iterations/neb0_image08_iter35_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 07:14:13
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 0.304 0.090 0.610- 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 1.60 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 0.352 0.538- 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 0.318 0.598 0.615- 39 1.62 51 1.63 94 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 0.841 0.539- 51 1.61 57 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 0.812 0.123 0.617- 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 68 1.63 74 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 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 0.657 0.653- 92 1.64 97 1.64 82 1.66 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 1.67
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.542 0.221 0.653- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.608 0.495 0.720- 95 1.64 92 1.66 100 1.66 101 1.68
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 0.305 0.190 0.553- 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 0.355 0.442 0.596- 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 0.407 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 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 0.232 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 0.375 0.689 0.562- 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 0.866 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 0.925 0.542 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 0.782 0.200 0.556- 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 0.430 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 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.667 0.103 0.652- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.149 0.663- 30 1.62 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 0.825 0.718 0.587- 28 1.66 24 1.66
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 0.884 0.979 0.594- 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 0.688 0.908 0.520- 28 1.64 26 1.67
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.665 0.580 0.664- 24 1.64 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.674- 117 0.99 10 1.63
95 0.553 0.345 0.698- 30 1.62 31 1.64
96 0.543 0.276 0.586- 110 0.98 30 1.65
97 0.831 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.63
99 0.159 0.649 0.623- 114 0.98 10 1.64
100 0.735 0.451 0.764- 115 0.97 31 1.66
101 0.505 0.581 0.765- 116 0.98 31 1.68
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 0.613 0.231 0.562- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.770 0.859 0.695- 97 0.97
113 0.147 0.269 0.673- 98 0.98
114 0.109 0.617 0.657- 99 0.98
115 0.810 0.517 0.768- 100 0.97
116 0.536 0.573 0.805- 101 0.98
117 0.369 0.671 0.707- 94 0.99
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
0.304303630 0.089848540 0.609531820
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.342389060 0.351529280 0.537592120
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.317680290 0.597910460 0.614646830
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340451100 0.840806850 0.538845150
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811600230 0.122781120 0.617059630
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832857350 0.353763270 0.536209240
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812747880 0.657184480 0.653003050
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835531900 0.855328050 0.545402910
0.964131400 0.388555160 0.650658620
0.542207310 0.221352880 0.652600200
0.608133130 0.494858030 0.720339600
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305250000 0.189697050 0.553259220
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355252910 0.442191030 0.595993420
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192927950 0.406582570 0.514485650
0.261885800 0.073200270 0.356510000
0.151354400 0.073894270 0.636935570
0.008559350 0.147641230 0.336342060
0.895719630 0.231599940 0.658093540
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375499800 0.689151910 0.561624740
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372912780 0.944500500 0.591752540
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181460640 0.866472320 0.519703990
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925405070 0.541577180 0.678078800
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781843850 0.200489940 0.556083840
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916392550 0.429807430 0.586164290
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700782310 0.437196180 0.514732070
0.753356380 0.100451130 0.360046030
0.666570680 0.102923740 0.652405790
0.502812360 0.188906410 0.338139770
0.394418220 0.148647330 0.663150860
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.825325740 0.718185800 0.586887300
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.884257890 0.978762040 0.593876960
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688253580 0.908197590 0.519546950
0.770772090 0.624976230 0.359995680
0.665380550 0.580388110 0.663881610
0.514737690 0.684396840 0.334435130
0.402408440 0.615447150 0.674242440
0.552696160 0.345298310 0.698277350
0.542823950 0.275584280 0.585932200
0.831256900 0.781641180 0.699457060
0.120888570 0.365909260 0.672383720
0.159265510 0.649288550 0.623397610
0.734956240 0.451329830 0.764135650
0.504625470 0.581421200 0.764871380
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
0.613292790 0.230564130 0.562476670
0.081472580 0.016885790 0.618660920
0.769534480 0.859294870 0.695352850
0.146920950 0.268526820 0.673418180
0.109267010 0.616849840 0.656891420
0.809626430 0.516904500 0.767595390
0.535734680 0.572909680 0.804703920
0.369316040 0.671206280 0.706810980
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
0.30430363 0.08984854 0.60953182
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34238906 0.35152928 0.53759212
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31768029 0.59791046 0.61464683
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34045110 0.84080685 0.53884515
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81160023 0.12278112 0.61705963
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83285735 0.35376327 0.53620924
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81274788 0.65718448 0.65300305
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83553190 0.85532805 0.54540291
0.96413140 0.38855516 0.65065862
0.54220731 0.22135288 0.65260020
0.60813313 0.49485803 0.72033960
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30525000 0.18969705 0.55325922
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35525291 0.44219103 0.59599342
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19292795 0.40658257 0.51448565
0.26188580 0.07320027 0.35651000
0.15135440 0.07389427 0.63693557
0.00855935 0.14764123 0.33634206
0.89571963 0.23159994 0.65809354
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37549980 0.68915191 0.56162474
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37291278 0.94450050 0.59175254
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18146064 0.86647232 0.51970399
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92540507 0.54157718 0.67807880
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78184385 0.20048994 0.55608384
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91639255 0.42980743 0.58616429
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70078231 0.43719618 0.51473207
0.75335638 0.10045113 0.36004603
0.66657068 0.10292374 0.65240579
0.50281236 0.18890641 0.33813977
0.39441822 0.14864733 0.66315086
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82532574 0.71818580 0.58688730
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88425789 0.97876204 0.59387696
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68825358 0.90819759 0.51954695
0.77077209 0.62497623 0.35999568
0.66538055 0.58038811 0.66388161
0.51473769 0.68439684 0.33443513
0.40240844 0.61544715 0.67424244
0.55269616 0.34529831 0.69827735
0.54282395 0.27558428 0.58593220
0.83125690 0.78164118 0.69945706
0.12088857 0.36590926 0.67238372
0.15926551 0.64928855 0.62339761
0.73495624 0.45132983 0.76413565
0.50462547 0.58142120 0.76487138
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
0.61329279 0.23056413 0.56247667
0.08147258 0.01688579 0.61866092
0.76953448 0.85929487 0.69535285
0.14692095 0.26852682 0.67341818
0.10926701 0.61684984 0.65689142
0.80962643 0.51690450 0.76759539
0.53573468 0.57290968 0.80470392
0.36931604 0.67120628 0.70681098
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96523195 0.87551293 14.27991643
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33634857 3.42541379 12.59453616
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.09557840 5.82623085 14.39974925
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31746446 8.19309100 12.62389174
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.90849235 1.19641852 14.45627555
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11562853 3.44718251 12.56213849
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91967542 6.40381587 15.29834649
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14169020 8.33459022 12.77752485
9.39480488 3.78620582 15.24342194
5.28344153 2.15693330 15.28890865
5.92584382 4.82205500 16.87588564
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97445368 1.84846876 12.96157996
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46169804 4.30885090 13.96274313
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87995168 3.96187067 12.05320517
2.55189904 0.71328685 8.35220220
1.47484571 0.72004941 14.92192271
0.08340505 1.43866339 7.87971415
8.72817871 2.25678393 15.41760487
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65899021 6.71531674 13.15756469
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63378146 9.20351511 13.86338915
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76821054 8.44318356 12.17545877
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.01744313 5.27730135 15.88581314
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61853666 1.95363813 13.02775426
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92962225 4.18818114 13.73246941
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82864708 4.26017948 12.05897822
7.34094564 0.97882796 8.43504318
6.49527801 1.00292186 15.28435408
4.89956454 1.84076451 7.92183033
3.84333735 1.44846715 15.53608614
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.04223811 6.99823225 13.74940786
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.61649184 9.53737052 13.91315938
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70656312 8.84976794 12.17177969
7.51064989 6.08996838 8.43386359
6.48368100 5.65548747 15.55320592
5.01576877 6.66898182 7.83503921
3.92119661 5.99711397 15.79593613
5.38564825 3.36469723 16.35901831
5.28945027 2.68538141 13.72703208
8.10003324 7.61656178 16.38665618
1.17797691 3.56553692 15.75239063
1.55193409 6.32687540 14.60475972
7.16164879 4.39790229 17.90192548
4.91723206 5.66555423 17.91916193
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
5.97612120 2.24669066 13.17752343
0.79389489 0.16454054 14.49379006
7.49859022 8.37324419 16.29050406
1.43164475 2.61661126 15.77662563
1.06473271 6.01078223 15.38944198
7.88925901 5.03688286 17.98297917
5.22037016 5.58261525 18.85234593
3.59873367 6.54044878 16.55894146
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 1356 (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) : 0.4236077E+04 (-0.2386142E+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 = 46090.90409178
-Hartree energ DENC = -76199.28878351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88926382
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00084567
eigenvalues EBANDS = -1928.48835368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.07698049 eV
energy without entropy = 4236.07613482 energy(sigma->0) = 4236.07669860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4663996E+04 (-0.4564937E+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 = 46090.90409178
-Hartree energ DENC = -76199.28878351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88926382
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01008829
eigenvalues EBANDS = -6592.49371405
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.91913726 eV
energy without entropy = -427.92922555 energy(sigma->0) = -427.92250002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5148340E+03 (-0.5126133E+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 = 46090.90409178
-Hartree energ DENC = -76199.28878351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88926382
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13263606
eigenvalues EBANDS = -7107.45023264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.75310808 eV
energy without entropy = -942.88574414 energy(sigma->0) = -942.79732010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229007E+02 (-0.1224379E+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 = 46090.90409178
-Hartree energ DENC = -76199.28878351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88926382
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14070438
eigenvalues EBANDS = -7119.74836865
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.04317577 eV
energy without entropy = -955.18388015 energy(sigma->0) = -955.09007723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4040401E+00 (-0.4034823E+00)
number of electron 560.0000538 magnetization
augmentation part 51.8787277 magnetization
Broyden mixing:
rms(total) = 0.81211E+01 rms(broyden)= 0.81155E+01
rms(prec ) = 0.84336E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -76199.28878351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88926382
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13882204
eigenvalues EBANDS = -7120.15052642
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.44721588 eV
energy without entropy = -955.58603792 energy(sigma->0) = -955.49348989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1079682E+03 (-0.4707505E+02)
number of electron 560.0000448 magnetization
augmentation part 42.2410668 magnetization
Broyden mixing:
rms(total) = 0.37616E+01 rms(broyden)= 0.37593E+01
rms(prec ) = 0.37955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -77525.84007463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.69711350
PAW double counting = 45880.42194831 -45483.77801832
entropy T*S EENTRO = 0.09791135
eigenvalues EBANDS = -5745.69914068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.47899771 eV
energy without entropy = -847.57690906 energy(sigma->0) = -847.51163483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.5831024E+00 (-0.1473614E+01)
number of electron 560.0000446 magnetization
augmentation part 41.5558186 magnetization
Broyden mixing:
rms(total) = 0.14787E+01 rms(broyden)= 0.14784E+01
rms(prec ) = 0.15079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
1.2570 1.3120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -77745.25773115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.81683144
PAW double counting = 65453.23768553 -65056.27211381
entropy T*S EENTRO = 0.11374162
eigenvalues EBANDS = -5537.15557172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89589533 eV
energy without entropy = -847.00963695 energy(sigma->0) = -846.93380920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.3210599E+00 (-0.1325460E+00)
number of electron 560.0000448 magnetization
augmentation part 41.7406438 magnetization
Broyden mixing:
rms(total) = 0.61330E+00 rms(broyden)= 0.61314E+00
rms(prec ) = 0.63364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4820
1.0660 1.0660 2.3140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -77843.53818153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.91611385
PAW double counting = 75846.43919064 -75449.48109139
entropy T*S EENTRO = 0.08030551
eigenvalues EBANDS = -5442.61243528
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57483543 eV
energy without entropy = -846.65514094 energy(sigma->0) = -846.60160394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.5924151E-01 (-0.8903389E-01)
number of electron 560.0000449 magnetization
augmentation part 41.7309947 magnetization
Broyden mixing:
rms(total) = 0.14496E+00 rms(broyden)= 0.14479E+00
rms(prec ) = 0.16040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
2.4921 1.1341 1.1341 0.8031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -77956.47416783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.70923878
PAW double counting = 82680.23959090 -82283.71986212
entropy T*S EENTRO = 0.02557295
eigenvalues EBANDS = -5333.91722938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51559392 eV
energy without entropy = -846.54116687 energy(sigma->0) = -846.52411824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4855930E-01 (-0.2261949E-01)
number of electron 560.0000449 magnetization
augmentation part 41.6670969 magnetization
Broyden mixing:
rms(total) = 0.13502E+00 rms(broyden)= 0.13480E+00
rms(prec ) = 0.14989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
2.5305 1.1502 1.1502 0.8019 0.8019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -77997.20891350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04167960
PAW double counting = 83357.25332795 -82960.85245889
entropy T*S EENTRO = 0.09046246
eigenvalues EBANDS = -5294.41239502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46703462 eV
energy without entropy = -846.55749708 energy(sigma->0) = -846.49718878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.1482368E-01 (-0.2458991E-01)
number of electron 560.0000448 magnetization
augmentation part 41.6772742 magnetization
Broyden mixing:
rms(total) = 0.15244E+00 rms(broyden)= 0.15176E+00
rms(prec ) = 0.17666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1255
2.5220 1.2445 1.0980 0.8164 0.8164 0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -78009.48957204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19731521
PAW double counting = 83183.81859375 -82787.35755946
entropy T*S EENTRO = 0.12390953
eigenvalues EBANDS = -5282.36616070
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45221094 eV
energy without entropy = -846.57612048 energy(sigma->0) = -846.49351412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.1820384E-01 (-0.4204904E-02)
number of electron 560.0000448 magnetization
augmentation part 41.6717417 magnetization
Broyden mixing:
rms(total) = 0.75398E-01 rms(broyden)= 0.74873E-01
rms(prec ) = 0.84348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
2.5415 1.3837 1.0753 0.7628 0.7628 0.6762 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -78014.72426097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24422144
PAW double counting = 83057.59116992 -82661.11862481
entropy T*S EENTRO = 0.12460055
eigenvalues EBANDS = -5277.17237600
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43400710 eV
energy without entropy = -846.55860765 energy(sigma->0) = -846.47554062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2027342E-02 (-0.3558129E-02)
number of electron 560.0000449 magnetization
augmentation part 41.6633210 magnetization
Broyden mixing:
rms(total) = 0.55128E-01 rms(broyden)= 0.54928E-01
rms(prec ) = 0.67155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0932
2.5585 1.8875 0.9990 0.8769 0.8769 0.7377 0.5772 0.2323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -78023.88599251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38176878
PAW double counting = 82914.59550969 -82518.10739112
entropy T*S EENTRO = 0.12474089
eigenvalues EBANDS = -5268.16187826
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43197976 eV
energy without entropy = -846.55672065 energy(sigma->0) = -846.47356005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.4812873E-02 (-0.3168888E-02)
number of electron 560.0000447 magnetization
augmentation part 41.6627983 magnetization
Broyden mixing:
rms(total) = 0.55664E-01 rms(broyden)= 0.55307E-01
rms(prec ) = 0.66180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0521
2.5600 1.8938 0.9980 0.9980 0.9962 0.8638 0.6104 0.3049 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -78043.00696694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51019066
PAW double counting = 82584.64828653 -82188.10159914
entropy T*S EENTRO = 0.13674567
eigenvalues EBANDS = -5249.23508643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42716688 eV
energy without entropy = -846.56391255 energy(sigma->0) = -846.47274877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.4362472E-02 (-0.2621410E-02)
number of electron 560.0000448 magnetization
augmentation part 41.6630887 magnetization
Broyden mixing:
rms(total) = 0.25189E-01 rms(broyden)= 0.24889E-01
rms(prec ) = 0.36103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0545
2.5877 2.2896 1.0575 1.0575 0.9273 0.8252 0.8252 0.4066 0.3250 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -78048.98421668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54327828
PAW double counting = 82522.78821392 -82126.22721252
entropy T*S EENTRO = 0.13571924
eigenvalues EBANDS = -5243.29984943
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42280441 eV
energy without entropy = -846.55852365 energy(sigma->0) = -846.46804416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.6994439E-03 (-0.9877730E-03)
number of electron 560.0000448 magnetization
augmentation part 41.6646225 magnetization
Broyden mixing:
rms(total) = 0.24944E-01 rms(broyden)= 0.24760E-01
rms(prec ) = 0.34887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0555
2.7110 2.5876 1.0754 1.0754 0.9660 0.9660 0.7410 0.4899 0.4899 0.2543
0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -78059.89835450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58611494
PAW double counting = 82402.83642734 -82006.24499484
entropy T*S EENTRO = 0.13987607
eigenvalues EBANDS = -5232.46243676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42210497 eV
energy without entropy = -846.56198104 energy(sigma->0) = -846.46873033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.1149330E-03 (-0.6691702E-03)
number of electron 560.0000447 magnetization
augmentation part 41.6641560 magnetization
Broyden mixing:
rms(total) = 0.26770E-01 rms(broyden)= 0.26572E-01
rms(prec ) = 0.32879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0640
2.8188 2.5557 1.1589 1.1589 1.0854 1.0854 0.7996 0.7996 0.4778 0.2530
0.2876 0.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -78070.12763143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63083641
PAW double counting = 82307.31622833 -81910.70729879
entropy T*S EENTRO = 0.14306834
eigenvalues EBANDS = -5222.29868553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42221990 eV
energy without entropy = -846.56528824 energy(sigma->0) = -846.46990935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1099849E-02 (-0.3450805E-03)
number of electron 560.0000448 magnetization
augmentation part 41.6649302 magnetization
Broyden mixing:
rms(total) = 0.13281E-01 rms(broyden)= 0.13222E-01
rms(prec ) = 0.17366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0919
2.9142 2.5897 1.3793 1.2661 1.2661 1.0712 0.8794 0.8794 0.5848 0.5202
0.2563 0.2939 0.2939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -78077.98984954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66044128
PAW double counting = 82339.19955375 -81942.58828187
entropy T*S EENTRO = 0.14261448
eigenvalues EBANDS = -5214.46906064
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42331975 eV
energy without entropy = -846.56593423 energy(sigma->0) = -846.47085791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3410384E-02 (-0.3272710E-03)
number of electron 560.0000448 magnetization
augmentation part 41.6638853 magnetization
Broyden mixing:
rms(total) = 0.16276E-01 rms(broyden)= 0.16194E-01
rms(prec ) = 0.20612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0942
3.1032 2.5667 1.9380 0.9871 0.9871 1.0512 1.0512 1.0014 0.6727 0.6727
0.4409 0.2588 0.3021 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -78086.91033297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69315375
PAW double counting = 82371.72360820 -81975.11461611
entropy T*S EENTRO = 0.14339346
eigenvalues EBANDS = -5205.58319924
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42673013 eV
energy without entropy = -846.57012360 energy(sigma->0) = -846.47452795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.1716668E-02 (-0.1358604E-03)
number of electron 560.0000448 magnetization
augmentation part 41.6640282 magnetization
Broyden mixing:
rms(total) = 0.10373E-01 rms(broyden)= 0.10313E-01
rms(prec ) = 0.12463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
3.7599 2.6156 1.9502 1.2418 1.2418 1.2065 0.9432 0.9432 0.7758 0.6192
0.6192 0.4503 0.2582 0.2924 0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -78090.83064416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70175076
PAW double counting = 82385.38382605 -81988.77429009
entropy T*S EENTRO = 0.14462868
eigenvalues EBANDS = -5201.67498082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42844680 eV
energy without entropy = -846.57307548 energy(sigma->0) = -846.47665636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2818903E-02 (-0.1455383E-03)
number of electron 560.0000448 magnetization
augmentation part 41.6635039 magnetization
Broyden mixing:
rms(total) = 0.87747E-02 rms(broyden)= 0.87007E-02
rms(prec ) = 0.10437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
4.5544 2.5982 2.3939 1.1976 1.1976 1.1863 0.9612 0.8977 0.8977 0.6637
0.6637 0.5217 0.4917 0.2581 0.2922 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -78096.20499872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71449709
PAW double counting = 82387.85455571 -81991.24410045
entropy T*S EENTRO = 0.14598461
eigenvalues EBANDS = -5196.31846672
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43126570 eV
energy without entropy = -846.57725031 energy(sigma->0) = -846.47992724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) :-0.1049214E-02 (-0.3484622E-04)
number of electron 560.0000448 magnetization
augmentation part 41.6634854 magnetization
Broyden mixing:
rms(total) = 0.61586E-02 rms(broyden)= 0.61547E-02
rms(prec ) = 0.72810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
4.8078 2.5048 2.5048 1.3196 1.3196 1.1882 0.9984 0.9142 0.9142 0.7136
0.7136 0.5577 0.5577 0.4386 0.2581 0.2923 0.2923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -78097.82568696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71675208
PAW double counting = 82400.47270545 -82003.86288915
entropy T*S EENTRO = 0.14549539
eigenvalues EBANDS = -5194.69995451
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43231492 eV
energy without entropy = -846.57781031 energy(sigma->0) = -846.48081338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7825903E-03 (-0.1797927E-04)
number of electron 560.0000448 magnetization
augmentation part 41.6640278 magnetization
Broyden mixing:
rms(total) = 0.60573E-02 rms(broyden)= 0.60531E-02
rms(prec ) = 0.74384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
5.0587 2.5143 2.5143 1.4303 1.4303 1.1923 0.9564 0.9564 1.0086 0.7545
0.7545 0.6106 0.6106 0.5246 0.4796 0.2581 0.2922 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -78098.81313142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71569724
PAW double counting = 82404.68474763 -82008.07384638
entropy T*S EENTRO = 0.14527693
eigenvalues EBANDS = -5193.71310428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43309751 eV
energy without entropy = -846.57837444 energy(sigma->0) = -846.48152315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.6044720E-03 (-0.9476152E-05)
number of electron 560.0000448 magnetization
augmentation part 41.6637908 magnetization
Broyden mixing:
rms(total) = 0.30873E-02 rms(broyden)= 0.30702E-02
rms(prec ) = 0.37159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
6.0244 2.6287 2.6287 1.5504 1.5504 0.9866 0.9866 1.0510 1.0510 0.9206
0.9206 0.7860 0.7860 0.5640 0.5640 0.4619 0.2581 0.2922 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -78099.44274588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71588011
PAW double counting = 82406.60934766 -82009.99916325
entropy T*S EENTRO = 0.14498566
eigenvalues EBANDS = -5193.08326906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43370198 eV
energy without entropy = -846.57868765 energy(sigma->0) = -846.48203054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.5982849E-03 (-0.7820031E-05)
number of electron 560.0000448 magnetization
augmentation part 41.6633756 magnetization
Broyden mixing:
rms(total) = 0.20192E-02 rms(broyden)= 0.19990E-02
rms(prec ) = 0.22446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2970
6.2786 2.7538 2.5520 1.8063 1.8063 1.1386 1.1386 0.9885 0.9885 0.9636
0.8001 0.8001 0.7470 0.7470 0.5627 0.5627 0.4625 0.2581 0.2922 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -78100.34832124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71858714
PAW double counting = 82410.00822257 -82013.39922584
entropy T*S EENTRO = 0.14487523
eigenvalues EBANDS = -5192.17970092
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43430027 eV
energy without entropy = -846.57917550 energy(sigma->0) = -846.48259201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.1933319E-03 (-0.3211900E-05)
number of electron 560.0000448 magnetization
augmentation part 41.6634309 magnetization
Broyden mixing:
rms(total) = 0.14695E-02 rms(broyden)= 0.14644E-02
rms(prec ) = 0.16934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
6.6415 2.8822 2.4938 1.9100 1.9100 1.0789 1.0789 1.1116 1.1116 0.9578
0.9578 0.7461 0.7461 0.7549 0.6964 0.6964 0.5499 0.4633 0.2581 0.2922
0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -78100.60312621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71861672
PAW double counting = 82410.10153166 -82013.49282190
entropy T*S EENTRO = 0.14486938
eigenvalues EBANDS = -5191.92482603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43449360 eV
energy without entropy = -846.57936298 energy(sigma->0) = -846.48278339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1080174E-03 (-0.8269920E-06)
number of electron 560.0000448 magnetization
augmentation part 41.6634356 magnetization
Broyden mixing:
rms(total) = 0.87427E-03 rms(broyden)= 0.87330E-03
rms(prec ) = 0.10028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
7.2205 2.9858 2.4197 1.8593 1.8593 1.2032 1.2032 1.3341 0.9611 0.9611
1.1279 1.0235 0.7697 0.7697 0.7529 0.7529 0.5715 0.5715 0.4628 0.2581
0.2922 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -78100.74628140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71806868
PAW double counting = 82409.42261180 -82012.81399460
entropy T*S EENTRO = 0.14485425
eigenvalues EBANDS = -5191.78112312
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43460162 eV
energy without entropy = -846.57945586 energy(sigma->0) = -846.48288636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8025681E-04 (-0.4088074E-06)
number of electron 560.0000448 magnetization
augmentation part 41.6634562 magnetization
Broyden mixing:
rms(total) = 0.56795E-03 rms(broyden)= 0.56713E-03
rms(prec ) = 0.68273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4084
7.6131 3.4644 2.4525 2.4525 1.8078 1.8078 1.0390 1.0390 1.0901 1.0901
1.0465 1.0465 0.7637 0.7637 0.8822 0.7861 0.7861 0.5779 0.5779 0.4630
0.2581 0.2922 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -78100.85971223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71809990
PAW double counting = 82408.54015662 -82011.93152212
entropy T*S EENTRO = 0.14484691
eigenvalues EBANDS = -5191.66781373
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43468187 eV
energy without entropy = -846.57952878 energy(sigma->0) = -846.48296417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5059743E-04 (-0.4001686E-06)
number of electron 560.0000448 magnetization
augmentation part 41.6634598 magnetization
Broyden mixing:
rms(total) = 0.25348E-03 rms(broyden)= 0.25027E-03
rms(prec ) = 0.30528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
7.8287 3.7132 2.5030 2.5030 1.5488 1.5488 1.5026 1.2750 1.2750 1.0389
1.0389 1.0037 0.9016 0.9016 0.7635 0.7635 0.7609 0.7609 0.5768 0.5768
0.4629 0.2581 0.2922 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -78100.89041852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71805832
PAW double counting = 82408.21802149 -82011.60948596
entropy T*S EENTRO = 0.14483301
eigenvalues EBANDS = -5191.63700359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43473247 eV
energy without entropy = -846.57956548 energy(sigma->0) = -846.48301014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1021388E-04 (-0.2047600E-06)
number of electron 560.0000448 magnetization
augmentation part 41.6634386 magnetization
Broyden mixing:
rms(total) = 0.21318E-03 rms(broyden)= 0.21288E-03
rms(prec ) = 0.25565E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3942
7.8137 3.8279 2.4699 2.4699 1.9688 1.5914 1.5914 1.0300 1.0300 1.1388
1.1388 0.9910 0.9171 0.9171 0.7605 0.7605 0.7550 0.7550 0.2581 0.2922
0.2922 0.5771 0.5771 0.4633 0.4689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -78100.88309142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71827254
PAW double counting = 82408.16277277 -82011.55420198
entropy T*S EENTRO = 0.14479446
eigenvalues EBANDS = -5191.64455184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43474268 eV
energy without entropy = -846.57953715 energy(sigma->0) = -846.48300750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2507171E-05 (-0.6191169E-07)
number of electron 560.0000448 magnetization
augmentation part 41.6634386 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.90409178
-Hartree energ DENC = -78100.87338144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71819026
PAW double counting = 82408.17490360 -82011.56628084
entropy T*S EENTRO = 0.14478328
eigenvalues EBANDS = -5191.65422283
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43474519 eV
energy without entropy = -846.57952847 energy(sigma->0) = -846.48300629
--------------------------------------------------------------------------------------------------------
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 -90.0958 2 -90.1108 3 -90.0991 4 -89.9076 5 -89.9747
6 -90.0989 7 -90.2854 8 -90.0383 9 -90.0639 10 -89.6578
11 -89.9073 12 -90.2315 13 -90.0970 14 -90.0786 15 -90.2307
16 -90.0675 17 -90.9908 18 -89.9111 19 -90.2052 20 -90.0630
21 -90.2682 22 -90.0244 23 -89.9897 24 -90.5207 25 -89.9123
26 -90.3621 27 -90.0744 28 -91.0971 29 -90.6448 30 -90.4444
31 -90.2238 32 -75.4602 33 -76.1012 34 -75.9829 35 -75.9983
36 -76.4550 37 -75.9391 38 -75.9770 39 -75.6430 40 -75.9762
41 -76.1354 42 -75.9973 43 -75.7146 44 -75.9712 45 -76.2306
46 -75.9418 47 -76.5028 48 -75.4425 49 -75.9347 50 -75.9382
51 -75.9535 52 -76.4423 53 -76.0477 54 -75.9954 55 -76.0973
56 -75.9837 57 -76.1207 58 -75.9935 59 -76.1760 60 -75.9339
61 -75.8957 62 -76.3777 63 -75.4485 64 -76.2818 65 -75.9400
66 -76.7236 67 -76.4869 68 -76.2178 69 -75.9355 70 -76.4061
71 -75.9932 72 -76.2047 73 -75.9874 74 -76.3519 75 -76.0183
76 -76.5470 77 -76.0692 78 -76.1812 79 -75.4463 80 -75.9021
81 -75.9193 82 -76.4458 83 -76.4921 84 -76.0086 85 -75.9677
86 -76.7378 87 -76.0030 88 -76.3418 89 -75.9995 90 -76.2423
91 -75.9488 92 -75.9311 93 -75.9682 94 -75.8207 95 -76.2388
96 -76.2690 97 -76.1310 98 -76.1757 99 -75.7155 100 -75.7873
101 -75.9477 102 -38.9403 103 -40.6858 104 -38.9537 105 -40.6655
106 -38.9221 107 -40.7112 108 -38.9402 109 -40.7183 110 -40.2565
111 -40.2183 112 -40.4245 113 -40.0138 114 -39.8567 115 -40.0918
116 -40.0391 117 -39.7815
E-fermi : -2.2917 XC(G=0): -6.1316 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2223 2.00000
2 -21.6857 2.00000
3 -21.6439 2.00000
4 -21.5306 2.00000
5 -21.4989 2.00000
6 -21.3832 2.00000
7 -21.3751 2.00000
8 -21.3340 2.00000
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99 -8.6342 2.00000
100 -8.5923 2.00000
101 -8.5559 2.00000
102 -8.5002 2.00000
103 -8.4228 2.00000
104 -8.3237 2.00000
105 -8.3019 2.00000
106 -8.2489 2.00000
107 -8.1616 2.00000
108 -8.1176 2.00000
109 -8.0219 2.00000
110 -8.0099 2.00000
111 -8.0022 2.00000
112 -7.9735 2.00000
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114 -7.8826 2.00000
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123 -7.6461 2.00000
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148 -5.5775 2.00000
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150 -5.4867 2.00000
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160 -5.2171 2.00000
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167 -5.0500 2.00000
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171 -4.9120 2.00000
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194 -4.4076 2.00000
195 -4.3992 2.00000
196 -4.3916 2.00000
197 -4.3427 2.00000
198 -4.3411 2.00000
199 -4.3175 2.00000
200 -4.2786 2.00000
201 -4.2453 2.00000
202 -4.2119 2.00000
203 -4.1822 2.00000
204 -4.1599 2.00000
205 -4.1426 2.00000
206 -4.1257 2.00000
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208 -4.0920 2.00000
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210 -4.0501 2.00000
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214 -3.9147 2.00000
215 -3.8929 2.00000
216 -3.8641 2.00000
217 -3.8501 2.00000
218 -3.7996 2.00000
219 -3.7823 2.00000
220 -3.7662 2.00000
221 -3.7517 2.00000
222 -3.7471 2.00000
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224 -3.6846 2.00000
225 -3.6543 2.00000
226 -3.6262 2.00000
227 -3.6164 2.00000
228 -3.5985 2.00000
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230 -3.5656 2.00000
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232 -3.5530 2.00000
233 -3.5374 2.00000
234 -3.5033 2.00000
235 -3.4774 2.00000
236 -3.4327 2.00000
237 -3.4192 2.00000
238 -3.4033 2.00000
239 -3.3897 2.00000
240 -3.3613 2.00000
241 -3.3528 2.00000
242 -3.3229 2.00000
243 -3.2875 2.00000
244 -3.2745 2.00000
245 -3.2467 2.00000
246 -3.2032 2.00000
247 -3.1764 2.00000
248 -3.1708 2.00000
249 -3.1563 2.00000
250 -3.1425 2.00000
251 -3.1158 2.00000
252 -3.1051 2.00000
253 -3.0715 2.00000
254 -3.0529 2.00000
255 -3.0356 2.00000
256 -3.0085 2.00000
257 -2.9876 2.00001
258 -2.9538 2.00003
259 -2.9509 2.00003
260 -2.9404 2.00004
261 -2.9342 2.00005
262 -2.8942 2.00017
263 -2.8759 2.00029
264 -2.8515 2.00055
265 -2.8486 2.00059
266 -2.7785 2.00309
267 -2.7481 2.00580
268 -2.7281 2.00850
269 -2.6953 2.01509
270 -2.6593 2.02603
271 -2.6567 2.02697
272 -2.5951 2.05375
273 -2.5387 2.07088
274 -2.5295 2.07050
275 -2.4928 2.05134
276 -2.4607 2.00131
277 -2.4457 1.96404
278 -2.4345 1.92946
279 -2.3953 1.75952
280 -2.3829 1.68971
281 2.6761 -0.00000
282 3.1225 0.00000
283 3.6529 0.00000
284 4.0328 0.00000
285 4.3808 0.00000
286 4.4017 0.00000
287 4.5037 0.00000
288 4.5851 0.00000
289 4.6542 0.00000
290 4.8187 0.00000
291 4.9640 0.00000
292 5.0464 0.00000
293 5.1136 0.00000
294 5.2783 0.00000
295 5.3014 0.00000
296 5.3630 0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 483.59719 483.59719 483.59719
Ewald 57516.36800 57565.73119-68991.38382 1.18637 286.27048 -172.34455
Hartree 67636.05620 67316.67021-56851.85676 26.27025 289.88775 -61.13569
E(xc) -2611.00257 -2609.10782 -2610.71028 0.82516 -0.11355 -0.41168
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -16.2719916 -25.8480733 -42.5231144 7.8314121 -0.5472562 1.7635406
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.935E+02 -.809E+02 0.481E+02 0.334E-12 0.838E-12 0.654E-12 0.935E+02 0.809E+02 -.481E+02 0.507E-03 -.295E-02 0.666E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.037182 0.046936 0.016629
3.58959 1.21708 7.20073 -0.070978 -0.051545 0.022981
2.96523 0.87551 14.27992 -0.082640 -0.058367 -0.064182
0.92656 3.88259 3.51145 -0.028961 -0.001427 0.085092
0.85831 3.73111 10.84176 -0.050804 0.315683 -0.521235
3.37277 3.62283 5.36114 0.016816 0.008510 0.066222
3.33635 3.42541 12.59454 -0.116323 -0.146223 -0.016615
1.20356 6.15965 8.95365 -0.046831 -0.126464 0.091529
3.64701 6.09212 7.18926 0.020157 0.012048 0.107919
3.09558 5.82623 14.39975 -0.073227 -0.148869 0.300536
1.05408 8.74028 3.43899 0.011835 0.002367 0.094128
0.80825 8.54511 10.86511 0.240441 -0.090768 -0.107084
3.45220 8.50379 5.35799 -0.002538 -0.042237 0.085443
3.31746 8.19309 12.62389 -0.043936 0.267542 -0.056385
6.03615 1.69686 9.06506 0.069628 -0.092619 -0.238978
8.42030 0.97298 7.22532 0.081702 0.000109 -0.010456
7.90849 1.19642 14.45628 0.039740 0.006276 0.031637
5.76205 3.60490 3.48479 0.012817 0.022822 0.080738
5.79472 4.14746 10.80471 -0.151362 0.870919 -0.273431
8.20043 3.39586 5.38124 0.035234 0.000651 0.097353
8.11563 3.44718 12.56214 -0.043917 -0.006662 -0.033766
6.10805 6.62384 9.02796 -0.042238 -0.071296 0.086855
8.48264 5.90085 7.15209 0.003457 0.029709 0.080205
7.91968 6.40382 15.29835 -0.216696 -0.046267 0.137678
5.83325 8.48218 3.46283 0.001292 0.016695 0.087230
5.69748 9.02149 10.85720 0.433311 -0.669205 0.597668
8.29882 8.29484 5.30974 0.011918 -0.014112 0.126169
8.14169 8.33459 12.77752 -0.040666 0.201871 -0.091944
9.39480 3.78621 15.24342 -0.009654 -0.113569 -0.002155
5.28344 2.15693 15.28891 -0.068049 0.186635 0.173948
5.92584 4.82205 16.87589 -0.187712 0.280109 0.120942
0.64439 0.17696 2.42622 -0.010066 -0.009147 -0.033149
0.74100 0.30869 10.27768 -0.118256 -0.002697 -0.061748
2.88448 2.37469 6.29324 -0.003461 0.039951 -0.018574
2.97445 1.84847 12.96158 0.011241 0.089138 -0.088552
1.45151 2.64674 2.52576 0.006772 0.006722 -0.042881
1.46876 2.72366 9.72716 -0.030242 -0.080514 -0.022448
4.02164 4.79926 6.28100 0.011166 -0.107218 -0.057014
3.46170 4.30885 13.96274 -0.073823 0.010286 -0.158739
4.47974 3.03892 4.31776 0.054591 -0.022164 -0.049022
4.31661 3.68215 11.26569 -0.489542 -0.625599 1.361350
2.11706 4.27240 4.55941 -0.069644 0.018312 -0.052598
1.87995 3.96187 12.05321 -0.007890 -0.006308 -0.019834
2.55190 0.71329 8.35220 0.041438 -0.000424 -0.026100
1.47485 0.72005 14.92192 -0.079373 0.026044 0.060883
0.08341 1.43866 7.87971 -0.022938 0.023821 -0.033120
8.72818 2.25678 15.41760 0.052994 0.058733 0.014247
0.44175 5.09899 2.57529 0.005771 -0.002283 -0.019552
0.63773 5.16482 10.10864 -0.229659 0.102404 -0.314997
2.95125 7.26048 6.28911 -0.021892 0.082291 -0.065943
3.65899 6.71532 13.15756 -0.037609 0.021954 -0.254270
1.56248 7.45987 2.50371 0.002776 -0.013671 -0.035042
1.35048 7.61258 9.66019 -0.036915 0.083896 0.041257
4.05657 9.69745 6.29069 0.018460 -0.061482 -0.040509
3.63378 9.20352 13.86339 0.015586 -0.082031 -0.097250
4.59099 7.91576 4.35308 0.060064 0.007434 -0.041697
4.23281 8.50859 11.33557 0.351302 0.190889 -0.398746
2.22236 9.13945 4.50719 -0.066913 0.020254 -0.054356
1.76821 8.44318 12.17546 0.104112 -0.008887 0.099611
2.64685 5.65476 8.40204 0.027840 0.020582 -0.052228
0.22681 6.28753 7.66557 0.004475 0.041626 -0.049539
9.01744 5.27730 15.88581 0.161569 -0.016629 0.075136
5.38392 9.65427 2.45359 0.028475 -0.019377 -0.028927
5.55520 0.81078 10.34841 0.081063 -0.057279 0.259460
7.91224 1.92803 6.01403 -0.025291 0.061999 -0.025890
7.61854 1.95364 13.02775 -0.038316 0.042572 -0.024523
6.28554 2.33641 2.54176 -0.006826 -0.006760 -0.034510
6.36658 3.19261 9.61539 0.057702 -0.040789 0.207200
8.51294 4.36385 6.64820 -0.009187 -0.107845 -0.087770
8.92962 4.18818 13.73247 0.018205 0.017151 -0.013131
9.44878 3.23774 4.36018 0.094405 -0.017486 -0.078211
9.16950 3.21020 11.41731 1.172563 -0.294310 -1.795981
6.92645 3.97821 4.56292 -0.072980 0.021248 -0.051521
6.82865 4.26018 12.05898 -0.005747 -0.008896 -0.013053
7.34095 0.97883 8.43504 -0.110035 0.033614 0.075845
6.49528 1.00292 15.28435 0.064298 -0.044038 0.038789
4.89956 1.84076 7.92183 0.044603 0.016867 0.060584
3.84334 1.44847 15.53609 -0.051283 0.011348 0.071718
5.34721 4.79373 2.48188 0.013917 0.008735 -0.047665
5.67529 5.67096 10.26805 -0.186876 0.024426 -0.302172
7.99725 6.80777 5.89551 -0.020827 0.073524 -0.066408
8.04224 6.99823 13.74941 -0.038480 -0.017754 -0.012935
6.32564 7.19929 2.52386 0.009260 0.000687 -0.031587
6.26555 8.12359 9.63228 -0.015980 0.120107 -0.046714
8.61515 9.23336 6.60173 0.003692 -0.073626 -0.060831
8.61649 9.53737 13.91316 -0.113068 -0.023329 0.055053
9.54610 8.16156 4.28925 0.095207 -0.006035 -0.074154
9.07397 8.10290 11.39116 -0.885476 0.204214 1.930254
7.02883 8.89158 4.49465 -0.087368 0.052205 -0.077080
6.70656 8.84977 12.17178 -0.027205 -0.021161 -0.022322
7.51065 6.08997 8.43386 -0.013670 -0.013231 -0.016319
6.48368 5.65549 15.55321 0.143949 -0.079305 0.063955
5.01577 6.66898 7.83504 -0.027151 0.016612 -0.072626
3.92120 5.99711 15.79594 -0.456675 0.564072 0.502463
5.38565 3.36470 16.35902 0.117935 -0.153105 0.002579
5.28945 2.68538 13.72703 -0.048884 0.097975 -0.038623
8.10003 7.61656 16.38666 0.148098 0.126674 0.061849
1.17798 3.56554 15.75239 -0.056217 -0.000850 -0.021948
1.55193 6.32688 14.60476 -0.031722 0.001084 -0.069521
7.16165 4.39790 17.90193 0.231368 -0.034824 -0.047160
4.91723 5.66555 17.91916 0.393650 -0.291866 0.477764
0.95210 1.12076 2.52247 -0.001369 -0.005007 0.005329
1.89314 2.93082 1.70904 0.006481 -0.012102 0.019473
0.88183 5.99330 2.57623 -0.001275 -0.009109 0.010837
1.99364 7.70856 1.66965 0.000818 -0.009592 0.034788
5.71907 0.84666 2.54068 0.000770 -0.014419 -0.012468
6.66177 2.60193 1.68657 0.001196 -0.006259 0.024231
5.72170 5.71592 2.54705 0.005175 -0.007628 0.008008
6.71525 7.45201 1.67072 0.007272 -0.012509 0.031006
5.97612 2.24669 13.17752 0.018038 -0.012533 -0.019014
0.79389 0.16454 14.49379 -0.001341 -0.000829 -0.012696
7.49859 8.37324 16.29050 -0.000022 0.048876 0.042175
1.43164 2.61661 15.77663 -0.030493 0.096028 -0.007439
1.06473 6.01078 15.38944 0.007715 0.021508 -0.025348
7.88926 5.03688 17.98298 0.052062 -0.038920 -0.012536
5.22037 5.58262 18.85235 -0.071316 -0.038286 -0.571780
3.59873 6.54045 16.55894 0.320596 -0.577001 -0.799745
-----------------------------------------------------------------------------------
total drift: 0.042408 -0.013799 0.067843
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4347451903 eV
energy without entropy= -846.5795284750 energy(sigma->0) = -846.48300629
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.990 0.507 2.129
4 0.627 0.982 0.504 2.113
5 0.623 0.993 0.527 2.143
6 0.619 0.975 0.509 2.103
7 0.606 0.925 0.469 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.993 0.507 2.133
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.627 0.997 0.526 2.150
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 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.937 0.462 2.017
25 0.629 0.983 0.501 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.428 1.912
29 0.622 0.953 0.471 2.046
30 0.624 0.970 0.492 2.085
31 0.615 0.929 0.454 1.997
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.973 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 2.997 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.235 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.000 0.006 4.243
44 1.235 2.992 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.236 2.960 0.006 4.202
48 1.239 2.973 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 2.995 0.006 4.240
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.955 0.006 4.202
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
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 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.953 0.007 4.200
77 1.231 3.005 0.005 4.241
78 1.243 2.976 0.008 4.226
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 2.966 0.004 4.199
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 1.234 2.945 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.957 0.006 4.200
89 1.233 2.993 0.005 4.232
90 1.229 2.978 0.004 4.212
91 1.231 3.009 0.005 4.245
92 1.240 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.241 2.969 0.009 4.220
95 1.228 2.997 0.004 4.230
96 1.246 2.980 0.011 4.237
97 1.244 2.956 0.011 4.211
98 1.246 2.954 0.011 4.211
99 1.243 2.963 0.010 4.216
100 1.245 2.950 0.011 4.206
101 1.249 2.931 0.011 4.191
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.159
116 0.151 0.005 0.000 0.157
117 0.145 0.005 0.000 0.151
--------------------------------------------------
tot 108.12 239.26 16.09 363.47
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): 1095.136
User time (sec): 891.891
System time (sec): 203.245
Elapsed time (sec): 1095.642
Maximum memory used (kb): 948260.
Average memory used (kb): N/A
Minor page faults: 329286
Major page faults: 0
Voluntary context switches: 25233