iterations/neb0_image08_iter40_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 08:58:36
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 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 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 0.351 0.538- 39 1.63 43 1.64 35 1.65 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 0.317 0.597 0.614- 39 1.62 51 1.63 99 1.63 94 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 88 1.63 59 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 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 1.57 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 1.65 82 1.67 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.542 0.222 0.653- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.607 0.496 0.721- 95 1.64 101 1.65 92 1.66 100 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 1.65
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 1.67
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 0.561- 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 0.182 0.866 0.520- 14 1.63 12 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.925 0.541 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 0.201 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 0.917 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 0.104 0.653- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.149 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 0.825 0.718 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 0.883 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 0.581 0.664- 24 1.64 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.674- 117 0.95 10 1.64
95 0.552 0.346 0.698- 30 1.61 31 1.64
96 0.542 0.276 0.586- 110 0.99 30 1.66
97 0.832 0.782 0.700- 112 0.97 24 1.65
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.159 0.649 0.623- 114 0.98 10 1.63
100 0.736 0.451 0.764- 115 0.97 31 1.68
101 0.505 0.580 0.765- 116 0.96 31 1.65
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 0.230 0.562- 96 0.99
111 0.082 0.017 0.619- 45 0.98
112 0.769 0.860 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 0.518 0.768- 100 0.97
116 0.536 0.573 0.804- 101 0.96
117 0.370 0.668 0.706- 94 0.95
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
0.303828810 0.089841990 0.609452130
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341757610 0.351185620 0.537567350
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.317041990 0.597443680 0.614439600
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340269290 0.841239620 0.538905950
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811749790 0.123073800 0.617133900
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832651660 0.353761770 0.536181080
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812584100 0.657209480 0.653198420
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835368760 0.855882470 0.545314630
0.963853880 0.388187120 0.650681100
0.541564840 0.222123960 0.652681150
0.606879420 0.495918940 0.720734130
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305197840 0.189833400 0.553264650
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354865950 0.442371320 0.595684350
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192756250 0.406531530 0.514395260
0.261885800 0.073200270 0.356510000
0.151182490 0.073936790 0.636988850
0.008559350 0.147641230 0.336342060
0.895837750 0.231823590 0.658136840
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.374961760 0.689182760 0.561379740
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373043110 0.944649860 0.591609330
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181577890 0.866483330 0.519826240
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925216350 0.540951440 0.678255380
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781596880 0.200635720 0.556127350
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916507540 0.429888390 0.586119430
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700681420 0.437197160 0.514723010
0.753356380 0.100451130 0.360046030
0.666928350 0.103504700 0.652641060
0.502812360 0.188906410 0.338139770
0.393728910 0.148630860 0.663288800
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.824836010 0.718350150 0.586774350
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.883402390 0.978719230 0.594079450
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688066530 0.908080250 0.519543820
0.770772090 0.624976230 0.359995680
0.665400040 0.580515860 0.664190590
0.514737690 0.684396840 0.334435130
0.401717630 0.616371650 0.674192340
0.552493700 0.345655510 0.698352180
0.542478420 0.276299110 0.585693070
0.832055000 0.782441830 0.699735660
0.120661900 0.366151250 0.672368070
0.159177680 0.649116230 0.623399180
0.735815660 0.451372160 0.764328570
0.504947540 0.580169900 0.765050990
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
0.613249940 0.230391670 0.562492230
0.081584040 0.016901570 0.618667080
0.769435960 0.859664510 0.695457910
0.146835090 0.268972040 0.673427240
0.109184040 0.617095690 0.656932870
0.809578660 0.517913370 0.767594510
0.535558250 0.573137320 0.803785070
0.370011150 0.668440310 0.705973850
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
0.30382881 0.08984199 0.60945213
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34175761 0.35118562 0.53756735
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31704199 0.59744368 0.61443960
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34026929 0.84123962 0.53890595
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81174979 0.12307380 0.61713390
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83265166 0.35376177 0.53618108
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81258410 0.65720948 0.65319842
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83536876 0.85588247 0.54531463
0.96385388 0.38818712 0.65068110
0.54156484 0.22212396 0.65268115
0.60687942 0.49591894 0.72073413
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30519784 0.18983340 0.55326465
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35486595 0.44237132 0.59568435
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19275625 0.40653153 0.51439526
0.26188580 0.07320027 0.35651000
0.15118249 0.07393679 0.63698885
0.00855935 0.14764123 0.33634206
0.89583775 0.23182359 0.65813684
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37496176 0.68918276 0.56137974
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37304311 0.94464986 0.59160933
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18157789 0.86648333 0.51982624
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92521635 0.54095144 0.67825538
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78159688 0.20063572 0.55612735
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91650754 0.42988839 0.58611943
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70068142 0.43719716 0.51472301
0.75335638 0.10045113 0.36004603
0.66692835 0.10350470 0.65264106
0.50281236 0.18890641 0.33813977
0.39372891 0.14863086 0.66328880
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82483601 0.71835015 0.58677435
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88340239 0.97871923 0.59407945
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68806653 0.90808025 0.51954382
0.77077209 0.62497623 0.35999568
0.66540004 0.58051586 0.66419059
0.51473769 0.68439684 0.33443513
0.40171763 0.61637165 0.67419234
0.55249370 0.34565551 0.69835218
0.54247842 0.27629911 0.58569307
0.83205500 0.78244183 0.69973566
0.12066190 0.36615125 0.67236807
0.15917768 0.64911623 0.62339918
0.73581566 0.45137216 0.76432857
0.50494754 0.58016990 0.76505099
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
0.61324994 0.23039167 0.56249223
0.08158404 0.01690157 0.61866708
0.76943596 0.85966451 0.69545791
0.14683509 0.26897204 0.67342724
0.10918404 0.61709569 0.65693287
0.80957866 0.51791337 0.76759451
0.53555825 0.57313732 0.80378507
0.37001115 0.66844031 0.70597385
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96060515 0.87544910 14.27804948
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33019551 3.42206506 12.59395585
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.08935860 5.82168240 14.39489433
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31569285 8.19730805 12.62531615
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.90994971 1.19927049 14.45801553
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11362422 3.44716789 12.56147876
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91807950 6.40405948 15.30292356
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14010052 8.33999267 12.77545665
9.39210064 3.78261952 15.24394859
5.27718110 2.16444695 15.29080512
5.91362727 4.83239285 16.88512856
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97394542 1.84979740 12.96170718
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45792737 4.31060770 13.95550233
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87827858 3.96137332 12.05108754
2.55189904 0.71328685 8.35220220
1.47317056 0.72046374 14.92317094
0.08340505 1.43866339 7.87971415
8.72932970 2.25896324 15.41861928
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65374738 6.71561735 13.15182491
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63505144 9.20497052 13.86003407
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76935307 8.44329084 12.17832281
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.01560418 5.27120394 15.88995000
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61613011 1.95505866 13.02877360
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93074275 4.18897004 13.73141845
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82766397 4.26018903 12.05876597
7.34094564 0.97882796 8.43504318
6.49876326 1.00858292 15.28986591
4.89956454 1.84076451 7.92183033
3.83662049 1.44830666 15.53931775
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.03746603 6.99983373 13.74676170
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.60815558 9.53695337 13.91790325
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70474045 8.84862454 12.17170636
7.51064989 6.08996838 8.43386359
6.48387092 5.65673230 15.56044460
5.01576877 6.66898182 7.83503921
3.91446514 6.00612260 15.79476240
5.38367541 3.36817790 16.36077140
5.28608332 2.69234694 13.72142982
8.10781018 7.62436357 16.39318313
1.17576817 3.56789495 15.75202399
1.55107825 6.32519626 14.60479650
7.17002325 4.39831477 17.90644515
4.92037041 5.65336116 17.92336978
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
5.97570366 2.24501016 13.17788797
0.79498099 0.16469431 14.49393438
7.49763021 8.37684608 16.29296537
1.43080810 2.62094963 15.77683788
1.06392422 6.01317787 15.39041306
7.88879353 5.04671361 17.98295855
5.21865097 5.58483345 18.83081941
3.60550705 6.51349628 16.53932945
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236993E+04 (-0.2386354E+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 = 46073.72276989
-Hartree energ DENC = -76179.26631530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99170294
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00185503
eigenvalues EBANDS = -1930.51352403
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.99269487 eV
energy without entropy = 4236.99454990 energy(sigma->0) = 4236.99331321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665119E+04 (-0.4566412E+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 = 46073.72276989
-Hartree energ DENC = -76179.26631530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99170294
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00966121
eigenvalues EBANDS = -6595.64404640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.12631126 eV
energy without entropy = -428.13597247 energy(sigma->0) = -428.12953166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147539E+03 (-0.5125448E+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 = 46073.72276989
-Hartree energ DENC = -76179.26631530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99170294
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13226239
eigenvalues EBANDS = -7110.52050574
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.88016942 eV
energy without entropy = -943.01243181 energy(sigma->0) = -942.92425688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1227575E+02 (-0.1222961E+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 = 46073.72276989
-Hartree energ DENC = -76179.26631530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99170294
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13921099
eigenvalues EBANDS = -7122.80320712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.15592220 eV
energy without entropy = -955.29513320 energy(sigma->0) = -955.20232587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4043945E+00 (-0.4038735E+00)
number of electron 560.0000524 magnetization
augmentation part 51.8963716 magnetization
Broyden mixing:
rms(total) = 0.81241E+01 rms(broyden)= 0.81185E+01
rms(prec ) = 0.84368E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -76179.26631530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99170294
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13789770
eigenvalues EBANDS = -7123.20628837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.56031674 eV
energy without entropy = -955.69821444 energy(sigma->0) = -955.60628264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1080212E+03 (-0.4713306E+02)
number of electron 560.0000438 magnetization
augmentation part 42.2559298 magnetization
Broyden mixing:
rms(total) = 0.37648E+01 rms(broyden)= 0.37624E+01
rms(prec ) = 0.37987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
1.1324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -77506.30660355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.85881992
PAW double counting = 45882.55142066 -45485.92840604
entropy T*S EENTRO = 0.09111070
eigenvalues EBANDS = -5748.24535795
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.53907538 eV
energy without entropy = -847.63018608 energy(sigma->0) = -847.56944561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6410517E+00 (-0.1475472E+01)
number of electron 560.0000435 magnetization
augmentation part 41.5698863 magnetization
Broyden mixing:
rms(total) = 0.14806E+01 rms(broyden)= 0.14803E+01
rms(prec ) = 0.15094E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
1.2513 1.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -77725.06593713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.00039277
PAW double counting = 65453.82225493 -65056.88241229
entropy T*S EENTRO = 0.12275259
eigenvalues EBANDS = -5540.33501544
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89802368 eV
energy without entropy = -847.02077628 energy(sigma->0) = -846.93894122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3063634E+00 (-0.1481721E+00)
number of electron 560.0000441 magnetization
augmentation part 41.7654225 magnetization
Broyden mixing:
rms(total) = 0.61454E+00 rms(broyden)= 0.61440E+00
rms(prec ) = 0.63678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
1.0720 1.0720 2.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -77826.41094062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.11988611
PAW double counting = 75921.64186633 -75524.71138133
entropy T*S EENTRO = 0.07821168
eigenvalues EBANDS = -5442.74924336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59166031 eV
energy without entropy = -846.66987199 energy(sigma->0) = -846.61773087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3939
total energy-change (2. order) :-0.8981058E-02 (-0.9606138E-01)
number of electron 560.0000437 magnetization
augmentation part 41.7381018 magnetization
Broyden mixing:
rms(total) = 0.20333E+00 rms(broyden)= 0.20291E+00
rms(prec ) = 0.22204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3359
2.4652 1.1062 1.1062 0.6659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -77944.44390419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.90177954
PAW double counting = 82444.32882017 -82047.87185720
entropy T*S EENTRO = 0.05846658
eigenvalues EBANDS = -5329.01388715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60064137 eV
energy without entropy = -846.65910795 energy(sigma->0) = -846.62013023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.7999386E-01 (-0.3181477E-01)
number of electron 560.0000437 magnetization
augmentation part 41.6987803 magnetization
Broyden mixing:
rms(total) = 0.14392E+00 rms(broyden)= 0.14381E+00
rms(prec ) = 0.16191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
2.5179 1.1411 1.1411 0.7410 0.7410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -77977.05672625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04009528
PAW double counting = 83233.55953051 -82837.19527492
entropy T*S EENTRO = 0.07977275
eigenvalues EBANDS = -5297.38798576
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52064750 eV
energy without entropy = -846.60042025 energy(sigma->0) = -846.54723842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.3635501E-01 (-0.1709080E-01)
number of electron 560.0000438 magnetization
augmentation part 41.6856178 magnetization
Broyden mixing:
rms(total) = 0.11413E+00 rms(broyden)= 0.11371E+00
rms(prec ) = 0.12689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
2.5528 1.2049 1.1262 0.7893 0.7893 0.4576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -77994.28697804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32052520
PAW double counting = 83109.44523049 -82713.05207337
entropy T*S EENTRO = 0.10104935
eigenvalues EBANDS = -5280.45198700
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48429249 eV
energy without entropy = -846.58534183 energy(sigma->0) = -846.51797560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.2135052E-01 (-0.6575545E-02)
number of electron 560.0000437 magnetization
augmentation part 41.6810284 magnetization
Broyden mixing:
rms(total) = 0.88730E-01 rms(broyden)= 0.88488E-01
rms(prec ) = 0.11046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0812
2.5529 1.3003 1.0872 0.8764 0.8764 0.4377 0.4377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -78002.50885502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49330935
PAW double counting = 83031.69810931 -82635.27899220
entropy T*S EENTRO = 0.12744172
eigenvalues EBANDS = -5272.43389601
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46294196 eV
energy without entropy = -846.59038369 energy(sigma->0) = -846.50542254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.1630979E-01 (-0.1608773E-02)
number of electron 560.0000437 magnetization
augmentation part 41.6804071 magnetization
Broyden mixing:
rms(total) = 0.62748E-01 rms(broyden)= 0.62553E-01
rms(prec ) = 0.74682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0648
2.5630 1.3820 0.9946 0.9946 1.0790 0.6190 0.6190 0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -78007.28797078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52405256
PAW double counting = 82925.64986469 -82529.21002810
entropy T*S EENTRO = 0.13591589
eigenvalues EBANDS = -5267.69840732
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44663218 eV
energy without entropy = -846.58254807 energy(sigma->0) = -846.49193748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4038
total energy-change (2. order) : 0.2577450E-02 (-0.5310472E-02)
number of electron 560.0000439 magnetization
augmentation part 41.6793080 magnetization
Broyden mixing:
rms(total) = 0.67938E-01 rms(broyden)= 0.67462E-01
rms(prec ) = 0.80390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0571
2.5453 1.9999 1.0151 1.0151 0.8639 0.8639 0.4568 0.4568 0.2970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -78015.75748706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62542991
PAW double counting = 82760.68355123 -82364.20908832
entropy T*S EENTRO = 0.13545887
eigenvalues EBANDS = -5259.36186023
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44405473 eV
energy without entropy = -846.57951360 energy(sigma->0) = -846.48920769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3705
total energy-change (2. order) : 0.3807641E-02 (-0.4442562E-02)
number of electron 560.0000438 magnetization
augmentation part 41.6763974 magnetization
Broyden mixing:
rms(total) = 0.57636E-01 rms(broyden)= 0.57310E-01
rms(prec ) = 0.72797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0057
2.5565 1.9420 0.8854 0.8854 0.9959 0.9959 0.5357 0.5060 0.5060 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -78031.54034594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74008574
PAW double counting = 82495.15810648 -82098.64050296
entropy T*S EENTRO = 0.14131043
eigenvalues EBANDS = -5243.73884172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44024709 eV
energy without entropy = -846.58155752 energy(sigma->0) = -846.48735057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.2727671E-02 (-0.2307194E-02)
number of electron 560.0000437 magnetization
augmentation part 41.6761305 magnetization
Broyden mixing:
rms(total) = 0.40678E-01 rms(broyden)= 0.40342E-01
rms(prec ) = 0.49903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0508
2.5602 2.5602 0.9520 0.9520 1.0814 1.0814 0.8457 0.4528 0.4048 0.4048
0.2631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -78034.44343576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75319165
PAW double counting = 82500.86223065 -82104.34071780
entropy T*S EENTRO = 0.14402974
eigenvalues EBANDS = -5240.85275878
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43751942 eV
energy without entropy = -846.58154916 energy(sigma->0) = -846.48552933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) : 0.1697876E-02 (-0.8592676E-03)
number of electron 560.0000438 magnetization
augmentation part 41.6777636 magnetization
Broyden mixing:
rms(total) = 0.27559E-01 rms(broyden)= 0.27526E-01
rms(prec ) = 0.35313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0134
2.5172 2.5172 0.9529 0.9529 1.0714 1.0714 0.7533 0.7533 0.4353 0.4353
0.4451 0.2561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -78048.97759594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81943865
PAW double counting = 82341.94660736 -81945.38194954
entropy T*S EENTRO = 0.14572030
eigenvalues EBANDS = -5226.42798325
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43582154 eV
energy without entropy = -846.58154184 energy(sigma->0) = -846.48439498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) :-0.1953071E-03 (-0.4949996E-03)
number of electron 560.0000438 magnetization
augmentation part 41.6781241 magnetization
Broyden mixing:
rms(total) = 0.17748E-01 rms(broyden)= 0.17595E-01
rms(prec ) = 0.23520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0160
2.7505 2.5792 0.9522 0.9522 1.1376 1.1376 0.7264 0.7264 0.7120 0.4331
0.4331 0.4107 0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -78052.59498985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83207180
PAW double counting = 82362.26102236 -81965.69510370
entropy T*S EENTRO = 0.14637311
eigenvalues EBANDS = -5222.82533145
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43601685 eV
energy without entropy = -846.58238996 energy(sigma->0) = -846.48480789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) :-0.2739013E-02 (-0.1032605E-02)
number of electron 560.0000439 magnetization
augmentation part 41.6789269 magnetization
Broyden mixing:
rms(total) = 0.37542E-01 rms(broyden)= 0.37319E-01
rms(prec ) = 0.45142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0454
2.8790 2.5972 1.2085 1.2085 1.1285 1.1285 0.8859 0.8859 0.6022 0.6022
0.4446 0.4446 0.3642 0.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -78060.98700495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86719653
PAW double counting = 82335.84629786 -81939.26592282
entropy T*S EENTRO = 0.14554038
eigenvalues EBANDS = -5214.48480374
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43875586 eV
energy without entropy = -846.58429624 energy(sigma->0) = -846.48726932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.2258719E-02 (-0.6495463E-03)
number of electron 560.0000438 magnetization
augmentation part 41.6784384 magnetization
Broyden mixing:
rms(total) = 0.16443E-01 rms(broyden)= 0.16048E-01
rms(prec ) = 0.19526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0962
3.4995 2.5815 2.2032 0.9174 0.9174 1.0116 1.0116 0.8462 0.8462 0.4525
0.4525 0.5798 0.5398 0.2562 0.3277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -78070.26460471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89627647
PAW double counting = 82369.38381884 -81972.80352616
entropy T*S EENTRO = 0.14910984
eigenvalues EBANDS = -5205.24202974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44101458 eV
energy without entropy = -846.59012442 energy(sigma->0) = -846.49071786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3002829E-02 (-0.1289611E-03)
number of electron 560.0000438 magnetization
augmentation part 41.6777245 magnetization
Broyden mixing:
rms(total) = 0.13869E-01 rms(broyden)= 0.13838E-01
rms(prec ) = 0.16897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1288
3.9295 2.5538 2.2990 0.9259 0.9259 1.0856 1.0856 1.0318 1.0318 0.5741
0.5741 0.4641 0.4641 0.5152 0.2563 0.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -78075.91612511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91633155
PAW double counting = 82393.44517872 -81996.86613000
entropy T*S EENTRO = 0.14914628
eigenvalues EBANDS = -5199.61235972
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44401741 eV
energy without entropy = -846.59316369 energy(sigma->0) = -846.49373284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1503104E-02 (-0.1033558E-03)
number of electron 560.0000438 magnetization
augmentation part 41.6775796 magnetization
Broyden mixing:
rms(total) = 0.44008E-02 rms(broyden)= 0.42827E-02
rms(prec ) = 0.54324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
4.7913 2.5961 2.4536 1.3223 1.3223 0.9042 0.9042 1.0454 1.0454 0.6495
0.5852 0.5852 0.4610 0.4610 0.5156 0.2563 0.3429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -78078.23856074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92070796
PAW double counting = 82399.60575795 -82003.02764280
entropy T*S EENTRO = 0.14849653
eigenvalues EBANDS = -5197.29422032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44552051 eV
energy without entropy = -846.59401705 energy(sigma->0) = -846.49501936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1862774E-02 (-0.2635400E-04)
number of electron 560.0000438 magnetization
augmentation part 41.6775897 magnetization
Broyden mixing:
rms(total) = 0.56798E-02 rms(broyden)= 0.56507E-02
rms(prec ) = 0.66115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2435
5.6753 2.7207 2.3132 1.3590 1.3590 0.9191 0.9191 1.0994 1.0994 0.9491
0.6913 0.6913 0.4606 0.4606 0.5330 0.5330 0.2563 0.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -78080.76173974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92258971
PAW double counting = 82409.68431811 -82013.10847496
entropy T*S EENTRO = 0.14842476
eigenvalues EBANDS = -5194.77244204
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44738329 eV
energy without entropy = -846.59580805 energy(sigma->0) = -846.49685821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7821486E-03 (-0.1299467E-04)
number of electron 560.0000438 magnetization
augmentation part 41.6770051 magnetization
Broyden mixing:
rms(total) = 0.29618E-02 rms(broyden)= 0.29403E-02
rms(prec ) = 0.36917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
6.3846 2.7659 2.3904 1.6289 1.6289 0.9226 0.9226 1.0995 1.0995 0.8975
0.8975 0.6778 0.6778 0.4610 0.4610 0.5372 0.5372 0.2563 0.3432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -78082.10498697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92547952
PAW double counting = 82408.59748055 -82012.02355986
entropy T*S EENTRO = 0.14860156
eigenvalues EBANDS = -5193.43112113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44816544 eV
energy without entropy = -846.59676700 energy(sigma->0) = -846.49769929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.4748682E-03 (-0.5395586E-05)
number of electron 560.0000438 magnetization
augmentation part 41.6771747 magnetization
Broyden mixing:
rms(total) = 0.27062E-02 rms(broyden)= 0.27040E-02
rms(prec ) = 0.31749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3094
6.5485 2.9420 2.4441 2.0425 1.2054 1.2054 0.9207 0.9207 1.0789 1.0149
1.0149 0.8219 0.6897 0.6897 0.4610 0.4610 0.5643 0.5643 0.2563 0.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -78082.53061297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92299594
PAW double counting = 82410.17681462 -82013.60306195
entropy T*S EENTRO = 0.14839296
eigenvalues EBANDS = -5193.00310979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44864031 eV
energy without entropy = -846.59703326 energy(sigma->0) = -846.49810463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1696091E-03 (-0.3359721E-05)
number of electron 560.0000438 magnetization
augmentation part 41.6771503 magnetization
Broyden mixing:
rms(total) = 0.80862E-03 rms(broyden)= 0.78097E-03
rms(prec ) = 0.94235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3411
6.9997 3.1920 2.5352 1.8791 1.5373 1.1648 1.1648 1.1556 1.1556 0.9197
0.9197 0.8153 0.8153 0.6485 0.6485 0.4609 0.4609 0.5449 0.5449 0.2563
0.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -78082.65977396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92252073
PAW double counting = 82410.88201201 -82014.30864971
entropy T*S EENTRO = 0.14845311
eigenvalues EBANDS = -5192.87331299
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44880991 eV
energy without entropy = -846.59726303 energy(sigma->0) = -846.49829429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.1403984E-03 (-0.1553716E-05)
number of electron 560.0000438 magnetization
augmentation part 41.6771891 magnetization
Broyden mixing:
rms(total) = 0.10042E-02 rms(broyden)= 0.99626E-03
rms(prec ) = 0.11675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
7.2698 3.3663 2.6221 2.0597 2.0597 0.9187 0.9187 1.0540 1.0540 1.1185
1.1185 0.8653 0.8653 0.8770 0.6671 0.6671 0.4609 0.4609 0.5491 0.5491
0.2563 0.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -78082.76025125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92211494
PAW double counting = 82410.99630165 -82014.42282178
entropy T*S EENTRO = 0.14842526
eigenvalues EBANDS = -5192.77266001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44895031 eV
energy without entropy = -846.59737557 energy(sigma->0) = -846.49842540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4835275E-04 (-0.4810996E-06)
number of electron 560.0000438 magnetization
augmentation part 41.6772003 magnetization
Broyden mixing:
rms(total) = 0.37724E-03 rms(broyden)= 0.37463E-03
rms(prec ) = 0.43086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3900
7.5263 3.5962 2.6544 2.2530 1.9794 1.1547 1.1547 0.9190 0.9190 1.0877
1.0877 1.0491 1.0491 0.7882 0.7882 0.6689 0.6689 0.4609 0.4609 0.5519
0.5519 0.2563 0.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -78082.79252913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92227820
PAW double counting = 82410.19183644 -82013.61800372
entropy T*S EENTRO = 0.14837759
eigenvalues EBANDS = -5192.74089893
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44899867 eV
energy without entropy = -846.59737626 energy(sigma->0) = -846.49845786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2433774E-04 (-0.3407423E-06)
number of electron 560.0000438 magnetization
augmentation part 41.6772231 magnetization
Broyden mixing:
rms(total) = 0.30265E-03 rms(broyden)= 0.30046E-03
rms(prec ) = 0.34474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4054
7.7496 3.7150 2.6192 2.5143 1.7445 1.7445 1.0955 1.0955 0.9187 0.9187
1.0915 1.0915 0.9537 0.9537 0.7732 0.7732 0.6758 0.6758 0.4609 0.4609
0.5520 0.5520 0.2563 0.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -78082.81224453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92213687
PAW double counting = 82409.60350750 -82013.02944298
entropy T*S EENTRO = 0.14834834
eigenvalues EBANDS = -5192.72126908
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44902300 eV
energy without entropy = -846.59737134 energy(sigma->0) = -846.49847245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1077784E-04 (-0.1235172E-06)
number of electron 560.0000438 magnetization
augmentation part 41.6772078 magnetization
Broyden mixing:
rms(total) = 0.22464E-03 rms(broyden)= 0.22331E-03
rms(prec ) = 0.26467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
7.8339 4.0036 2.7433 2.4243 2.4243 1.3412 1.3412 1.0765 1.0765 0.9181
0.9181 1.1217 1.0528 1.0528 0.9276 0.7671 0.7671 0.6753 0.6753 0.4609
0.4609 0.5515 0.5515 0.2563 0.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -78082.83400582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92240647
PAW double counting = 82409.38586732 -82012.81177082
entropy T*S EENTRO = 0.14834437
eigenvalues EBANDS = -5192.69981618
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44903378 eV
energy without entropy = -846.59737815 energy(sigma->0) = -846.49848191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5592388E-05 (-0.8292030E-07)
number of electron 560.0000438 magnetization
augmentation part 41.6772078 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.72276989
-Hartree energ DENC = -78082.83195686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92265375
PAW double counting = 82409.42153398 -82012.84744320
entropy T*S EENTRO = 0.14832235
eigenvalues EBANDS = -5192.70209027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44903937 eV
energy without entropy = -846.59736172 energy(sigma->0) = -846.49848016
--------------------------------------------------------------------------------------------------------
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 -90.0980 2 -90.1102 3 -90.1167 4 -89.9167 5 -89.9683
6 -90.1032 7 -90.2767 8 -90.0423 9 -90.0627 10 -89.6668
11 -89.9163 12 -90.2416 13 -90.1010 14 -90.0407 15 -90.2212
16 -90.0706 17 -90.9754 18 -89.9202 19 -90.1790 20 -90.0717
21 -90.2553 22 -90.0123 23 -89.9955 24 -90.5380 25 -89.9213
26 -90.3419 27 -90.0826 28 -91.0803 29 -90.6139 30 -90.4581
31 -90.2526 32 -75.4706 33 -76.1066 34 -75.9842 35 -76.0274
36 -76.4643 37 -75.9394 38 -75.9778 39 -75.6699 40 -75.9840
41 -76.0908 42 -76.0050 43 -75.7301 44 -75.9715 45 -76.2547
46 -75.9455 47 -76.5187 48 -75.4529 49 -75.9335 50 -75.9381
51 -75.9019 52 -76.4514 53 -76.0555 54 -75.9960 55 -76.1077
56 -75.9913 57 -76.0863 58 -76.0011 59 -76.1721 60 -75.9359
61 -75.9071 62 -76.3535 63 -75.4594 64 -76.2676 65 -75.9462
66 -76.7235 67 -76.4962 68 -76.2019 69 -75.9457 70 -76.3780
71 -76.0039 72 -76.1924 73 -75.9972 74 -76.3346 75 -76.0146
76 -76.5001 77 -76.0632 78 -76.1733 79 -75.4569 80 -75.8766
81 -75.9263 82 -76.3925 83 -76.5017 84 -75.9921 85 -75.9750
86 -76.7370 87 -76.0134 88 -76.3446 89 -76.0095 90 -76.2367
91 -75.9474 92 -75.9391 93 -75.9600 94 -75.8332 95 -76.2384
96 -76.2453 97 -76.1114 98 -76.1667 99 -75.7265 100 -75.7423
101 -76.0907 102 -38.9500 103 -40.6945 104 -38.9633 105 -40.6743
106 -38.9320 107 -40.7199 108 -38.9501 109 -40.7273 110 -40.2030
111 -40.2545 112 -40.3710 113 -40.0289 114 -39.8692 115 -40.0542
116 -40.5004 117 -40.2487
E-fermi : -2.3015 XC(G=0): -6.1301 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2062 2.00000
2 -21.6833 2.00000
3 -21.6261 2.00000
4 -21.5203 2.00000
5 -21.4909 2.00000
6 -21.3863 2.00000
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206 -4.1193 2.00000
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215 -3.8878 2.00000
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219 -3.7901 2.00000
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227 -3.6134 2.00000
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230 -3.5724 2.00000
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235 -3.4735 2.00000
236 -3.4330 2.00000
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239 -3.3846 2.00000
240 -3.3645 2.00000
241 -3.3581 2.00000
242 -3.3174 2.00000
243 -3.2931 2.00000
244 -3.2776 2.00000
245 -3.2440 2.00000
246 -3.2154 2.00000
247 -3.1777 2.00000
248 -3.1675 2.00000
249 -3.1554 2.00000
250 -3.1467 2.00000
251 -3.1250 2.00000
252 -3.1169 2.00000
253 -3.0783 2.00000
254 -3.0550 2.00000
255 -3.0357 2.00000
256 -3.0020 2.00001
257 -2.9928 2.00001
258 -2.9583 2.00004
259 -2.9548 2.00004
260 -2.9405 2.00006
261 -2.9355 2.00007
262 -2.8895 2.00026
263 -2.8785 2.00035
264 -2.8478 2.00077
265 -2.8426 2.00088
266 -2.7889 2.00306
267 -2.7501 2.00676
268 -2.7305 2.00974
269 -2.6913 2.01880
270 -2.6604 2.02929
271 -2.6575 2.03045
272 -2.5975 2.05707
273 -2.5458 2.07091
274 -2.5358 2.06997
275 -2.4963 2.04435
276 -2.4736 2.00787
277 -2.4536 1.95848
278 -2.4422 1.92207
279 -2.4040 1.75345
280 -2.3915 1.68278
281 2.6872 -0.00000
282 3.1166 0.00000
283 3.6641 0.00000
284 4.0630 0.00000
285 4.3737 0.00000
286 4.3953 0.00000
287 4.5154 0.00000
288 4.5996 0.00000
289 4.6690 0.00000
290 4.8399 0.00000
291 4.9667 0.00000
292 5.0643 0.00000
293 5.1075 0.00000
294 5.2874 0.00000
295 5.2997 0.00000
296 5.3810 0.00000
297 5.3987 0.00000
298 5.4434 0.00000
299 5.5402 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 57494.71329 57539.03839-68960.21749 1.42098 294.01637 -177.32413
Hartree 67615.98315 67291.56614-56824.85254 26.45497 288.91636 -61.64458
E(xc) -2611.22412 -2609.33821 -2610.90011 0.83275 -0.13244 -0.39497
Local ************************117896.38263 -4.19529 -585.98787 196.41870
n-local -803.63044 -795.00195 -779.26616 -9.31308 -1.00392 -3.80071
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Kinetic 10562.81945 10463.50488 10425.30448 -7.45964 4.55552 45.08551
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.8956118 -25.0973642 -41.2321982 7.3908040 0.7318920 1.3466260
in kB -11.4486815 -18.0761667 -29.6971459 5.3231647 0.5271391 0.9698961
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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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-----------------------------------------------------------------------------------------------
-.958E+02 -.810E+02 0.501E+02 0.455E-12 -.995E-13 -.739E-12 0.959E+02 0.809E+02 -.499E+02 -.319E-02 -.267E-02 -.905E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.031758 0.052187 0.014498
3.58959 1.21708 7.20073 -0.063150 -0.049237 0.029685
2.96061 0.87545 14.27805 0.056002 -0.065920 0.012886
0.92656 3.88259 3.51145 -0.025304 -0.001993 0.086626
0.85831 3.73111 10.84176 -0.131224 0.306150 -0.584971
3.37277 3.62283 5.36114 0.018244 0.008965 0.077394
3.33020 3.42207 12.59396 0.079840 -0.047932 -0.175628
1.20356 6.15965 8.95365 -0.039042 -0.135900 0.102366
3.64701 6.09212 7.18926 0.032163 0.016700 0.113794
3.08936 5.82168 14.39489 0.119774 0.079700 0.348796
1.05408 8.74028 3.43899 0.015447 0.001840 0.096172
0.80825 8.54511 10.86511 0.281139 -0.094986 -0.044054
3.45220 8.50379 5.35799 -0.002027 -0.043214 0.097739
3.31569 8.19731 12.62532 0.069353 0.090156 -0.171372
6.03615 1.69686 9.06506 0.064479 -0.084939 -0.223101
8.42030 0.97298 7.22532 0.074409 0.002408 0.002062
7.90995 1.19927 14.45802 -0.083498 0.005062 0.053153
5.76205 3.60490 3.48479 0.010905 0.020696 0.083425
5.79472 4.14746 10.80471 -0.204125 0.871519 -0.269377
8.20043 3.39586 5.38124 0.033237 -0.003512 0.100172
8.11362 3.44717 12.56148 0.026852 0.043819 -0.012989
6.10805 6.62384 9.02796 -0.056334 -0.072600 0.114471
8.48264 5.90085 7.15209 -0.009750 0.032854 0.090188
7.91808 6.40406 15.30292 -0.092584 0.098425 0.119472
5.83325 8.48218 3.46283 -0.000922 0.014504 0.090268
5.69748 9.02149 10.85720 0.389441 -0.678542 0.585082
8.29882 8.29484 5.30974 0.010845 -0.014881 0.131233
8.14010 8.33999 12.77546 -0.041293 0.050341 0.006731
9.39210 3.78262 15.24395 0.008030 0.035406 -0.038006
5.27718 2.16445 15.29081 0.014544 0.019254 0.010801
5.91363 4.83239 16.88513 0.422743 -0.231335 -0.173125
0.64439 0.17696 2.42622 -0.010955 -0.008960 -0.033854
0.74100 0.30869 10.27768 -0.115341 -0.006717 -0.056289
2.88448 2.37469 6.29324 -0.005174 0.042336 -0.022961
2.97395 1.84980 12.96171 -0.048248 -0.019181 -0.072682
1.45151 2.64674 2.52576 0.006067 0.007258 -0.042931
1.46876 2.72366 9.72716 -0.030229 -0.085490 -0.027310
4.02164 4.79926 6.28100 0.008944 -0.110783 -0.061679
3.45793 4.31061 13.95550 -0.054958 -0.052744 -0.059774
4.47974 3.03892 4.31776 0.057028 -0.021482 -0.052931
4.31661 3.68215 11.26569 -0.551236 -0.643690 1.393852
2.11706 4.27240 4.55941 -0.072978 0.018848 -0.056553
1.87828 3.96137 12.05109 -0.002289 0.006249 0.026031
2.55190 0.71329 8.35220 0.037248 -0.000693 -0.025886
1.47317 0.72046 14.92317 -0.086458 0.031413 0.059793
0.08341 1.43866 7.87971 -0.022485 0.023192 -0.035899
8.72933 2.25896 15.41862 0.035959 -0.036228 0.018579
0.44175 5.09899 2.57529 0.004636 -0.002086 -0.020260
0.63773 5.16482 10.10864 -0.229248 0.109308 -0.323740
2.95125 7.26048 6.28911 -0.024269 0.084623 -0.070616
3.65375 6.71562 13.15182 -0.070603 -0.035920 -0.138637
1.56248 7.45987 2.50371 0.002126 -0.013168 -0.035249
1.35048 7.61258 9.66019 -0.038194 0.089291 0.047913
4.05657 9.69745 6.29069 0.017046 -0.063429 -0.045161
3.63505 9.20497 13.86003 0.002096 0.053805 0.030209
4.59099 7.91576 4.35308 0.062967 0.008206 -0.046143
4.23281 8.50859 11.33557 0.337044 0.204998 -0.387883
2.22236 9.13945 4.50719 -0.070234 0.020804 -0.058602
1.76935 8.44329 12.17832 -0.071631 0.040633 -0.013479
2.64685 5.65476 8.40204 0.021225 0.021722 -0.054081
0.22681 6.28753 7.66557 0.005459 0.043374 -0.053240
9.01560 5.27120 15.88995 0.091971 0.111890 0.036433
5.38392 9.65427 2.45359 0.028428 -0.018825 -0.029984
5.55520 0.81078 10.34841 0.086228 -0.051233 0.252835
7.91224 1.92803 6.01403 -0.024429 0.065390 -0.030455
7.61613 1.95506 13.02877 -0.019097 0.015740 -0.007059
6.28554 2.33641 2.54176 -0.006921 -0.005995 -0.034699
6.36658 3.19261 9.61539 0.064669 -0.048431 0.197152
8.51294 4.36385 6.64820 -0.006709 -0.108169 -0.089670
8.93074 4.18897 13.73142 -0.003944 -0.021799 -0.007218
9.44878 3.23774 4.36018 0.094089 -0.016446 -0.078740
9.16950 3.21020 11.41731 1.149825 -0.300705 -1.783537
6.92645 3.97821 4.56292 -0.072115 0.021977 -0.052771
6.82766 4.26019 12.05877 0.008947 0.002638 -0.009731
7.34095 0.97883 8.43504 -0.101562 0.031500 0.067336
6.49876 1.00858 15.28987 -0.106162 0.077078 0.012194
4.89956 1.84076 7.92183 0.039495 0.015244 0.053338
3.83662 1.44831 15.53932 0.043835 0.066747 -0.019089
5.34721 4.79373 2.48188 0.013759 0.009309 -0.048640
5.67529 5.67096 10.26805 -0.180354 0.030448 -0.316024
7.99725 6.80777 5.89551 -0.019067 0.074962 -0.069953
8.03747 6.99983 13.74676 -0.030842 -0.044155 0.134492
6.32564 7.19929 2.52386 0.009233 0.001365 -0.031942
6.26555 8.12359 9.63228 -0.010835 0.120341 -0.053752
8.61515 9.23336 6.60173 0.004824 -0.076026 -0.064470
8.60816 9.53695 13.91790 -0.034635 -0.014767 0.021522
9.54610 8.16156 4.28925 0.094979 -0.005341 -0.075396
9.07397 8.10290 11.39116 -0.875234 0.233081 1.923534
7.02883 8.89158 4.49465 -0.086874 0.052709 -0.078833
6.70474 8.84862 12.17171 -0.043548 0.019571 -0.045395
7.51065 6.08997 8.43386 0.000729 -0.015526 -0.029339
6.48387 5.65673 15.56044 0.064513 -0.041954 0.103077
5.01577 6.66898 7.83504 -0.032447 0.015597 -0.082123
3.91447 6.00612 15.79476 0.134943 -0.506481 -1.006013
5.38368 3.36818 16.36077 0.115574 0.003262 0.084918
5.28608 2.69235 13.72143 0.012691 -0.033720 0.121983
8.10781 7.62436 16.39318 0.040699 0.021973 -0.092557
1.17577 3.56789 15.75202 -0.023554 0.026971 -0.020980
1.55108 6.32520 14.60480 -0.129561 0.024570 -0.081527
7.17002 4.39831 17.90645 -0.099059 0.029079 -0.210803
4.92037 5.65336 17.92337 -0.280950 0.043959 -0.477412
0.95210 1.12076 2.52247 -0.001248 -0.003873 0.005322
1.89314 2.93082 1.70904 0.006471 -0.011960 0.018989
0.88183 5.99330 2.57623 -0.000933 -0.007875 0.010737
1.99364 7.70856 1.66965 0.000775 -0.009483 0.034459
5.71907 0.84666 2.54068 0.000803 -0.013188 -0.012451
6.66177 2.60193 1.68657 0.001388 -0.006147 0.023660
5.72170 5.71592 2.54705 0.005216 -0.006503 0.008044
6.71525 7.45201 1.67072 0.007481 -0.012455 0.030582
5.97570 2.24501 13.17789 -0.055983 0.036914 0.030496
0.79498 0.16469 14.49393 -0.054708 -0.036001 -0.026728
7.49763 8.37685 16.29297 0.071425 -0.027889 0.050248
1.43081 2.62095 15.77684 -0.001169 0.039733 0.002109
1.06392 6.01318 15.39041 -0.010202 0.004696 -0.007041
7.88879 5.04671 17.98296 0.097055 -0.010079 -0.010668
5.21865 5.58483 18.83082 0.301033 -0.115499 0.696983
3.60551 6.51350 16.53933 -0.318690 0.443292 0.609632
-----------------------------------------------------------------------------------
total drift: 0.048772 -0.042457 0.074352
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4490393738 eV
energy without entropy= -846.5973617201 energy(sigma->0) = -846.49848016
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.989 0.506 2.127
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.146
6 0.619 0.975 0.509 2.103
7 0.606 0.928 0.473 2.007
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.993 0.507 2.131
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.974 0.508 2.102
14 0.628 1.001 0.529 2.157
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.519 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.929 0.455 2.001
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.598 0.887 0.428 1.913
29 0.623 0.956 0.474 2.053
30 0.622 0.963 0.485 2.071
31 0.614 0.929 0.454 1.998
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 2.976 0.006 4.218
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 1.237 3.001 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.235 2.975 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.238 3.002 0.006 4.246
44 1.235 2.992 0.006 4.232
45 1.239 2.973 0.010 4.221
46 1.230 3.006 0.005 4.241
47 1.237 2.963 0.006 4.205
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 4.239
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 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.005 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 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 2.954 0.006 4.200
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 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
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 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.950 0.006 4.197
77 1.231 3.006 0.005 4.241
78 1.243 2.972 0.007 4.223
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.962 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.946 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.006 4.200
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.213
91 1.231 3.009 0.005 4.245
92 1.239 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.240 2.991 0.010 4.241
95 1.227 2.997 0.004 4.229
96 1.247 2.975 0.010 4.232
97 1.244 2.950 0.011 4.205
98 1.246 2.955 0.011 4.212
99 1.243 2.964 0.010 4.218
100 1.246 2.944 0.011 4.200
101 1.248 2.957 0.012 4.217
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
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 0.159 0.006 0.000 0.165
117 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 108.14 239.29 16.09 363.52
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1089.068
User time (sec): 875.088
System time (sec): 213.980
Elapsed time (sec): 1089.707
Maximum memory used (kb): 950460.
Average memory used (kb): N/A
Minor page faults: 327109
Major page faults: 0
Voluntary context switches: 25620