(sigma->0) = -846.58524500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.5641955E-02 (-0.2135957E-01)
number of electron 560.0000369 magnetization
augmentation part 41.6763208 magnetization
Broyden mixing:
rms(total) = 0.90846E-01 rms(broyden)= 0.90005E-01
rms(prec ) = 0.11076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
2.5417 1.3248 1.0659 0.8444 0.8444 0.3691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -78007.47934759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32560759
PAW double counting = 83207.17425338 -82810.80012792
entropy T*S EENTRO = 0.11788554
eigenvalues EBANDS = -5280.46137856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53577198 eV
energy without entropy = -846.65365752 energy(sigma->0) = -846.57506716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.1511491E-01 (-0.7842113E-02)
number of electron 560.0000368 magnetization
augmentation part 41.6718315 magnetization
Broyden mixing:
rms(total) = 0.76398E-01 rms(broyden)= 0.76153E-01
rms(prec ) = 0.89455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0975
2.5522 1.5140 1.0276 0.9054 0.9054 0.3890 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -78018.12527117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46985200
PAW double counting = 82988.97698755 -82592.55248091
entropy T*S EENTRO = 0.13396000
eigenvalues EBANDS = -5270.01104013
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52065707 eV
energy without entropy = -846.65461707 energy(sigma->0) = -846.56531040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.9699553E-02 (-0.2270454E-02)
number of electron 560.0000369 magnetization
augmentation part 41.6685289 magnetization
Broyden mixing:
rms(total) = 0.47695E-01 rms(broyden)= 0.47476E-01
rms(prec ) = 0.58515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0454
2.5476 1.6040 1.0075 0.8776 0.8776 0.5994 0.4248 0.4248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -78026.97637502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56673022
PAW double counting = 82830.10722389 -82433.64254110
entropy T*S EENTRO = 0.13804018
eigenvalues EBANDS = -5261.29137128
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51095751 eV
energy without entropy = -846.64899769 energy(sigma->0) = -846.55697091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.2921629E-02 (-0.1858512E-02)
number of electron 560.0000369 magnetization
augmentation part 41.6697503 magnetization
Broyden mixing:
rms(total) = 0.34111E-01 rms(broyden)= 0.33977E-01
rms(prec ) = 0.44344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0850
2.5652 2.1386 1.0387 1.0387 0.9637 0.6423 0.6423 0.3678 0.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -78034.34376168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59895898
PAW double counting = 82732.20798142 -82335.71690845
entropy T*S EENTRO = 0.14274561
eigenvalues EBANDS = -5253.98438734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50803589 eV
energy without entropy = -846.65078149 energy(sigma->0) = -846.55561775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.3177447E-02 (-0.1107113E-02)
number of electron 560.0000369 magnetization
augmentation part 41.6717057 magnetization
Broyden mixing:
rms(total) = 0.25671E-01 rms(broyden)= 0.25460E-01
rms(prec ) = 0.35586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0946
2.5083 2.5083 1.0397 1.0397 1.0063 1.0063 0.5766 0.5766 0.3423 0.3423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -78047.76305138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69576294
PAW double counting = 82525.14813014 -82128.60249297
entropy T*S EENTRO = 0.14468857
eigenvalues EBANDS = -5240.71523132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50485844 eV
energy without entropy = -846.64954700 energy(sigma->0) = -846.55308796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.8942428E-04 (-0.1061909E-02)
number of electron 560.0000369 magnetization
augmentation part 41.6706083 magnetization
Broyden mixing:
rms(total) = 0.26241E-01 rms(broyden)= 0.26132E-01
rms(prec ) = 0.34943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0725
2.5743 2.3657 1.1785 1.1785 0.9756 0.9756 0.6853 0.6853 0.4711 0.3539
0.3539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -78058.08085734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74842435
PAW double counting = 82444.61179488 -82048.04585376
entropy T*S EENTRO = 0.14732018
eigenvalues EBANDS = -5230.47293292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50476901 eV
energy without entropy = -846.65208919 energy(sigma->0) = -846.55387574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) :-0.6759559E-03 (-0.6984575E-03)
number of electron 560.0000369 magnetization
augmentation part 41.6703732 magnetization
Broyden mixing:
rms(total) = 0.21272E-01 rms(broyden)= 0.21024E-01
rms(prec ) = 0.29195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
2.7746 2.5181 1.1106 1.1106 1.1021 1.1021 0.7257 0.6331 0.6331 0.3706
0.3706 0.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -78065.27110779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78270964
PAW double counting = 82459.13917284 -82062.56827884
entropy T*S EENTRO = 0.14729292
eigenvalues EBANDS = -5223.32256934
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50544497 eV
energy without entropy = -846.65273789 energy(sigma->0) = -846.55454261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.7205173E-03 (-0.2917294E-03)
number of electron 560.0000369 magnetization
augmentation part 41.6705657 magnetization
Broyden mixing:
rms(total) = 0.11718E-01 rms(broyden)= 0.11533E-01
rms(prec ) = 0.17592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
3.0644 2.5409 1.5825 1.1707 1.1285 1.1285 0.8100 0.8100 0.6311 0.6311
0.3537 0.3537 0.3366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -78071.26618885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81141847
PAW double counting = 82434.51643199 -82037.93421304
entropy T*S EENTRO = 0.14858362
eigenvalues EBANDS = -5217.36953328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50616549 eV
energy without entropy = -846.65474911 energy(sigma->0) = -846.55569336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4410684E-02 (-0.2569419E-03)
number of electron 560.0000369 magnetization
augmentation part 41.6705846 magnetization
Broyden mixing:
rms(total) = 0.11069E-01 rms(broyden)= 0.11047E-01
rms(prec ) = 0.14071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
3.5013 2.6056 1.9767 1.1122 1.1122 1.1119 0.9118 0.9118 0.6175 0.6175
0.5734 0.3574 0.3574 0.3413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -78083.23101216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84893803
PAW double counting = 82457.95230606 -82061.36477280
entropy T*S EENTRO = 0.14945834
eigenvalues EBANDS = -5205.45282924
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51057617 eV
energy without entropy = -846.66003451 energy(sigma->0) = -846.56039562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2197983E-02 (-0.1204401E-03)
number of electron 560.0000369 magnetization
augmentation part 41.6697067 magnetization
Broyden mixing:
rms(total) = 0.54744E-02 rms(broyden)= 0.54276E-02
rms(prec ) = 0.70975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
4.0294 2.5893 2.1896 1.1369 1.1369 1.0931 0.9419 0.9419 0.6460 0.6460
0.6878 0.6878 0.3564 0.3564 0.3382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -78088.00880724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86087460
PAW double counting = 82465.11051085 -82068.52386388
entropy T*S EENTRO = 0.15011403
eigenvalues EBANDS = -5200.68893811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51277415 eV
energy without entropy = -846.66288819 energy(sigma->0) = -846.56281216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2219274E-02 (-0.4322050E-04)
number of electron 560.0000369 magnetization
augmentation part 41.6700910 magnetization
Broyden mixing:
rms(total) = 0.40642E-02 rms(broyden)= 0.40336E-02
rms(prec ) = 0.50699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
5.2180 2.6382 2.2267 1.3530 1.3530 1.0739 0.9816 0.9816 0.7747 0.7747
0.6152 0.6152 0.5611 0.3565 0.3565 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -78091.40282567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86409925
PAW double counting = 82483.63096589 -82087.04623880
entropy T*S EENTRO = 0.15028271
eigenvalues EBANDS = -5197.29861241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51499343 eV
energy without entropy = -846.66527614 energy(sigma->0) = -846.56508767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1278436E-02 (-0.1077962E-04)
number of electron 560.0000369 magnetization
augmentation part 41.6697580 magnetization
Broyden mixing:
rms(total) = 0.26741E-02 rms(broyden)= 0.26699E-02
rms(prec ) = 0.32772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2843
5.7640 2.6698 2.3102 1.7222 1.1796 1.0167 0.9468 0.9468 0.8308 0.8308
0.7481 0.6357 0.6357 0.5445 0.3565 0.3565 0.3388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -78093.59008565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86785526
PAW double counting = 82489.20019233 -82092.61737523
entropy T*S EENTRO = 0.15036276
eigenvalues EBANDS = -5195.11455692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51627186 eV
energy without entropy = -846.66663463 energy(sigma->0) = -846.56639279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.5947308E-03 (-0.6677768E-05)
number of electron 560.0000369 magnetization
augmentation part 41.6695614 magnetization
Broyden mixing:
rms(total) = 0.21560E-02 rms(broyden)= 0.21477E-02
rms(prec ) = 0.26610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3269
6.2486 2.8486 2.5136 1.8808 1.1678 1.1678 1.0420 0.9716 0.9716 0.8470
0.8470 0.6245 0.6245 0.5382 0.5382 0.3565 0.3565 0.3387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -78094.25709631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86792866
PAW double counting = 82493.45729811 -82096.87620250
entropy T*S EENTRO = 0.15014547
eigenvalues EBANDS = -5194.44627561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51686659 eV
energy without entropy = -846.66701206 energy(sigma->0) = -846.56691508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2805
total energy-change (2. order) :-0.5785339E-03 (-0.6143299E-05)
number of electron 560.0000369 magnetization
augmentation part 41.6695653 magnetization
Broyden mixing:
rms(total) = 0.20240E-02 rms(broyden)= 0.20202E-02
rms(prec ) = 0.24309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3624
6.7738 3.0572 2.5048 2.1247 1.3427 1.1495 1.1495 0.9256 0.9256 0.9012
0.7825 0.7825 0.6313 0.6313 0.6461 0.3565 0.3565 0.3387 0.5056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -78094.80556764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86657493
PAW double counting = 82498.31041625 -82101.73097475
entropy T*S EENTRO = 0.14998720
eigenvalues EBANDS = -5193.89521672
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51744513 eV
energy without entropy = -846.66743232 energy(sigma->0) = -846.56744086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2078973E-03 (-0.2893512E-05)
number of electron 560.0000369 magnetization
augmentation part 41.6695317 magnetization
Broyden mixing:
rms(total) = 0.96855E-03 rms(broyden)= 0.96312E-03
rms(prec ) = 0.11514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
7.0026 3.2032 2.5522 2.2669 1.4407 1.1111 1.1111 0.9536 0.9536 0.9427
0.9427 0.7437 0.7437 0.6326 0.6326 0.3565 0.3565 0.3387 0.5550 0.5431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -78095.02184361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86605116
PAW double counting = 82496.50548916 -82099.92619409
entropy T*S EENTRO = 0.15000611
eigenvalues EBANDS = -5193.67849735
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51765303 eV
energy without entropy = -846.66765914 energy(sigma->0) = -846.56765506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8893834E-04 (-0.1066769E-05)
number of electron 560.0000369 magnetization
augmentation part 41.6695723 magnetization
Broyden mixing:
rms(total) = 0.56329E-03 rms(broyden)= 0.55854E-03
rms(prec ) = 0.65085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
7.3303 3.2973 2.5843 2.1049 2.1049 1.0137 1.0137 1.0973 1.0973 0.9689
0.9689 0.7696 0.7696 0.7800 0.6321 0.6321 0.3565 0.3565 0.3387 0.5989
0.5293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -78095.04509148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86574730
PAW double counting = 82495.19557163 -82098.61607949
entropy T*S EENTRO = 0.14997073
eigenvalues EBANDS = -5193.65519625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51774196 eV
energy without entropy = -846.66771269 energy(sigma->0) = -846.56773221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.5571017E-04 (-0.4158110E-06)
number of electron 560.0000369 magnetization
augmentation part 41.6696129 magnetization
Broyden mixing:
rms(total) = 0.36396E-03 rms(broyden)= 0.36301E-03
rms(prec ) = 0.42934E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
7.6868 3.6884 2.5603 2.3684 2.3684 1.1538 1.1538 1.0516 1.0516 0.9742
0.9742 0.9192 0.8063 0.8063 0.6313 0.6313 0.3565 0.3565 0.3387 0.6734
0.6050 0.5285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -78095.06687861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86562979
PAW double counting = 82494.65584904 -82098.07608416
entropy T*S EENTRO = 0.14993486
eigenvalues EBANDS = -5193.63358419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51779767 eV
energy without entropy = -846.66773253 energy(sigma->0) = -846.56777596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3396669E-04 (-0.3113991E-06)
number of electron 560.0000369 magnetization
augmentation part 41.6696033 magnetization
Broyden mixing:
rms(total) = 0.31885E-03 rms(broyden)= 0.31788E-03
rms(prec ) = 0.38119E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4606
7.9011 3.9680 2.6645 2.3702 2.3702 1.1272 1.1272 1.1789 1.0986 1.0986
0.9271 0.9271 0.9050 0.9050 0.7965 0.7965 0.6323 0.6323 0.3565 0.3565
0.3387 0.5864 0.5286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -78095.08554514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86593632
PAW double counting = 82493.60031867 -82097.02037887
entropy T*S EENTRO = 0.14990934
eigenvalues EBANDS = -5193.61540756
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51783164 eV
energy without entropy = -846.66774098 energy(sigma->0) = -846.56780142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9667478E-05 (-0.1396100E-06)
number of electron 560.0000369 magnetization
augmentation part 41.6696033 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.87016460
-Hartree energ DENC = -78095.08550722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86612872
PAW double counting = 82493.34210787 -82096.76208185
entropy T*S EENTRO = 0.14987058
eigenvalues EBANDS = -5193.61569502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51784131 eV
energy without entropy = -846.66771189 energy(sigma->0) = -846.56779817
--------------------------------------------------------------------------------------------------------
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 -90.0979 2 -90.1163 3 -90.1590 4 -89.9210 5 -89.9618
6 -90.1087 7 -90.2576 8 -90.0553 9 -90.0686 10 -89.6110
11 -89.9208 12 -90.2253 13 -90.1063 14 -90.0290 15 -90.2262
16 -90.0778 17 -90.9831 18 -89.9246 19 -90.1952 20 -90.0763
21 -90.2658 22 -90.0147 23 -90.0003 24 -90.5249 25 -89.9259
26 -90.3370 27 -90.0885 28 -91.1061 29 -90.6326 30 -90.4500
31 -90.1686 32 -75.4751 33 -76.0785 34 -75.9907 35 -76.0144
36 -76.4678 37 -75.9588 38 -75.9835 39 -75.6496 40 -75.9894
41 -76.1365 42 -76.0100 43 -75.7291 44 -75.9789 45 -76.2291
46 -75.9569 47 -76.4862 48 -75.4575 49 -75.9433 50 -75.9441
51 -75.8794 52 -76.4549 53 -76.0846 54 -76.0017 55 -76.1168
56 -75.9963 57 -76.0917 58 -76.0060 59 -76.1747 60 -75.9443
61 -75.9135 62 -76.3424 63 -75.4637 64 -76.2676 65 -75.9516
66 -76.7244 67 -76.4999 68 -76.2104 69 -75.9490 70 -76.3873
71 -76.0083 72 -76.2104 73 -76.0019 74 -76.3472 75 -76.0205
76 -76.5176 77 -76.0696 78 -76.1988 79 -75.4614 80 -75.8800
81 -75.9317 82 -76.3783 83 -76.5055 84 -75.9919 85 -75.9831
86 -76.7123 87 -76.0188 88 -76.3246 89 -76.0149 90 -76.2673
91 -75.9497 92 -75.9688 93 -75.9635 94 -75.7514 95 -76.2860
96 -76.2879 97 -76.1425 98 -76.1752 99 -75.7327 100 -75.7237
101 -75.9808 102 -38.9541 103 -40.6974 104 -38.9675 105 -40.6772
106 -38.9362 107 -40.7232 108 -38.9543 109 -40.7307 110 -40.2411
111 -40.2111 112 -40.4136 113 -40.0525 114 -39.8411 115 -40.0716
116 -40.2225 117 -39.8882
E-fermi : -2.3064 XC(G=0): -6.1309 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2030 2.00000
2 -21.6874 2.00000
3 -21.6332 2.00000
4 -21.5293 2.00000
5 -21.4956 2.00000
6 -21.3836 2.00000
7 -21.3748 2.00000
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10 -21.2815 2.00000
11 -21.2720 2.00000
12 -21.2546 2.00000
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14 -21.1078 2.00000
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28 -20.4062 2.00000
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100 -8.5979 2.00000
101 -8.5609 2.00000
102 -8.5087 2.00000
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104 -8.3235 2.00000
105 -8.2945 2.00000
106 -8.2403 2.00000
107 -8.1465 2.00000
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109 -8.0236 2.00000
110 -8.0161 2.00000
111 -8.0094 2.00000
112 -7.9868 2.00000
113 -7.9060 2.00000
114 -7.8838 2.00000
115 -7.8778 2.00000
116 -7.8371 2.00000
117 -7.8190 2.00000
118 -7.8019 2.00000
119 -7.7534 2.00000
120 -7.7224 2.00000
121 -7.6963 2.00000
122 -7.6565 2.00000
123 -7.6541 2.00000
124 -7.6094 2.00000
125 -7.5642 2.00000
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127 -7.5153 2.00000
128 -7.4788 2.00000
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135 -7.3310 2.00000
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146 -5.6706 2.00000
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148 -5.5810 2.00000
149 -5.5031 2.00000
150 -5.4758 2.00000
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153 -5.3832 2.00000
154 -5.3476 2.00000
155 -5.3320 2.00000
156 -5.2840 2.00000
157 -5.2762 2.00000
158 -5.2727 2.00000
159 -5.2439 2.00000
160 -5.2150 2.00000
161 -5.2086 2.00000
162 -5.1611 2.00000
163 -5.1387 2.00000
164 -5.1267 2.00000
165 -5.1063 2.00000
166 -5.0958 2.00000
167 -5.0398 2.00000
168 -4.9973 2.00000
169 -4.9606 2.00000
170 -4.9316 2.00000
171 -4.9176 2.00000
172 -4.9035 2.00000
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175 -4.8254 2.00000
176 -4.8158 2.00000
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178 -4.7613 2.00000
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180 -4.6986 2.00000
181 -4.6726 2.00000
182 -4.6480 2.00000
183 -4.6405 2.00000
184 -4.6181 2.00000
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186 -4.5633 2.00000
187 -4.5495 2.00000
188 -4.5389 2.00000
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194 -4.4175 2.00000
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199 -4.3253 2.00000
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204 -4.1621 2.00000
205 -4.1449 2.00000
206 -4.1325 2.00000
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209 -4.0717 2.00000
210 -4.0541 2.00000
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214 -3.9135 2.00000
215 -3.8916 2.00000
216 -3.8716 2.00000
217 -3.8525 2.00000
218 -3.8075 2.00000
219 -3.7902 2.00000
220 -3.7727 2.00000
221 -3.7598 2.00000
222 -3.7434 2.00000
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224 -3.6806 2.00000
225 -3.6624 2.00000
226 -3.6297 2.00000
227 -3.6219 2.00000
228 -3.6013 2.00000
229 -3.5824 2.00000
230 -3.5748 2.00000
231 -3.5592 2.00000
232 -3.5543 2.00000
233 -3.5406 2.00000
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236 -3.4259 2.00000
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239 -3.3875 2.00000
240 -3.3673 2.00000
241 -3.3625 2.00000
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248 -3.1698 2.00000
249 -3.1597 2.00000
250 -3.1514 2.00000
251 -3.1256 2.00000
252 -3.1075 2.00000
253 -3.0812 2.00000
254 -3.0547 2.00000
255 -3.0276 2.00000
256 -3.0054 2.00001
257 -2.9956 2.00001
258 -2.9632 2.00003
259 -2.9608 2.00004
260 -2.9427 2.00007
261 -2.9399 2.00007
262 -2.9014 2.00021
263 -2.8827 2.00036
264 -2.8560 2.00071
265 -2.8525 2.00078
266 -2.7958 2.00293
267 -2.7517 2.00720
268 -2.7206 2.01263
269 -2.6999 2.01775
270 -2.6615 2.03080
271 -2.6524 2.03452
272 -2.5891 2.06255
273 -2.5497 2.07089
274 -2.5402 2.06989
275 -2.5029 2.04637
276 -2.4880 2.02544
277 -2.4592 1.96045
278 -2.4391 1.89277
279 -2.4091 1.75468
280 -2.3966 1.68411
281 2.6755 -0.00000
282 3.1133 0.00000
283 3.6577 0.00000
284 4.0448 0.00000
285 4.3714 0.00000
286 4.3936 0.00000
287 4.4856 0.00000
288 4.5747 0.00000
289 4.6560 0.00000
290 4.8453 0.00000
291 4.9619 0.00000
292 5.0722 0.00000
293 5.1080 0.00000
294 5.2877 0.00000
295 5.2984 0.00000
296 5.3723 0.00000
297 5.3936 0.00000
298 5.4471 0.00000
299 5.5261 0.00000
300 5.5420 0.00000
301 5.5844 0.00000
302 5.7198 0.00000
303 5.7767 0.00000
304 5.8334 0.00000
305 5.8634 0.00000
306 5.9482 0.00000
307 6.0249 0.00000
308 6.1133 0.00000
309 6.1510 0.00000
310 6.2284 0.00000
311 6.2540 0.00000
312 6.2794 0.00000
313 6.3369 0.00000
314 6.3770 0.00000
315 6.4218 0.00000
316 6.4450 0.00000
317 6.4776 0.00000
318 6.4987 0.00000
319 6.5589 0.00000
320 6.5617 0.00000
321 6.6131 0.00000
322 6.6263 0.00000
323 6.6448 0.00000
324 6.7014 0.00000
325 6.7052 0.00000
326 6.7692 0.00000
327 6.7924 0.00000
328 6.8054 0.00000
329 6.8605 0.00000
330 6.8880 0.00000
331 6.9195 0.00000
332 6.9347 0.00000
333 6.9487 0.00000
334 7.0027 0.00000
335 7.0286 0.00000
336 7.0544 0.00000
337 7.0912 0.00000
338 7.1066 0.00000
339 7.1246 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1834 2.00000
2 -21.7315 2.00000
3 -21.5937 2.00000
4 -21.5319 2.00000
5 -21.4608 2.00000
6 -21.4431 2.00000
7 -21.4070 2.00000
8 -21.3370 2.00000
9 -21.2840 2.00000
10 -21.2574 2.00000
11 -21.2324 2.00000
12 -21.1938 2.00000
13 -21.1577 2.00000
14 -21.1413 2.00000
15 -21.1272 2.00000
16 -21.0967 2.00000
17 -21.0372 2.00000
18 -20.9850 2.00000
19 -20.8021 2.00000
20 -20.7718 2.00000
21 -20.7386 2.00000
22 -20.7302 2.00000
23 -20.6647 2.00000
24 -20.6230 2.00000
25 -20.5051 2.00000
26 -20.4843 2.00000
27 -20.4588 2.00000
28 -20.4328 2.00000
29 -20.4181 2.00000
30 -20.3736 2.00000
31 -20.2730 2.00000
32 -20.2369 2.00000
33 -20.1877 2.00000
34 -20.1758 2.00000
35 -20.1531 2.00000
36 -20.1500 2.00000
37 -20.1195 2.00000
38 -20.0643 2.00000
39 -20.0335 2.00000
40 -20.0138 2.00000
41 -19.9745 2.00000
42 -19.9429 2.00000
43 -19.9103 2.00000
44 -19.8943 2.00000
45 -19.8778 2.00000
46 -19.8650 2.00000
47 -19.8368 2.00000
48 -19.7872 2.00000
49 -19.7833 2.00000
50 -19.7638 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57525.34123 57534.01624-68972.67591 29.37066 290.09017 -181.14339
Hartree 67633.94472 67295.95733-56834.83603 38.40472 283.76375 -69.69562
E(xc) -2611.19189 -2609.33464 -2610.87491 0.86162 -0.11366 -0.45694
Local ************************117918.16798 -42.61693 -576.29731 208.92477
n-local -802.31394 -794.87798 -778.47809 -8.71668 -0.91419 -2.84746
augment 337.02653 331.14462 328.68123 -0.49349 0.29543 2.93055
Kinetic 10560.19020 10465.79205 10424.89907 -10.00254 3.07447 44.59494
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3668902 -25.3415051 -41.5194694 6.8073568 -0.1013293 2.3068486
in kB -11.0678741 -18.2520071 -29.9040506 4.9029418 -0.0729816 1.6614884
external PRESSURE = -19.7413106 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.125E-05 -.530E-03 0.724E-03
-.783E+02 -.451E+02 0.115E+03 0.963E+02 0.565E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.480E-03 -.171E-03 -.303E-03
-.326E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.362E-03 -.185E-03 0.502E-03
-.618E+02 -.105E+03 -.485E+03 0.705E+02 0.129E+03 0.480E+03 -.864E+01 -.241E+02 0.559E+01 -.412E-03 -.361E-03 -.132E-03
-.415E-01 0.700E+02 0.696E+03 0.459E+00 -.869E+02 -.700E+03 -.324E+00 0.168E+02 0.342E+01 0.582E-03 -.278E-03 0.540E-03
0.105E+02 0.631E+02 -.126E+03 -.147E+02 -.789E+02 0.112E+03 0.532E+01 0.155E+02 0.123E+02 -.676E-03 -.244E-03 -.197E-03
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.251E-03 -.311E-03 0.122E-02
-.474E+01 -.146E+03 -.323E+03 -.235E+01 0.168E+03 0.337E+03 0.708E+01 -.212E+02 -.138E+02 -.180E-03 -.153E-03 -.603E-03
-.309E+02 0.589E+02 0.146E+03 0.361E+02 -.741E+02 -.134E+03 -.528E+01 0.152E+02 -.119E+02 -.800E-03 0.133E-04 0.168E-03
0.183E+02 0.218E+03 -.898E+03 -.245E+02 -.241E+03 0.913E+03 0.613E+01 0.230E+02 -.154E+02 0.292E-04 0.274E-03 -.234E-03
-.149E+02 -.617E+02 0.290E+03 0.183E+02 0.780E+02 -.299E+03 -.339E+01 -.163E+02 0.895E+01 -.375E-04 -.444E-04 0.652E-04
0.791E+02 0.122E+03 -.991E+03 -.921E+02 -.125E+03 0.102E+04 0.129E+02 0.241E+01 -.286E+02 0.108E-03 0.265E-03 0.116E-03
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.387E-03 -.162E-03 0.126E-02
0.440E+02 -.578E+02 -.112E+03 -.552E+02 0.701E+02 0.127E+03 0.109E+02 -.122E+02 -.154E+02 -.166E-04 -.158E-04 -.577E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.270E-03 0.276E-03 0.733E-03
0.674E+01 0.512E+01 -.491E+03 -.742E+01 -.201E+02 0.480E+03 0.684E+00 0.150E+02 0.106E+02 -.391E-03 -.439E-05 -.401E-03
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.136E-04 0.879E-03 0.937E-03
-.610E+02 -.365E+02 0.804E+02 0.761E+02 0.485E+02 -.934E+02 -.151E+02 -.119E+02 0.129E+02 -.520E-03 0.251E-03 -.368E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.268E-03 0.228E-03 0.327E-03
-.103E+03 0.590E+02 -.646E+03 0.121E+03 -.671E+02 0.654E+03 -.178E+02 0.813E+01 -.795E+01 -.323E-03 0.324E-03 -.380E-03
0.446E+01 0.491E+02 0.702E+03 -.452E+01 -.641E+02 -.706E+03 0.159E+00 0.151E+02 0.361E+01 0.578E-03 0.574E-03 0.335E-03
0.491E+02 0.630E+02 -.183E+03 -.633E+02 -.764E+02 0.167E+03 0.132E+02 0.136E+02 0.173E+02 -.558E-03 0.277E-03 -.377E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.256E-03 0.104E-03 0.872E-03
0.259E+02 0.158E+02 -.390E+03 -.361E+02 -.932E+01 0.402E+03 0.102E+02 -.646E+01 -.121E+02 -.270E-03 0.234E-03 -.669E-03
-.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.970E+01 0.739E+01 -.145E+02 -.925E-03 0.102E-04 0.186E-03
0.740E+02 -.117E+03 -.651E+03 -.931E+02 0.119E+03 0.632E+03 0.192E+02 -.187E+01 0.191E+02 0.104E-03 -.291E-03 -.823E-04
-.236E+02 -.526E+02 0.302E+03 0.293E+02 0.658E+02 -.313E+03 -.570E+01 -.131E+02 0.113E+02 -.140E-03 0.195E-03 0.131E-03
0.263E+02 -.137E+03 -.838E+03 0.381E+01 0.123E+03 0.835E+03 -.302E+02 0.146E+02 0.365E+01 0.732E-04 -.178E-03 0.145E-03
0.698E+02 0.947E+02 -.913E+03 -.782E+02 -.980E+02 0.926E+03 0.847E+01 0.325E+01 -.133E+02 -.523E-05 -.250E-03 0.372E-03
0.461E+01 -.166E+02 -.503E+03 -.252E+02 0.419E+02 0.496E+03 0.206E+02 -.253E+02 0.725E+01 0.410E-03 -.282E-03 -.416E-03
-.854E+02 -.170E+03 -.943E+03 0.115E+03 0.164E+03 0.967E+03 -.298E+02 0.581E+01 -.245E+02 -.207E-03 -.832E-04 -.205E-03
-.109E+03 0.868E+01 -.922E+03 0.132E+03 0.225E+02 0.932E+03 -.221E+02 -.312E+02 -.102E+02 -.127E-03 -.266E-03 0.656E-03
0.765E+02 -.149E+03 -.683E+03 -.894E+02 0.171E+03 0.656E+03 0.129E+02 -.218E+02 0.272E+02 -.119E-04 -.178E-03 0.171E-04
-.109E+03 0.994E+02 -.916E+03 0.104E+03 -.134E+03 0.932E+03 0.454E+01 0.346E+02 -.161E+02 0.133E-03 -.409E-03 0.254E-03
0.159E+03 -.127E+03 -.854E+03 -.192E+03 0.143E+03 0.838E+03 0.329E+02 -.155E+02 0.162E+02 -.673E-04 -.760E-03 0.330E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.398E-04 -.313E-03 -.557E-05
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.472E-04 -.125E-03 0.433E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.281E-04 -.105E-03 0.115E-03
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.649E-04 0.151E-03 0.462E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.893E-04 -.131E-03 0.989E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.624E-04 -.122E-03 0.573E-06
-.169E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.102E-07 0.169E-03 0.216E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.485E-04 0.140E-03 0.565E-04
-.297E+02 0.408E+02 -.295E+02 0.351E+02 -.442E+02 0.250E+02 -.538E+01 0.339E+01 0.449E+01 0.306E-04 -.185E-04 -.104E-03
0.458E+02 0.541E+02 -.948E+02 -.516E+02 -.587E+02 0.914E+02 0.579E+01 0.464E+01 0.336E+01 -.911E-05 0.759E-04 -.229E-04
0.502E+02 -.747E+02 -.148E+03 -.553E+02 0.811E+02 0.148E+03 0.517E+01 -.643E+01 0.290E+00 -.600E-05 0.204E-04 -.240E-04
-.259E+02 0.752E+02 -.160E+03 0.283E+02 -.830E+02 0.161E+03 -.237E+01 0.778E+01 -.372E+00 -.189E-04 0.168E-04 0.916E-04
0.233E+02 -.678E+01 -.197E+03 -.274E+02 0.444E+01 0.204E+03 0.410E+01 0.236E+01 -.662E+01 -.157E-04 -.680E-04 0.572E-04
-.769E+02 -.538E+02 -.156E+03 0.833E+02 0.592E+02 0.157E+03 -.628E+01 -.543E+01 -.681E+00 0.149E-03 0.936E-05 0.433E-04
-.109E+02 -.122E+02 -.196E+03 0.136E+02 0.120E+02 0.203E+03 -.268E+01 0.175E+00 -.778E+01 -.205E-04 -.111E-03 0.391E-04
0.440E+02 -.660E+02 -.206E+03 -.464E+02 0.696E+02 0.213E+03 0.248E+01 -.379E+01 -.686E+01 -.255E-04 -.380E-04 0.662E-04
-----------------------------------------------------------------------------------------------
-.951E+02 -.795E+02 0.503E+02 -.291E-12 0.625E-12 -.173E-11 0.952E+02 0.795E+02 -.502E+02 0.167E-03 -.206E-02 0.948E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.047553 0.007214 0.042548
3.58959 1.21708 7.20073 -0.060706 -0.050034 0.026928
2.94651 0.87174 14.27236 0.034811 -0.012581 -0.010298
0.92656 3.88259 3.51145 -0.025211 -0.003432 0.085701
0.85831 3.73111 10.84176 -0.217101 0.292979 -0.682695
3.37277 3.62283 5.36114 0.018288 0.009677 0.075563
3.32819 3.40360 12.57928 -0.023429 -0.054207 -0.016790
1.20356 6.15965 8.95365 -0.041953 -0.161527 0.091021
3.64701 6.09212 7.18926 0.037763 0.018300 0.112133
3.06030 5.81732 14.36292 -0.028448 -0.004730 0.081129
1.05408 8.74028 3.43899 0.016397 0.000916 0.094349
0.80825 8.54511 10.86511 0.178482 0.033195 -0.053098
3.45220 8.50379 5.35799 -0.001603 -0.043100 0.096228
3.30525 8.20695 12.61696 0.072203 0.070526 -0.059617
6.03615 1.69686 9.06506 0.063855 -0.094248 -0.220021
8.42030 0.97298 7.22532 0.067482 0.002878 0.000806
7.89007 1.21412 14.47409 0.029198 0.029439 0.029325
5.76205 3.60490 3.48479 0.012023 0.020263 0.081930
5.79472 4.14746 10.80471 -0.191003 0.895610 -0.321042
8.20043 3.39586 5.38124 0.033786 -0.001755 0.100522
8.11374 3.45190 12.56212 0.008630 0.024772 0.004146
6.10805 6.62384 9.02796 -0.055393 -0.069009 0.116927
8.48264 5.90085 7.15209 -0.014092 0.030844 0.091816
7.92801 6.43554 15.32387 -0.007794 0.047083 0.023758
5.83325 8.48218 3.46283 -0.000900 0.013782 0.088618
5.69748 9.02149 10.85720 0.305227 -0.656664 0.485984
8.29882 8.29484 5.30974 0.010585 -0.017332 0.127754
8.13120 8.34875 12.78102 0.078616 0.015663 -0.010207
9.39057 3.80298 15.24640 -0.047141 -0.034055 -0.004833
5.25875 2.18104 15.30448 -0.010715 -0.073662 -0.089185
5.96001 4.81694 16.89759 -0.013414 0.067929 0.042440
0.64439 0.17696 2.42622 -0.011277 -0.009226 -0.033320
0.74100 0.30869 10.27768 -0.132676 0.042344 -0.147330
2.88448 2.37469 6.29324 -0.005389 0.041814 -0.022122
2.96251 1.82914 12.93617 0.027890 -0.048022 0.052329
1.45151 2.64674 2.52576 0.006028 0.007641 -0.042015
1.46876 2.72366 9.72716 -0.031398 -0.082243 -0.055417
4.02164 4.79926 6.28100 0.008541 -0.111150 -0.060884
3.42173 4.29833 13.93768 -0.001128 -0.013711 -0.005473
4.47974 3.03892 4.31776 0.056599 -0.021600 -0.052136
4.31661 3.68215 11.26569 -0.466613 -0.675450 1.271332
2.11706 4.27240 4.55941 -0.072149 0.018606 -0.055758
1.87701 3.95364 12.04724 -0.007016 0.002887 -0.009491
2.55190 0.71329 8.35220 0.040256 0.001973 -0.029383
1.45726 0.71648 14.92100 0.007372 0.007751 -0.027844
0.08341 1.43866 7.87971 -0.019231 0.030655 -0.044375
8.73141 2.27011 15.42596 -0.024695 0.033743 -0.014683
0.44175 5.09899 2.57529 0.004356 -0.002319 -0.019607
0.63773 5.16482 10.10864 -0.231307 0.112474 -0.325389
2.95125 7.26048 6.28911 -0.025028 0.083998 -0.069521
3.59220 6.70080 13.09762 0.035795 -0.056271 -0.042239
1.56248 7.45987 2.50371 0.001956 -0.012874 -0.034151
1.35048 7.61258 9.66019 -0.016868 0.096858 0.107266
4.05657 9.69745 6.29069 0.017029 -0.063002 -0.044523
3.63650 9.20004 13.86571 -0.028076 0.051797 0.043115
4.59099 7.91576 4.35308 0.062779 0.008160 -0.045485
4.23281 8.50859 11.33557 0.358647 0.254198 -0.441995
2.22236 9.13945 4.50719 -0.069730 0.020704 -0.057632
1.76166 8.48268 12.18344 -0.064901 0.003658 -0.046262
2.64685 5.65476 8.40204 0.017161 0.022543 -0.051043
0.22681 6.28753 7.66557 0.012521 0.047865 -0.046747
9.03604 5.30353 15.89013 0.028222 -0.026575 -0.020939
5.38392 9.65427 2.45359 0.028553 -0.019163 -0.029239
5.55520 0.81078 10.34841 0.084366 -0.036466 0.239327
7.91224 1.92803 6.01403 -0.023730 0.063880 -0.029331
7.59904 1.97033 13.04315 -0.014130 -0.014058 -0.008313
6.28554 2.33641 2.54176 -0.006923 -0.005840 -0.033946
6.36658 3.19261 9.61539 0.061618 -0.048150 0.201873
8.51294 4.36385 6.64820 -0.005876 -0.108051 -0.089763
8.92455 4.19683 13.73378 0.004865 0.016521 -0.003992
9.44878 3.23774 4.36018 0.094126 -0.016642 -0.078865
9.16950 3.21020 11.41731 1.065284 -0.319297 -1.697488
6.92645 3.97821 4.56292 -0.072185 0.021638 -0.052598
6.82874 4.26466 12.05581 -0.003132 0.002690 0.012169
7.34095 0.97883 8.43504 -0.099346 0.032655 0.065738
6.47681 1.03001 15.30428 0.021801 -0.029175 -0.031620
4.89956 1.84076 7.92183 0.038468 0.016666 0.052810
3.80817 1.48205 15.53186 -0.026814 -0.045107 -0.020571
5.34721 4.79373 2.48188 0.013903 0.008991 -0.047697
5.67529 5.67096 10.26805 -0.194155 0.024851 -0.322507
7.99725 6.80777 5.89551 -0.018491 0.076148 -0.070086
8.02356 7.01476 13.76206 0.001576 -0.012742 0.034645
6.32564 7.19929 2.52386 0.009462 0.001643 -0.031029
6.26555 8.12359 9.63228 -0.015535 0.116103 -0.056796
8.61515 9.23336 6.60173 0.006719 -0.073904 -0.060838
8.57829 9.54461 13.93533 0.005809 0.032334 -0.037162
9.54610 8.16156 4.28925 0.094468 -0.005279 -0.074349
9.07397 8.10290 11.39116 -1.012558 0.249169 2.095823
7.02883 8.89158 4.49465 -0.085767 0.052753 -0.077496
6.70028 8.85101 12.16789 0.003108 0.020171 0.022506
7.51065 6.08997 8.43386 0.001811 -0.016318 -0.030480
6.50075 5.68556 15.59718 0.060446 -0.030049 -0.006483
5.01577 6.66898 7.83504 -0.035543 0.014477 -0.084124
3.91737 5.99439 15.72839 -0.157589 0.323557 0.397056
5.41135 3.36375 16.38214 0.073408 -0.003278 0.029108
5.26381 2.71165 13.73737 0.011470 0.003559 -0.009991
8.15583 7.65835 16.40068 -0.012307 -0.003753 -0.036460
1.17448 3.59517 15.75127 0.006269 -0.004788 0.005607
1.52090 6.32298 14.58018 -0.036720 0.005145 -0.030356
7.21756 4.41469 17.89706 0.109878 -0.076635 0.033379
4.91046 5.59851 17.92341 0.103024 -0.038907 0.075978
0.95210 1.12076 2.52247 -0.000968 -0.003442 0.005108
1.89314 2.93082 1.70904 0.006767 -0.012156 0.018327
0.88183 5.99330 2.57623 -0.000500 -0.007414 0.010458
1.99364 7.70856 1.66965 0.001016 -0.009856 0.033849
5.71907 0.84666 2.54068 0.001005 -0.012958 -0.012601
6.66177 2.60193 1.68657 0.001517 -0.006311 0.023309
5.72170 5.71592 2.54705 0.005357 -0.006406 0.007856
6.71525 7.45201 1.67072 0.007576 -0.012737 0.030243
5.95581 2.26978 13.19443 0.016283 0.036949 -0.000692
0.77633 0.15996 14.49430 -0.007008 0.001933 -0.009160
7.53363 8.40393 16.33981 0.052826 -0.009610 0.024493
1.43810 2.65219 15.78218 0.019225 0.008286 0.004564
1.05026 6.02413 15.38202 -0.030711 0.017084 -0.021833
7.93266 5.06748 17.96188 0.110225 -0.031722 -0.007908
5.25035 5.56446 18.83564 -0.025620 -0.033936 -0.070243
3.59197 6.45690 16.52376 0.104822 -0.165012 -0.310328
-----------------------------------------------------------------------------------
total drift: 0.027565 -0.026979 0.066042
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5178413084 eV
energy without entropy= -846.6677118879 energy(sigma->0) = -846.56779817
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.980 0.497 2.107
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.476 2.016
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.997 0.512 2.141
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.161
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.471 2.036
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.636 1.033 0.558 2.227
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.933 0.458 2.008
25 0.629 0.983 0.501 2.112
26 0.615 0.967 0.503 2.086
27 0.617 0.981 0.519 2.116
28 0.597 0.882 0.424 1.904
29 0.622 0.952 0.470 2.044
30 0.624 0.970 0.492 2.086
31 0.618 0.942 0.465 2.025
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.972 0.006 4.215
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 1.238 2.999 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
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 1.239 2.994 0.006 4.239
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 2.983 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 2.997 0.005 4.237
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.953 0.006 4.200
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 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.952 0.006 4.199
77 1.231 3.006 0.005 4.241
78 1.242 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.963 0.004 4.195
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 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.952 0.005 4.195
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 2.971 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.241 2.981 0.010 4.231
95 1.228 3.002 0.004 4.235
96 1.246 2.977 0.011 4.234
97 1.244 2.952 0.011 4.207
98 1.246 2.957 0.011 4.214
99 1.244 2.961 0.010 4.216
100 1.244 2.956 0.011 4.211
101 1.248 2.944 0.011 4.203
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 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 0.154 0.006 0.000 0.160
117 0.149 0.006 0.000 0.155
--------------------------------------------------
tot 108.14 239.30 16.11 363.54
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1062.800
User time (sec): 857.391
System time (sec): 205.409
Elapsed time (sec): 1063.375
Maximum memory used (kb): 945544.
Average memory used (kb): N/A
Minor page faults: 332544
Major page faults: 0
Voluntary context switches: 24130