iterations/neb0_image08_iter72_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 22:58:36
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 0.303 0.090 0.609- 55 1.62 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 0.341 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 0.315 0.597 0.613- 94 1.62 39 1.62 51 1.63 99 1.64
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 0.340 0.842 0.538- 57 1.61 51 1.61 55 1.63 59 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 0.124 0.618- 66 1.65 47 1.65 76 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 0.813 0.660 0.654- 92 1.64 97 1.64 82 1.67 62 1.69
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 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.69 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 0.223 0.653- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.610 0.495 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 0.352 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 0.370 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 0.945 0.592- 3 1.62 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 0.870 0.520- 12 1.63 14 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 0.928 0.544 0.678- 29 1.67 24 1.69
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 1.65
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 0.430 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 0.105 0.653- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.391 0.151 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 0.979 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 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.687 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 0.582 0.665- 24 1.64 31 1.65
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.401 0.616 0.672- 117 0.96 10 1.62
95 0.555 0.345 0.699- 30 1.61 31 1.64
96 0.541 0.278 0.586- 110 0.98 30 1.66
97 0.836 0.786 0.700- 112 0.97 24 1.64
98 0.121 0.369 0.672- 113 0.98 29 1.62
99 0.156 0.649 0.622- 114 0.98 10 1.64
100 0.739 0.453 0.764- 115 0.97 31 1.66
101 0.504 0.576 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 0.232 0.563- 96 0.98
111 0.080 0.017 0.619- 45 0.98
112 0.772 0.862 0.697- 97 0.97
113 0.147 0.272 0.674- 98 0.98
114 0.108 0.618 0.657- 99 0.98
115 0.813 0.519 0.767- 100 0.97
116 0.538 0.571 0.804- 101 0.97
117 0.369 0.663 0.705- 94 0.96
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
0.302653350 0.089644140 0.609275440
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341394580 0.349388080 0.536839710
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.314752060 0.597292560 0.613451460
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339616130 0.842335180 0.538490760
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810209650 0.124291270 0.617738120
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832741420 0.354223350 0.536250870
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813366220 0.659892830 0.654102390
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834761380 0.856801060 0.545485610
0.963649020 0.389674540 0.650766510
0.540018210 0.223469340 0.653148410
0.610289610 0.495135910 0.721155600
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.303935710 0.187935180 0.552370030
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.351786410 0.441420460 0.594881920
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192527310 0.405945130 0.514227230
0.261885800 0.073200270 0.356510000
0.149882470 0.073638830 0.636974780
0.008559350 0.147641230 0.336342060
0.896262850 0.232518080 0.658325120
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.369519840 0.687879820 0.559355140
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373151420 0.944566220 0.591731270
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180691650 0.869683220 0.520027480
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927519090 0.543625470 0.678285280
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.780121330 0.201743850 0.556600400
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916079670 0.430383220 0.586254400
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700832890 0.437571300 0.514622110
0.753356380 0.100451130 0.360046030
0.665291920 0.105179300 0.653225910
0.502812360 0.188906410 0.338139770
0.391194640 0.151467510 0.663050600
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823275850 0.719533830 0.587389560
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880289910 0.979031510 0.594755370
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687482430 0.908245690 0.519375280
0.770772090 0.624976230 0.359995680
0.667046030 0.582292270 0.665322300
0.514737690 0.684396840 0.334435130
0.401411370 0.615617740 0.671995060
0.555365060 0.344982880 0.699329320
0.540671810 0.278072360 0.586248970
0.836121160 0.785505390 0.699947340
0.120536620 0.368500920 0.672283790
0.156416510 0.648976760 0.622455340
0.739457440 0.452691520 0.763658770
0.504356550 0.575517460 0.765263860
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
0.611435290 0.232189560 0.563104220
0.080152870 0.016560310 0.618690950
0.772150060 0.861735810 0.696999640
0.147103310 0.271631050 0.673570380
0.108244020 0.617925690 0.656675560
0.812901460 0.519289880 0.766957550
0.538445420 0.571354850 0.804043260
0.369464810 0.663467680 0.705149310
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
0.30265335 0.08964414 0.60927544
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34139458 0.34938808 0.53683971
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31475206 0.59729256 0.61345146
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33961613 0.84233518 0.53849076
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81020965 0.12429127 0.61773812
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83274142 0.35422335 0.53625087
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81336622 0.65989283 0.65410239
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83476138 0.85680106 0.54548561
0.96364902 0.38967454 0.65076651
0.54001821 0.22346934 0.65314841
0.61028961 0.49513591 0.72115560
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30393571 0.18793518 0.55237003
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35178641 0.44142046 0.59488192
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19252731 0.40594513 0.51422723
0.26188580 0.07320027 0.35651000
0.14988247 0.07363883 0.63697478
0.00855935 0.14764123 0.33634206
0.89626285 0.23251808 0.65832512
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.36951984 0.68787982 0.55935514
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37315142 0.94456622 0.59173127
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18069165 0.86968322 0.52002748
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92751909 0.54362547 0.67828528
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78012133 0.20174385 0.55660040
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91607967 0.43038322 0.58625440
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70083289 0.43757130 0.51462211
0.75335638 0.10045113 0.36004603
0.66529192 0.10517930 0.65322591
0.50281236 0.18890641 0.33813977
0.39119464 0.15146751 0.66305060
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82327585 0.71953383 0.58738956
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88028991 0.97903151 0.59475537
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68748243 0.90824569 0.51937528
0.77077209 0.62497623 0.35999568
0.66704603 0.58229227 0.66532230
0.51473769 0.68439684 0.33443513
0.40141137 0.61561774 0.67199506
0.55536506 0.34498288 0.69932932
0.54067181 0.27807236 0.58624897
0.83612116 0.78550539 0.69994734
0.12053662 0.36850092 0.67228379
0.15641651 0.64897676 0.62245534
0.73945744 0.45269152 0.76365877
0.50435655 0.57551746 0.76526386
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
0.61143529 0.23218956 0.56310422
0.08015287 0.01656031 0.61869095
0.77215006 0.86173581 0.69699964
0.14710331 0.27163105 0.67357038
0.10824402 0.61792569 0.65667556
0.81290146 0.51928988 0.76695755
0.53844542 0.57135485 0.80404326
0.36946481 0.66346768 0.70514931
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.94915109 0.87352119 14.27391004
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32665803 3.40454926 12.57690894
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.06704479 5.82020984 14.37174450
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30932825 8.20798354 12.61558921
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89494210 1.21113391 14.47217100
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11449887 3.45166567 12.56311378
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92570072 6.43020690 15.32410148
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13418201 8.34894370 12.77946232
9.39010442 3.79711341 15.24594955
5.26211024 2.17755676 15.30175194
5.94685725 4.82476275 16.89500263
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96164682 1.83130053 12.94074830
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.42791935 4.30134222 13.93670326
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87604772 3.95565925 12.04715099
2.55189904 0.71328685 8.35220220
1.46050275 0.71756032 14.92284131
0.08340505 1.43866339 7.87971415
8.73347201 2.26573058 15.42303025
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.60071957 6.70292109 13.10439323
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63610684 9.20415551 13.86289084
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76071726 8.47447159 12.18303739
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03804282 5.29726054 15.89065049
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.60175188 1.96585663 13.03985606
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92657345 4.19379182 13.73458048
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82913995 4.26383477 12.05640211
7.34094564 0.97882796 8.43504318
6.48281736 1.02490076 15.30356759
4.89956454 1.84076451 7.92183033
3.81192575 1.47594789 15.53373728
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02226333 7.01136789 13.76117465
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.57782658 9.53999632 13.93373849
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.69904879 8.85023664 12.16775786
7.51064989 6.08996838 8.43386359
6.49990997 5.67404221 15.58695794
5.01576877 6.66898182 7.83503921
3.91148084 5.99877626 15.74328523
5.41165486 3.36162358 16.38366352
5.26847913 2.70962606 13.73445327
8.14743214 7.65421588 16.39814230
1.17454740 3.59079088 15.75004950
1.52417253 6.32383722 14.58268452
7.20550992 4.41117103 17.89075329
4.91461162 5.60802630 17.92835683
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
5.95802113 2.26252937 13.19222547
0.78103521 0.16136896 14.49449360
7.52407727 8.39702949 16.32908453
1.43342173 2.64685987 15.78019132
1.05476437 6.02126566 15.38438488
7.92117195 5.06012676 17.96803605
5.24678448 5.56746449 18.83686820
3.60018334 6.46504138 16.52001239
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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 1348
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) : 0.4237179E+04 (-0.2386405E+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 = 46086.66746185
-Hartree energ DENC = -76191.58282096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00540859
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00837570
eigenvalues EBANDS = -1930.96248860
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.17910159 eV
energy without entropy = 4237.18747729 energy(sigma->0) = 4237.18189349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4667278E+04 (-0.4568688E+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 = 46086.66746185
-Hartree energ DENC = -76191.58282096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00540859
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01147315
eigenvalues EBANDS = -6598.26066662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.09922758 eV
energy without entropy = -430.11070073 energy(sigma->0) = -430.10305196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129463E+03 (-0.5108008E+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 = 46086.66746185
-Hartree energ DENC = -76191.58282096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00540859
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18068075
eigenvalues EBANDS = -7111.37617712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.04553049 eV
energy without entropy = -943.22621124 energy(sigma->0) = -943.10575740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1216665E+02 (-0.1212185E+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 = 46086.66746185
-Hartree energ DENC = -76191.58282096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00540859
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18430726
eigenvalues EBANDS = -7123.54645599
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.21218284 eV
energy without entropy = -955.39649010 energy(sigma->0) = -955.27361859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3986152E+00 (-0.3980818E+00)
number of electron 560.0000446 magnetization
augmentation part 51.8915038 magnetization
Broyden mixing:
rms(total) = 0.81257E+01 rms(broyden)= 0.81201E+01
rms(prec ) = 0.84384E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -76191.58282096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00540859
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18408881
eigenvalues EBANDS = -7123.94485270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.61079800 eV
energy without entropy = -955.79488681 energy(sigma->0) = -955.67216094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1080330E+03 (-0.4716837E+02)
number of electron 560.0000376 magnetization
augmentation part 42.2525218 magnetization
Broyden mixing:
rms(total) = 0.37630E+01 rms(broyden)= 0.37606E+01
rms(prec ) = 0.37966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
1.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -77516.73640159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.87351811
PAW double counting = 45899.61257058 -45502.98910485
entropy T*S EENTRO = 0.06308220
eigenvalues EBANDS = -5750.78614310
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57784581 eV
energy without entropy = -847.64092801 energy(sigma->0) = -847.59887321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5822480E+00 (-0.1479873E+01)
number of electron 560.0000376 magnetization
augmentation part 41.5666265 magnetization
Broyden mixing:
rms(total) = 0.14775E+01 rms(broyden)= 0.14772E+01
rms(prec ) = 0.15071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
1.2854 1.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -77735.18214420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.03579601
PAW double counting = 65508.72536619 -65111.78647466
entropy T*S EENTRO = 0.09433083
eigenvalues EBANDS = -5543.26710479
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99559778 eV
energy without entropy = -847.08992861 energy(sigma->0) = -847.02704139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3293902E+00 (-0.1670836E+00)
number of electron 560.0000379 magnetization
augmentation part 41.7890187 magnetization
Broyden mixing:
rms(total) = 0.60437E+00 rms(broyden)= 0.60429E+00
rms(prec ) = 0.62437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4916
1.0759 1.0759 2.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -77848.12949037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.08615030
PAW double counting = 75876.65035735 -75479.73464042
entropy T*S EENTRO = 0.03712156
eigenvalues EBANDS = -5433.96033886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66620761 eV
energy without entropy = -846.70332916 energy(sigma->0) = -846.67858146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.6301602E-01 (-0.8126424E-01)
number of electron 560.0000377 magnetization
augmentation part 41.7083026 magnetization
Broyden mixing:
rms(total) = 0.15506E+00 rms(broyden)= 0.15480E+00
rms(prec ) = 0.16971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3712
2.4843 1.1217 1.1217 0.7572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -77973.28209387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.25676575
PAW double counting = 82739.22343875 -82342.87225994
entropy T*S EENTRO = 0.03544236
eigenvalues EBANDS = -5313.34911748
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60319158 eV
energy without entropy = -846.63863395 energy(sigma->0) = -846.61500570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.4925618E-01 (-0.1602119E-01)
number of electron 560.0000376 magnetization
augmentation part 41.6784879 magnetization
Broyden mixing:
rms(total) = 0.12662E+00 rms(broyden)= 0.12639E+00
rms(prec ) = 0.14414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
2.4964 1.1831 1.1033 0.7575 0.7575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78001.55333504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21690627
PAW double counting = 83214.48575346 -82818.15321332
entropy T*S EENTRO = 0.09610395
eigenvalues EBANDS = -5286.03078356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55393540 eV
energy without entropy = -846.65003935 energy(sigma->0) = -846.58597005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.3895973E-01 (-0.1110511E-01)
number of electron 560.0000378 magnetization
augmentation part 41.6821978 magnetization
Broyden mixing:
rms(total) = 0.92377E-01 rms(broyden)= 0.92040E-01
rms(prec ) = 0.10433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
2.5383 1.2016 1.1124 0.7735 0.7735 0.5775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78006.32597474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33521026
PAW double counting = 83048.74971771 -82652.36934542
entropy T*S EENTRO = 0.13225283
eigenvalues EBANDS = -5281.42146914
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51497567 eV
energy without entropy = -846.64722850 energy(sigma->0) = -846.55905994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) :-0.6871643E-03 (-0.1037995E-01)
number of electron 560.0000376 magnetization
augmentation part 41.6787722 magnetization
Broyden mixing:
rms(total) = 0.72691E-01 rms(broyden)= 0.72312E-01
rms(prec ) = 0.91723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
2.5305 1.6633 0.9805 0.9805 0.8354 0.8354 0.3829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78017.63595183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51371483
PAW double counting = 83024.48455075 -82628.07730954
entropy T*S EENTRO = 0.13351474
eigenvalues EBANDS = -5270.31881462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51566283 eV
energy without entropy = -846.64917757 energy(sigma->0) = -846.56016774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.5155526E-02 (-0.8464277E-02)
number of electron 560.0000377 magnetization
augmentation part 41.6788808 magnetization
Broyden mixing:
rms(total) = 0.92815E-01 rms(broyden)= 0.92147E-01
rms(prec ) = 0.11274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0379
2.5516 1.5145 1.0337 0.8621 0.8621 0.7570 0.4875 0.2348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78029.39440531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65800845
PAW double counting = 82740.74530915 -82344.27905464
entropy T*S EENTRO = 0.13934232
eigenvalues EBANDS = -5258.76434011
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51050730 eV
energy without entropy = -846.64984962 energy(sigma->0) = -846.55695474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.9713945E-02 (-0.3145523E-02)
number of electron 560.0000377 magnetization
augmentation part 41.6760401 magnetization
Broyden mixing:
rms(total) = 0.33609E-01 rms(broyden)= 0.33148E-01
rms(prec ) = 0.44172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0777
2.5238 1.9756 0.9266 0.9266 1.0028 1.0028 0.5374 0.5374 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78031.89984684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67571605
PAW double counting = 82766.23791208 -82369.77207770
entropy T*S EENTRO = 0.14007564
eigenvalues EBANDS = -5256.26720542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50079336 eV
energy without entropy = -846.64086900 energy(sigma->0) = -846.54748524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.7185334E-03 (-0.2528651E-02)
number of electron 560.0000376 magnetization
augmentation part 41.6761029 magnetization
Broyden mixing:
rms(total) = 0.46893E-01 rms(broyden)= 0.46697E-01
rms(prec ) = 0.58682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0683
2.5585 2.3451 1.0457 1.0457 0.9068 0.8437 0.8437 0.4262 0.4262 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78044.94414071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74983069
PAW double counting = 82574.16716225 -82177.65492315
entropy T*S EENTRO = 0.14480980
eigenvalues EBANDS = -5243.34888360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50151189 eV
energy without entropy = -846.64632169 energy(sigma->0) = -846.54978183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.3540177E-02 (-0.2077870E-02)
number of electron 560.0000377 magnetization
augmentation part 41.6770439 magnetization
Broyden mixing:
rms(total) = 0.24934E-01 rms(broyden)= 0.24706E-01
rms(prec ) = 0.33916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0471
2.5436 2.5436 1.0633 1.0633 0.9219 0.9219 0.6493 0.6493 0.4571 0.4571
0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78054.47061970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81803373
PAW double counting = 82456.74186963 -82060.19511315
entropy T*S EENTRO = 0.14509698
eigenvalues EBANDS = -5233.92187203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49797172 eV
energy without entropy = -846.64306869 energy(sigma->0) = -846.54633737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.2246305E-03 (-0.4448133E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6771913 magnetization
Broyden mixing:
rms(total) = 0.17089E-01 rms(broyden)= 0.17038E-01
rms(prec ) = 0.24258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0415
2.6165 2.6165 1.1148 1.1148 0.9669 0.9669 0.7210 0.7210 0.5828 0.4158
0.4158 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78062.06913263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84854105
PAW double counting = 82425.18184327 -82028.62199255
entropy T*S EENTRO = 0.14697581
eigenvalues EBANDS = -5226.36906413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49819635 eV
energy without entropy = -846.64517215 energy(sigma->0) = -846.54718828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) :-0.1359229E-02 (-0.3126514E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6773282 magnetization
Broyden mixing:
rms(total) = 0.17344E-01 rms(broyden)= 0.17284E-01
rms(prec ) = 0.22561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0943
2.9763 2.5963 1.4448 1.1289 1.1023 1.1023 0.8426 0.8426 0.6477 0.4336
0.4336 0.4302 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78069.24787439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87691701
PAW double counting = 82417.45246440 -82020.88366018
entropy T*S EENTRO = 0.14682905
eigenvalues EBANDS = -5219.22886431
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49955557 eV
energy without entropy = -846.64638463 energy(sigma->0) = -846.54849859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) :-0.3509992E-02 (-0.5502063E-03)
number of electron 560.0000376 magnetization
augmentation part 41.6764975 magnetization
Broyden mixing:
rms(total) = 0.14014E-01 rms(broyden)= 0.13859E-01
rms(prec ) = 0.16951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
3.3334 2.5780 1.9992 1.0486 1.0315 1.0315 0.9306 0.9306 0.7088 0.7088
0.4292 0.4292 0.2452 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78080.91493637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91677395
PAW double counting = 82436.54274727 -82039.96803752
entropy T*S EENTRO = 0.14923561
eigenvalues EBANDS = -5207.61348133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50306557 eV
energy without entropy = -846.65230118 energy(sigma->0) = -846.55281077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2757825E-02 (-0.1356581E-03)
number of electron 560.0000376 magnetization
augmentation part 41.6761554 magnetization
Broyden mixing:
rms(total) = 0.11219E-01 rms(broyden)= 0.11204E-01
rms(prec ) = 0.13304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
3.7470 2.5757 2.1032 1.0536 1.0536 1.0447 1.0045 1.0045 0.7731 0.7731
0.5709 0.4330 0.4330 0.3839 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78086.69125564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93475308
PAW double counting = 82463.26738280 -82066.69442098
entropy T*S EENTRO = 0.14991529
eigenvalues EBANDS = -5201.85683078
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50582339 eV
energy without entropy = -846.65573868 energy(sigma->0) = -846.55579515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.2052265E-02 (-0.1091455E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6756959 magnetization
Broyden mixing:
rms(total) = 0.47609E-02 rms(broyden)= 0.46474E-02
rms(prec ) = 0.59875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2101
4.6965 2.6240 2.2424 1.1377 1.1332 1.1332 0.9941 0.9941 0.7922 0.7922
0.6646 0.6646 0.4319 0.4319 0.2452 0.3833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78090.07392742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94386766
PAW double counting = 82475.87098711 -82079.30064625
entropy T*S EENTRO = 0.14975832
eigenvalues EBANDS = -5198.48254792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50787566 eV
energy without entropy = -846.65763398 energy(sigma->0) = -846.55779510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1731855E-02 (-0.2644522E-04)
number of electron 560.0000377 magnetization
augmentation part 41.6755842 magnetization
Broyden mixing:
rms(total) = 0.41103E-02 rms(broyden)= 0.41028E-02
rms(prec ) = 0.48833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2524
5.3257 2.6574 2.4554 1.0076 1.0076 1.0982 1.0982 1.2087 1.1001 0.7617
0.7617 0.6596 0.6596 0.4313 0.4313 0.2452 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78092.99157933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94788573
PAW double counting = 82483.31905431 -82086.75058254
entropy T*S EENTRO = 0.14977998
eigenvalues EBANDS = -5195.56879850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50960751 eV
energy without entropy = -846.65938749 energy(sigma->0) = -846.55953417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) :-0.9007757E-03 (-0.1148100E-04)
number of electron 560.0000377 magnetization
augmentation part 41.6755902 magnetization
Broyden mixing:
rms(total) = 0.28895E-02 rms(broyden)= 0.28710E-02
rms(prec ) = 0.35586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2998
5.8764 2.7174 2.5119 1.9510 0.9951 0.9951 1.1003 1.1003 1.0273 0.7835
0.7835 0.7336 0.7336 0.5967 0.4317 0.4317 0.2452 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78094.28283919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94710531
PAW double counting = 82489.34146376 -82092.77513195
entropy T*S EENTRO = 0.14977725
eigenvalues EBANDS = -5194.27551631
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51050829 eV
energy without entropy = -846.66028554 energy(sigma->0) = -846.56043404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.5671797E-03 (-0.5855309E-05)
number of electron 560.0000377 magnetization
augmentation part 41.6756161 magnetization
Broyden mixing:
rms(total) = 0.14061E-02 rms(broyden)= 0.14003E-02
rms(prec ) = 0.16963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3296
6.5217 2.8348 2.4991 2.1018 1.0284 1.0284 1.1273 1.1273 1.0674 0.7688
0.7688 0.7915 0.7915 0.7227 0.5922 0.4316 0.4316 0.2452 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78094.95942687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94636283
PAW double counting = 82487.71642351 -82091.15106273
entropy T*S EENTRO = 0.14987524
eigenvalues EBANDS = -5193.59788028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51107547 eV
energy without entropy = -846.66095070 energy(sigma->0) = -846.56103388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.2542801E-03 (-0.1855695E-05)
number of electron 560.0000377 magnetization
augmentation part 41.6755818 magnetization
Broyden mixing:
rms(total) = 0.85497E-03 rms(broyden)= 0.85013E-03
rms(prec ) = 0.10424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3568
6.9340 3.1006 2.5757 1.9201 1.7345 0.9808 0.9808 1.0741 1.0741 0.7713
0.7713 0.8216 0.8216 0.7603 0.7603 0.5640 0.4316 0.4316 0.2452 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78095.23243036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94600371
PAW double counting = 82486.60076902 -82090.03562051
entropy T*S EENTRO = 0.14981113
eigenvalues EBANDS = -5193.32449557
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51132975 eV
energy without entropy = -846.66114088 energy(sigma->0) = -846.56126679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1636597E-03 (-0.1373313E-05)
number of electron 560.0000377 magnetization
augmentation part 41.6755605 magnetization
Broyden mixing:
rms(total) = 0.70660E-03 rms(broyden)= 0.70316E-03
rms(prec ) = 0.86926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3896
7.4731 3.3679 2.5801 2.1650 1.8632 1.0066 1.0066 1.0523 1.0523 0.8486
0.8486 0.7670 0.7670 0.8355 0.8355 0.6553 0.5669 0.4316 0.4316 0.2452
0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78095.34030176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94543488
PAW double counting = 82486.52876234 -82089.96358415
entropy T*S EENTRO = 0.14970731
eigenvalues EBANDS = -5193.21614487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51149341 eV
energy without entropy = -846.66120071 energy(sigma->0) = -846.56139584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7519440E-04 (-0.8560115E-06)
number of electron 560.0000377 magnetization
augmentation part 41.6755969 magnetization
Broyden mixing:
rms(total) = 0.50890E-03 rms(broyden)= 0.50740E-03
rms(prec ) = 0.58284E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
7.5964 3.3537 2.4465 2.4465 1.9850 1.0458 1.0458 1.0344 1.0344 0.9481
0.9481 0.7551 0.7551 0.8199 0.8199 0.6953 0.6117 0.2452 0.4316 0.4316
0.3819 0.5064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78095.40559474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94526421
PAW double counting = 82485.65449751 -82089.08898037
entropy T*S EENTRO = 0.14968750
eigenvalues EBANDS = -5193.15107555
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51156860 eV
energy without entropy = -846.66125610 energy(sigma->0) = -846.56146443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2333010E-04 (-0.3102167E-06)
number of electron 560.0000377 magnetization
augmentation part 41.6756103 magnetization
Broyden mixing:
rms(total) = 0.32222E-03 rms(broyden)= 0.32061E-03
rms(prec ) = 0.36988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
7.6420 3.5370 2.5325 2.2406 2.2406 1.1610 1.1610 0.9590 0.9590 1.0751
1.0751 0.7673 0.7673 0.7955 0.7955 0.8218 0.8218 0.2452 0.4316 0.4316
0.3819 0.6016 0.5442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78095.39514611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94526272
PAW double counting = 82485.05475908 -82088.48900928
entropy T*S EENTRO = 0.14965656
eigenvalues EBANDS = -5193.16174775
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51159193 eV
energy without entropy = -846.66124849 energy(sigma->0) = -846.56147745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1934235E-04 (-0.1538960E-06)
number of electron 560.0000377 magnetization
augmentation part 41.6756080 magnetization
Broyden mixing:
rms(total) = 0.22908E-03 rms(broyden)= 0.22849E-03
rms(prec ) = 0.27061E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4466
7.9493 4.1311 2.6335 2.6335 2.3101 1.3995 1.1065 1.1065 0.9708 0.9708
1.0416 1.0416 0.9238 0.7592 0.7592 0.8110 0.8110 0.7162 0.2452 0.4316
0.4316 0.3819 0.6162 0.5365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78095.38387047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94539174
PAW double counting = 82485.32405595 -82088.75826514
entropy T*S EENTRO = 0.14963066
eigenvalues EBANDS = -5193.17318685
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51161127 eV
energy without entropy = -846.66124193 energy(sigma->0) = -846.56148816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1300482E-04 (-0.1225900E-06)
number of electron 560.0000377 magnetization
augmentation part 41.6755958 magnetization
Broyden mixing:
rms(total) = 0.13318E-03 rms(broyden)= 0.13257E-03
rms(prec ) = 0.15221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4483
7.9514 4.2994 2.6192 2.6192 2.1757 1.5479 1.2778 1.2778 0.9844 0.9844
1.0546 1.0546 0.7599 0.7599 0.9018 0.9018 0.8213 0.8213 0.7614 0.2452
0.4316 0.4316 0.3819 0.6076 0.5360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78095.39132478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94564416
PAW double counting = 82484.97858455 -82088.41266916
entropy T*S EENTRO = 0.14961134
eigenvalues EBANDS = -5193.16610323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51162428 eV
energy without entropy = -846.66123562 energy(sigma->0) = -846.56149473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1700268E-05 (-0.6165759E-07)
number of electron 560.0000377 magnetization
augmentation part 41.6755958 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.66746185
-Hartree energ DENC = -78095.39108984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94561862
PAW double counting = 82484.96144768 -82088.39555191
entropy T*S EENTRO = 0.14959580
eigenvalues EBANDS = -5193.16627916
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51162598 eV
energy without entropy = -846.66122178 energy(sigma->0) = -846.56149124
--------------------------------------------------------------------------------------------------------
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 -90.0989 2 -90.1162 3 -90.1420 4 -89.9212 5 -89.9575
6 -90.1085 7 -90.2595 8 -90.0514 9 -90.0678 10 -89.6247
11 -89.9209 12 -90.2207 13 -90.1060 14 -90.0250 15 -90.2251
16 -90.0773 17 -90.9739 18 -89.9247 19 -90.1951 20 -90.0763
21 -90.2603 22 -90.0133 23 -89.9998 24 -90.5213 25 -89.9259
26 -90.3336 27 -90.0881 28 -91.0963 29 -90.6170 30 -90.4542
31 -90.1799 32 -75.4752 33 -76.0824 34 -75.9904 35 -76.0195
36 -76.4683 37 -75.9579 38 -75.9831 39 -75.6267 40 -75.9891
41 -76.1393 42 -76.0099 43 -75.7323 44 -75.9794 45 -76.2308
46 -75.9563 47 -76.5035 48 -75.4575 49 -75.9373 50 -75.9433
51 -75.8508 52 -76.4553 53 -76.0773 54 -76.0014 55 -76.1133
56 -75.9960 57 -76.1082 58 -76.0058 59 -76.1585 60 -75.9431
61 -75.9128 62 -76.3217 63 -75.4638 64 -76.2666 65 -75.9514
66 -76.7091 67 -76.5004 68 -76.2080 69 -75.9496 70 -76.3876
71 -76.0084 72 -76.2011 73 -76.0019 74 -76.3377 75 -76.0194
76 -76.5029 77 -76.0690 78 -76.1964 79 -75.4614 80 -75.8786
81 -75.9311 82 -76.3399 83 -76.5059 84 -75.9890 85 -75.9825
86 -76.7197 87 -76.0184 88 -76.3302 89 -76.0146 90 -76.2484
91 -75.9490 92 -75.9747 93 -75.9627 94 -75.8108 95 -76.2492
96 -76.2799 97 -76.1586 98 -76.1627 99 -75.7201 100 -75.7144
101 -76.0332 102 -38.9544 103 -40.6981 104 -38.9677 105 -40.6779
106 -38.9364 107 -40.7239 108 -38.9544 109 -40.7315 110 -40.2300
111 -40.2236 112 -40.4355 113 -40.0460 114 -39.8204 115 -40.0774
116 -40.3397 117 -40.1595
E-fermi : -2.3063 XC(G=0): -6.1297 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1956 2.00000
2 -21.6865 2.00000
3 -21.6267 2.00000
4 -21.5249 2.00000
5 -21.4906 2.00000
6 -21.3811 2.00000
7 -21.3752 2.00000
8 -21.3469 2.00000
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194 -4.4131 2.00000
195 -4.3961 2.00000
196 -4.3866 2.00000
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199 -4.3248 2.00000
200 -4.2710 2.00000
201 -4.2442 2.00000
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206 -4.1292 2.00000
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215 -3.8872 2.00000
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219 -3.7897 2.00000
220 -3.7727 2.00000
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224 -3.6771 2.00000
225 -3.6611 2.00000
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227 -3.6181 2.00000
228 -3.6002 2.00000
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230 -3.5732 2.00000
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232 -3.5508 2.00000
233 -3.5364 2.00000
234 -3.4891 2.00000
235 -3.4804 2.00000
236 -3.4270 2.00000
237 -3.4165 2.00000
238 -3.4051 2.00000
239 -3.3862 2.00000
240 -3.3665 2.00000
241 -3.3611 2.00000
242 -3.3205 2.00000
243 -3.2965 2.00000
244 -3.2801 2.00000
245 -3.2508 2.00000
246 -3.2146 2.00000
247 -3.1846 2.00000
248 -3.1680 2.00000
249 -3.1571 2.00000
250 -3.1502 2.00000
251 -3.1246 2.00000
252 -3.1086 2.00000
253 -3.0811 2.00000
254 -3.0542 2.00000
255 -3.0290 2.00000
256 -3.0046 2.00001
257 -2.9941 2.00001
258 -2.9620 2.00004
259 -2.9602 2.00004
260 -2.9412 2.00007
261 -2.9384 2.00007
262 -2.9025 2.00021
263 -2.8821 2.00036
264 -2.8592 2.00065
265 -2.8511 2.00080
266 -2.8041 2.00243
267 -2.7511 2.00726
268 -2.7256 2.01156
269 -2.6978 2.01829
270 -2.6603 2.03119
271 -2.6551 2.03334
272 -2.5909 2.06180
273 -2.5494 2.07089
274 -2.5373 2.06928
275 -2.5018 2.04532
276 -2.4930 2.03364
277 -2.4589 1.95993
278 -2.4385 1.89100
279 -2.4075 1.74676
280 -2.3964 1.68370
281 2.6824 -0.00000
282 3.1126 0.00000
283 3.6586 0.00000
284 4.0517 0.00000
285 4.3700 0.00000
286 4.3922 0.00000
287 4.4909 0.00000
288 4.5811 0.00000
289 4.6609 0.00000
290 4.8542 0.00000
291 4.9679 0.00000
292 5.0693 0.00000
293 5.1058 0.00000
294 5.2891 0.00000
295 5.2989 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57518.10225 57535.24806-68966.87153 26.77549 295.39860 -182.38863
Hartree 67631.61300 67298.81852-56835.07588 36.74507 285.47398 -70.14700
E(xc) -2611.27938 -2609.39597 -2610.96304 0.85434 -0.11797 -0.44095
Local ************************117913.64890 -38.50408 -582.51811 210.71354
n-local -802.78253 -795.36890 -778.58735 -8.64215 -0.78719 -3.05645
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Kinetic 10561.36108 10465.91288 10424.87014 -9.84646 2.68345 44.44449
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.1905376 -25.5051175 -40.7090626 6.8963205 0.3865934 2.0599565
in kB -10.9408576 -18.3698476 -29.3203619 4.9670172 0.2784407 1.4836665
external PRESSURE = -19.5436890 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.941E+02 -.799E+02 0.498E+02 -.192E-12 0.213E-12 -.139E-11 0.941E+02 0.799E+02 -.498E+02 0.680E-03 -.632E-03 0.783E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.047870 0.011930 0.038470
3.58959 1.21708 7.20073 -0.059751 -0.049580 0.026217
2.94915 0.87352 14.27391 -0.000840 -0.026782 -0.003897
0.92656 3.88259 3.51145 -0.025306 -0.002658 0.085713
0.85831 3.73111 10.84176 -0.243471 0.298518 -0.694945
3.37277 3.62283 5.36114 0.018541 0.009936 0.075645
3.32666 3.40455 12.57691 -0.011001 0.012772 0.101016
1.20356 6.15965 8.95365 -0.043212 -0.157611 0.099090
3.64701 6.09212 7.18926 0.037321 0.018594 0.112826
3.06704 5.82021 14.37174 -0.078991 -0.047782 -0.080178
1.05408 8.74028 3.43899 0.016070 0.001333 0.094987
0.80825 8.54511 10.86511 0.196907 0.007728 -0.057518
3.45220 8.50379 5.35799 -0.001754 -0.043581 0.096481
3.30933 8.20798 12.61559 -0.069618 -0.027617 0.050694
6.03615 1.69686 9.06506 0.065379 -0.092768 -0.218756
8.42030 0.97298 7.22532 0.067155 0.002629 0.001673
7.89494 1.21113 14.47217 -0.055095 0.002215 -0.019961
5.76205 3.60490 3.48479 0.011620 0.020696 0.082353
5.79472 4.14746 10.80471 -0.169670 0.895127 -0.299694
8.20043 3.39586 5.38124 0.033576 -0.002185 0.099993
8.11450 3.45167 12.56311 -0.022710 -0.027889 -0.024489
6.10805 6.62384 9.02796 -0.054541 -0.067354 0.118540
8.48264 5.90085 7.15209 -0.013809 0.032015 0.092866
7.92570 6.43021 15.32410 0.053406 -0.020087 -0.082947
5.83325 8.48218 3.46283 -0.001062 0.014215 0.089323
5.69748 9.02149 10.85720 0.335611 -0.654182 0.480310
8.29882 8.29484 5.30974 0.010683 -0.017247 0.128131
8.13418 8.34894 12.77946 -0.054891 -0.085890 0.033547
9.39010 3.79711 15.24595 -0.005862 0.047135 0.026997
5.26211 2.17756 15.30175 0.025320 -0.019096 0.007452
5.94686 4.82476 16.89500 0.130391 -0.165046 -0.066050
0.64439 0.17696 2.42622 -0.011021 -0.009063 -0.033550
0.74100 0.30869 10.27768 -0.129535 0.038057 -0.135992
2.88448 2.37469 6.29324 -0.005483 0.041783 -0.022164
2.96165 1.83130 12.94075 0.032860 0.012014 -0.010724
1.45151 2.64674 2.52576 0.006073 0.007452 -0.042400
1.46876 2.72366 9.72716 -0.027575 -0.084731 -0.052675
4.02164 4.79926 6.28100 0.008484 -0.111511 -0.061445
3.42792 4.30134 13.93670 -0.011927 0.012050 0.010163
4.47974 3.03892 4.31776 0.056670 -0.021579 -0.052345
4.31661 3.68215 11.26569 -0.467649 -0.678949 1.249067
2.11706 4.27240 4.55941 -0.072362 0.018665 -0.056053
1.87605 3.95566 12.04715 0.010222 -0.006224 0.004824
2.55190 0.71329 8.35220 0.040055 0.001745 -0.028444
1.46050 0.71756 14.92284 -0.013694 0.010455 -0.011468
0.08341 1.43866 7.87971 -0.018739 0.029991 -0.043480
8.73347 2.26573 15.42303 -0.001833 0.025802 0.024536
0.44175 5.09899 2.57529 0.004600 -0.002185 -0.019860
0.63773 5.16482 10.10864 -0.231767 0.114301 -0.332696
2.95125 7.26048 6.28911 -0.024882 0.084399 -0.070173
3.60072 6.70292 13.10439 0.021015 0.001617 -0.012934
1.56248 7.45987 2.50371 0.002032 -0.012960 -0.034713
1.35048 7.61258 9.66019 -0.021094 0.094750 0.090909
4.05657 9.69745 6.29069 0.016838 -0.062734 -0.044543
3.63611 9.20416 13.86289 0.000044 -0.007968 0.020700
4.59099 7.91576 4.35308 0.062917 0.008271 -0.045856
4.23281 8.50859 11.33557 0.401590 0.273157 -0.524634
2.22236 9.13945 4.50719 -0.069830 0.020913 -0.058002
1.76072 8.47447 12.18304 0.021202 0.017571 -0.018141
2.64685 5.65476 8.40204 0.019047 0.022059 -0.053032
0.22681 6.28753 7.66557 0.010754 0.047304 -0.050155
9.03804 5.29726 15.89065 -0.054546 0.053246 -0.017566
5.38392 9.65427 2.45359 0.028598 -0.018996 -0.029744
5.55520 0.81078 10.34841 0.078432 -0.036618 0.237973
7.91224 1.92803 6.01403 -0.023802 0.064363 -0.029825
7.60175 1.96586 13.03986 0.012464 0.024128 0.009833
6.28554 2.33641 2.54176 -0.006868 -0.005998 -0.034325
6.36658 3.19261 9.61539 0.059433 -0.048524 0.200737
8.51294 4.36385 6.64820 -0.005873 -0.108374 -0.090071
8.92657 4.19379 13.73458 -0.008727 0.021717 -0.032180
9.44878 3.23774 4.36018 0.094169 -0.016618 -0.078816
9.16950 3.21020 11.41731 1.073259 -0.313136 -1.703254
6.92645 3.97821 4.56292 -0.072100 0.021755 -0.052835
6.82914 4.26383 12.05640 -0.010712 0.001519 0.000025
7.34095 0.97883 8.43504 -0.099364 0.032605 0.064988
6.48282 1.02490 15.30357 -0.050467 0.024909 -0.032391
4.89956 1.84076 7.92183 0.037459 0.016444 0.051980
3.81193 1.47595 15.53374 0.045685 0.007203 -0.007721
5.34721 4.79373 2.48188 0.013927 0.009186 -0.048272
5.67529 5.67096 10.26805 -0.194359 0.021913 -0.320640
7.99725 6.80777 5.89551 -0.018638 0.076156 -0.070545
8.02226 7.01137 13.76117 0.017646 0.030383 0.022515
6.32564 7.19929 2.52386 0.009476 0.001473 -0.031548
6.26555 8.12359 9.63228 -0.019915 0.114064 -0.061787
8.61515 9.23336 6.60173 0.006634 -0.073898 -0.061497
8.57783 9.54000 13.93374 0.058793 0.066776 -0.011602
9.54610 8.16156 4.28925 0.094655 -0.005192 -0.074774
9.07397 8.10290 11.39116 -0.996977 0.251846 2.058073
7.02883 8.89158 4.49465 -0.086015 0.052912 -0.077936
6.69905 8.85024 12.16776 0.065784 0.007293 0.045085
7.51065 6.08997 8.43386 0.002277 -0.016454 -0.031631
6.49991 5.67404 15.58696 0.016672 0.029044 0.028020
5.01577 6.66898 7.83504 -0.036121 0.014172 -0.084834
3.91148 5.99878 15.74329 0.188854 -0.152372 -0.333998
5.41165 3.36162 16.38366 0.019485 -0.010573 -0.035414
5.26848 2.70963 13.73445 0.005791 -0.029575 0.040053
8.14743 7.65422 16.39814 0.010526 -0.022509 0.005886
1.17455 3.59079 15.75005 0.005154 -0.004323 0.004271
1.52417 6.32384 14.58268 0.000809 -0.014886 -0.009070
7.20551 4.41117 17.89075 0.103711 -0.093757 0.059086
4.91461 5.60803 17.92836 -0.097903 0.044281 -0.142059
0.95210 1.12076 2.52247 -0.001039 -0.003688 0.005024
1.89314 2.93082 1.70904 0.006694 -0.012028 0.018424
0.88183 5.99330 2.57623 -0.000661 -0.007682 0.010429
1.99364 7.70856 1.66965 0.000978 -0.009663 0.033946
5.71907 0.84666 2.54068 0.000947 -0.013077 -0.012676
6.66177 2.60193 1.68657 0.001488 -0.006193 0.023366
5.72170 5.71592 2.54705 0.005299 -0.006517 0.007840
6.71525 7.45201 1.67072 0.007577 -0.012536 0.030354
5.95802 2.26253 13.19223 0.014440 0.041623 -0.001734
0.78104 0.16137 14.49449 -0.017392 -0.011247 -0.013300
7.52408 8.39703 16.32908 0.027418 0.037354 0.030105
1.43342 2.64686 15.78019 0.040994 -0.014938 0.008036
1.05476 6.02127 15.38438 -0.032704 0.022686 -0.035029
7.92117 5.06013 17.96804 0.148841 0.013997 -0.004915
5.24678 5.56746 18.83687 0.086612 -0.053330 0.184363
3.60018 6.46504 16.52001 -0.206340 0.267716 0.412972
-----------------------------------------------------------------------------------
total drift: 0.030730 -0.038372 0.086423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5116259784 eV
energy without entropy= -846.6612217750 energy(sigma->0) = -846.56149124
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.115
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.532 2.154
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.476 2.014
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.995 0.509 2.135
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.124
13 0.619 0.974 0.508 2.102
14 0.628 1.001 0.530 2.159
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.039
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.457 2.006
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.504 2.087
27 0.617 0.981 0.519 2.116
28 0.597 0.882 0.424 1.903
29 0.622 0.954 0.472 2.048
30 0.623 0.967 0.488 2.077
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 2.973 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 2.998 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.239 3.004 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.960 0.006 4.202
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 2.993 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.984 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.951 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.237
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 1.242 2.999 0.007 4.247
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 2.951 0.006 4.198
77 1.231 3.006 0.005 4.241
78 1.243 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 2.961 0.004 4.193
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 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.953 0.005 4.196
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.216
91 1.231 3.009 0.005 4.245
92 1.239 2.971 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.239 2.993 0.010 4.243
95 1.228 3.000 0.004 4.232
96 1.247 2.976 0.011 4.233
97 1.244 2.953 0.011 4.208
98 1.246 2.957 0.011 4.214
99 1.245 2.959 0.010 4.214
100 1.244 2.956 0.011 4.211
101 1.247 2.950 0.011 4.209
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.155 0.006 0.000 0.162
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.14 239.31 16.11 363.55
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1104.344
User time (sec): 900.489
System time (sec): 203.855
Elapsed time (sec): 1104.981
Maximum memory used (kb): 951888.
Average memory used (kb): N/A
Minor page faults: 329793
Major page faults: 0
Voluntary context switches: 26856