./iterations/neb0_image08_iter38_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 08:15:09
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 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 1.66 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 0.317 0.598 0.614- 39 1.62 51 1.62 99 1.63 94 1.65
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 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 1.64 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 0.855 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.542 0.222 0.653- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.607 0.495 0.721- 95 1.64 92 1.66 101 1.66 100 1.67
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 1.67
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 0.562- 14 1.61 10 1.62
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 0.541 0.678- 29 1.66 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 0.916 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 0.653- 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 1.65 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 0.884 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 0.581 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 0.96 10 1.65
95 0.552 0.346 0.698- 30 1.62 31 1.64
96 0.543 0.276 0.586- 110 0.98 30 1.65
97 0.832 0.782 0.700- 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 1.63
100 0.736 0.451 0.764- 115 0.97 31 1.67
101 0.505 0.581 0.765- 116 0.96 31 1.66
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.613 0.230 0.563- 96 0.98
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 0.669 0.706- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.303986920 0.089961870 0.609506970
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341992770 0.351478810 0.537622510
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.317129020 0.597665030 0.614221140
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340299470 0.840800260 0.538955080
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811699550 0.123004230 0.617095050
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832733960 0.353751440 0.536209850
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812886410 0.657207540 0.653076090
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835457260 0.855494210 0.545382110
0.963939510 0.388397120 0.650685440
0.541775750 0.221745460 0.652594840
0.607365020 0.495363800 0.720622050
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305229640 0.189724670 0.553319700
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355045680 0.442308950 0.595819160
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192788780 0.406538850 0.514424420
0.261885800 0.073200270 0.356510000
0.151360180 0.073898380 0.636933970
0.008559350 0.147641230 0.336342060
0.895727350 0.231721500 0.658116660
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375135690 0.689191270 0.561563250
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372995490 0.944659140 0.591672100
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181466020 0.866483430 0.519758410
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925037490 0.541078750 0.678171650
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781694780 0.200554690 0.556130350
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916439290 0.429863110 0.586133660
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700688690 0.437213340 0.514733960
0.753356380 0.100451130 0.360046030
0.666820920 0.103408000 0.652574060
0.502812360 0.188906410 0.338139770
0.393934610 0.148597870 0.663229780
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.824968950 0.718367860 0.586784350
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.883726200 0.978760790 0.594005770
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688144000 0.908129370 0.519565700
0.770772090 0.624976230 0.359995680
0.665276750 0.580602440 0.664098310
0.514737690 0.684396840 0.334435130
0.402162590 0.616131520 0.674397420
0.552341980 0.345656550 0.698320850
0.542606030 0.276064570 0.585753720
0.831716770 0.782096510 0.699663140
0.120778200 0.366091370 0.672381700
0.159256560 0.649169440 0.623423210
0.735648510 0.451289930 0.764349420
0.504814040 0.580640200 0.765009170
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
0.613261230 0.230438710 0.562501740
0.081580590 0.016920140 0.618673880
0.769420510 0.859565580 0.695407010
0.146884630 0.268739140 0.673423210
0.109155970 0.617023820 0.656929690
0.809589710 0.517650880 0.767595110
0.535568020 0.573067880 0.803971850
0.369831100 0.669252970 0.706181360
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
0.30398692 0.08996187 0.60950697
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34199277 0.35147881 0.53762251
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31712902 0.59766503 0.61422114
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34029947 0.84080026 0.53895508
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81169955 0.12300423 0.61709505
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83273396 0.35375144 0.53620985
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81288641 0.65720754 0.65307609
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83545726 0.85549421 0.54538211
0.96393951 0.38839712 0.65068544
0.54177575 0.22174546 0.65259484
0.60736502 0.49536380 0.72062205
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30522964 0.18972467 0.55331970
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35504568 0.44230895 0.59581916
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19278878 0.40653885 0.51442442
0.26188580 0.07320027 0.35651000
0.15136018 0.07389838 0.63693397
0.00855935 0.14764123 0.33634206
0.89572735 0.23172150 0.65811666
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37513569 0.68919127 0.56156325
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37299549 0.94465914 0.59167210
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18146602 0.86648343 0.51975841
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92503749 0.54107875 0.67817165
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78169478 0.20055469 0.55613035
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91643929 0.42986311 0.58613366
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70068869 0.43721334 0.51473396
0.75335638 0.10045113 0.36004603
0.66682092 0.10340800 0.65257406
0.50281236 0.18890641 0.33813977
0.39393461 0.14859787 0.66322978
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82496895 0.71836786 0.58678435
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88372620 0.97876079 0.59400577
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68814400 0.90812937 0.51956570
0.77077209 0.62497623 0.35999568
0.66527675 0.58060244 0.66409831
0.51473769 0.68439684 0.33443513
0.40216259 0.61613152 0.67439742
0.55234198 0.34565655 0.69832085
0.54260603 0.27606457 0.58575372
0.83171677 0.78209651 0.69966314
0.12077820 0.36609137 0.67238170
0.15925656 0.64916944 0.62342321
0.73564851 0.45128993 0.76434942
0.50481404 0.58064020 0.76500917
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
0.61326123 0.23043871 0.56250174
0.08158059 0.01692014 0.61867388
0.76942051 0.85956558 0.69540701
0.14688463 0.26873914 0.67342321
0.10915597 0.61702382 0.65692969
0.80958971 0.51765088 0.76759511
0.53556802 0.57306788 0.80397185
0.36983110 0.66925297 0.70618136
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96214582 0.87661725 14.27933425
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33248699 3.42492200 12.59524813
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.09020665 5.82383931 14.38977632
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31598693 8.19302679 12.62646715
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.90946016 1.19859258 14.45710536
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11442618 3.44706723 12.56215278
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92102530 6.40404058 15.30005765
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14096289 8.33620934 12.77703755
9.39293505 3.78466582 15.24405027
5.27923628 2.16075872 15.28878308
5.91835911 4.82698338 16.88250279
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97425529 1.84873790 12.96299687
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45967872 4.30999995 13.95866062
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87859556 3.96144465 12.05177070
2.55189904 0.71328685 8.35220220
1.47490203 0.72008946 14.92188523
0.08340505 1.43866339 7.87971415
8.72825393 2.25796845 15.41814651
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65544221 6.71570028 13.15612412
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63458741 9.20506095 13.86150462
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76826297 8.44329182 12.17673371
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.01386131 5.27244449 15.88798840
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61708408 1.95426908 13.02884388
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93007770 4.18872370 13.73175182
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82773482 4.26034669 12.05902250
7.34094564 0.97882796 8.43504318
6.49771643 1.00764064 15.28829625
4.89956454 1.84076451 7.92183033
3.83862490 1.44798520 15.53793505
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.03876144 7.00000631 13.74699598
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.61131089 9.53735834 13.91617710
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70549534 8.84910318 12.17221896
7.51064989 6.08996838 8.43386359
6.48266954 5.65757597 15.55828270
5.01576877 6.66898182 7.83503921
3.91880097 6.00378269 15.79956695
5.38219700 3.36818803 16.36003741
5.28732679 2.69006151 13.72285071
8.10451436 7.62099866 16.39148415
1.17690143 3.56731146 15.75234331
1.55184688 6.32571476 14.60535947
7.16839449 4.39751349 17.90693362
4.91906955 5.65794391 17.92239003
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
5.97581367 2.24546853 13.17811076
0.79494737 0.16487526 14.49409368
7.49747966 8.37588207 16.29177290
1.43129084 2.61868018 15.77674347
1.06365070 6.01247755 15.39033856
7.88890120 5.04415582 17.98297261
5.21874617 5.58415680 18.83519523
3.60375258 6.52141510 16.54419092
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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) : 0.4236772E+04 (-0.2386297E+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 = 46076.00925529
-Hartree energ DENC = -76182.31243852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96678060
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00071616
eigenvalues EBANDS = -1929.95051057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.77228703 eV
energy without entropy = 4236.77300319 energy(sigma->0) = 4236.77252575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4664828E+04 (-0.4566077E+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 = 46076.00925529
-Hartree energ DENC = -76182.31243852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96678060
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00972057
eigenvalues EBANDS = -6594.78900820
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.05577386 eV
energy without entropy = -428.06549444 energy(sigma->0) = -428.05901405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147842E+03 (-0.5125737E+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 = 46076.00925529
-Hartree energ DENC = -76182.31243852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96678060
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13875185
eigenvalues EBANDS = -7109.70225302
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.83998740 eV
energy without entropy = -942.97873925 energy(sigma->0) = -942.88623802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1228021E+02 (-0.1223400E+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 = 46076.00925529
-Hartree energ DENC = -76182.31243852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96678060
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14608608
eigenvalues EBANDS = -7121.98979241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.12019256 eV
energy without entropy = -955.26627864 energy(sigma->0) = -955.16888792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4043453E+00 (-0.4038145E+00)
number of electron 560.0000539 magnetization
augmentation part 51.8919942 magnetization
Broyden mixing:
rms(total) = 0.81232E+01 rms(broyden)= 0.81176E+01
rms(prec ) = 0.84359E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -76182.31243852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96678060
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14469663
eigenvalues EBANDS = -7122.39274824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.52453784 eV
energy without entropy = -955.66923448 energy(sigma->0) = -955.57277005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1079966E+03 (-0.4712298E+02)
number of electron 560.0000450 magnetization
augmentation part 42.2519860 magnetization
Broyden mixing:
rms(total) = 0.37636E+01 rms(broyden)= 0.37612E+01
rms(prec ) = 0.37975E+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 = 46076.00925529
-Hartree energ DENC = -77509.07073600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.81839041
PAW double counting = 45880.31251215 -45483.68294175
entropy T*S EENTRO = 0.09146202
eigenvalues EBANDS = -5747.72304437
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.52793126 eV
energy without entropy = -847.61939328 energy(sigma->0) = -847.55841860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.6358231E+00 (-0.1475736E+01)
number of electron 560.0000447 magnetization
augmentation part 41.5650389 magnetization
Broyden mixing:
rms(total) = 0.14813E+01 rms(broyden)= 0.14810E+01
rms(prec ) = 0.15101E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
1.2502 1.3235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -77727.38752239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.95458901
PAW double counting = 65445.23689163 -65048.28735727
entropy T*S EENTRO = 0.12266416
eigenvalues EBANDS = -5540.25779951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89210811 eV
energy without entropy = -847.01477227 energy(sigma->0) = -846.93299616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3092307E+00 (-0.1436543E+00)
number of electron 560.0000453 magnetization
augmentation part 41.7607909 magnetization
Broyden mixing:
rms(total) = 0.61089E+00 rms(broyden)= 0.61077E+00
rms(prec ) = 0.63209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
1.0730 1.0730 2.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -77827.75109072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.06731621
PAW double counting = 75920.40592734 -75523.45974115
entropy T*S EENTRO = 0.08248402
eigenvalues EBANDS = -5443.65419937
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58287738 eV
energy without entropy = -846.66536140 energy(sigma->0) = -846.61037206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3867
total energy-change (2. order) : 0.9200906E-02 (-0.8766963E-01)
number of electron 560.0000449 magnetization
augmentation part 41.7343954 magnetization
Broyden mixing:
rms(total) = 0.18708E+00 rms(broyden)= 0.18669E+00
rms(prec ) = 0.20540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3431
2.4640 1.1088 1.1088 0.6908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -77946.55427874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.90613069
PAW double counting = 82547.02174693 -82150.55346559
entropy T*S EENTRO = 0.06297955
eigenvalues EBANDS = -5329.18321559
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57367648 eV
energy without entropy = -846.63665603 energy(sigma->0) = -846.59466966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.7409131E-01 (-0.2547389E-01)
number of electron 560.0000450 magnetization
augmentation part 41.6942689 magnetization
Broyden mixing:
rms(total) = 0.13421E+00 rms(broyden)= 0.13407E+00
rms(prec ) = 0.15299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
2.5044 1.1423 1.1423 0.7504 0.7504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -77978.55957178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99441446
PAW double counting = 83212.91213141 -82816.53046927
entropy T*S EENTRO = 0.09167698
eigenvalues EBANDS = -5298.13419325
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49958517 eV
energy without entropy = -846.59126215 energy(sigma->0) = -846.53014416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.2639982E-01 (-0.1476209E-01)
number of electron 560.0000448 magnetization
augmentation part 41.6807210 magnetization
Broyden mixing:
rms(total) = 0.15069E+00 rms(broyden)= 0.14992E+00
rms(prec ) = 0.16869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1260
2.5529 1.1504 1.1504 0.7301 0.7301 0.4420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -77994.98668445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24507915
PAW double counting = 83058.74174103 -82662.32984865
entropy T*S EENTRO = 0.12482126
eigenvalues EBANDS = -5281.99471996
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47318535 eV
energy without entropy = -846.59800660 energy(sigma->0) = -846.51479243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3759
total energy-change (2. order) : 0.1436081E-01 (-0.5320618E-02)
number of electron 560.0000449 magnetization
augmentation part 41.6796857 magnetization
Broyden mixing:
rms(total) = 0.10947E+00 rms(broyden)= 0.10862E+00
rms(prec ) = 0.13761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0481
2.5553 1.2579 1.1008 0.8421 0.8421 0.3952 0.3434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -77997.75388613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41012756
PAW double counting = 83123.67229888 -82727.25001088
entropy T*S EENTRO = 0.12849891
eigenvalues EBANDS = -5279.39227914
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45882453 eV
energy without entropy = -846.58732345 energy(sigma->0) = -846.50165750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1393690E-01 (-0.7016213E-02)
number of electron 560.0000451 magnetization
augmentation part 41.6796810 magnetization
Broyden mixing:
rms(total) = 0.79723E-01 rms(broyden)= 0.79259E-01
rms(prec ) = 0.91633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9985
2.5582 1.5609 1.0399 0.7680 0.7294 0.7294 0.3958 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -78003.30048933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45219249
PAW double counting = 83003.74943696 -82607.30522242
entropy T*S EENTRO = 0.12932090
eigenvalues EBANDS = -5273.89655251
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44488763 eV
energy without entropy = -846.57420853 energy(sigma->0) = -846.48799460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3678
total energy-change (2. order) : 0.6214726E-02 (-0.4345165E-02)
number of electron 560.0000450 magnetization
augmentation part 41.6728184 magnetization
Broyden mixing:
rms(total) = 0.52195E-01 rms(broyden)= 0.51819E-01
rms(prec ) = 0.62712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
2.5417 1.9320 0.9986 0.9986 0.8003 0.8003 0.5561 0.2801 0.2801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -78017.96112654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59694676
PAW double counting = 82733.14637304 -82336.66359549
entropy T*S EENTRO = 0.13438712
eigenvalues EBANDS = -5259.41808408
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43867291 eV
energy without entropy = -846.57306003 energy(sigma->0) = -846.48346861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) : 0.2341647E-02 (-0.2344048E-02)
number of electron 560.0000450 magnetization
augmentation part 41.6713490 magnetization
Broyden mixing:
rms(total) = 0.51568E-01 rms(broyden)= 0.51325E-01
rms(prec ) = 0.61696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0244
2.4792 2.4792 1.0412 1.0412 0.7390 0.7390 0.7428 0.3713 0.3713 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -78030.86630127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67712425
PAW double counting = 82527.39994081 -82130.87831602
entropy T*S EENTRO = 0.14089522
eigenvalues EBANDS = -5246.63610054
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43633126 eV
energy without entropy = -846.57722648 energy(sigma->0) = -846.48329633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3732
total energy-change (2. order) :-0.8470760E-03 (-0.3782334E-02)
number of electron 560.0000451 magnetization
augmentation part 41.6742757 magnetization
Broyden mixing:
rms(total) = 0.77969E-01 rms(broyden)= 0.77545E-01
rms(prec ) = 0.94587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0051
2.5316 2.5316 1.0545 1.0545 0.8856 0.8856 0.6068 0.6068 0.3195 0.3195
0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -78041.05446337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73115412
PAW double counting = 82360.83478802 -81964.27288999
entropy T*S EENTRO = 0.13928478
eigenvalues EBANDS = -5236.54147817
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43717834 eV
energy without entropy = -846.57646311 energy(sigma->0) = -846.48360659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.5593029E-02 (-0.6919586E-03)
number of electron 560.0000450 magnetization
augmentation part 41.6745151 magnetization
Broyden mixing:
rms(total) = 0.25748E-01 rms(broyden)= 0.25343E-01
rms(prec ) = 0.34133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0251
2.7103 2.5635 1.0964 1.0964 0.9255 0.9255 0.8082 0.8082 0.5229 0.3034
0.3034 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -78048.74063599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76189335
PAW double counting = 82342.15092090 -81945.57876657
entropy T*S EENTRO = 0.14293519
eigenvalues EBANDS = -5228.89435846
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43158531 eV
energy without entropy = -846.57452050 energy(sigma->0) = -846.47923037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1851899E-02 (-0.3153661E-03)
number of electron 560.0000450 magnetization
augmentation part 41.6754876 magnetization
Broyden mixing:
rms(total) = 0.14917E-01 rms(broyden)= 0.14844E-01
rms(prec ) = 0.20505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0510
2.8617 2.5545 1.1671 1.1671 1.0555 1.0555 0.8274 0.8274 0.7087 0.5883
0.3050 0.3050 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -78058.91733112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80155239
PAW double counting = 82330.11932829 -81933.53422257
entropy T*S EENTRO = 0.14395244
eigenvalues EBANDS = -5218.77314291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43343721 eV
energy without entropy = -846.57738965 energy(sigma->0) = -846.48142135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2931229E-02 (-0.2273945E-03)
number of electron 560.0000450 magnetization
augmentation part 41.6756613 magnetization
Broyden mixing:
rms(total) = 0.16122E-01 rms(broyden)= 0.16074E-01
rms(prec ) = 0.19878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0967
3.1765 2.5507 1.7685 1.0946 1.0946 1.0687 0.8350 0.8350 0.8886 0.5958
0.5958 0.3051 0.3051 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -78067.23799982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82997080
PAW double counting = 82351.79126364 -81955.20295207
entropy T*S EENTRO = 0.14523183
eigenvalues EBANDS = -5210.48830909
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43636843 eV
energy without entropy = -846.58160026 energy(sigma->0) = -846.48477904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.3169274E-02 (-0.9530789E-04)
number of electron 560.0000450 magnetization
augmentation part 41.6748130 magnetization
Broyden mixing:
rms(total) = 0.93364E-02 rms(broyden)= 0.92966E-02
rms(prec ) = 0.11315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1451
3.7023 2.5942 2.1271 1.1555 1.1555 1.0055 1.0055 0.8415 0.8415 0.6608
0.6608 0.5764 0.3050 0.3050 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -78074.31648293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85409828
PAW double counting = 82376.72147160 -81980.13369535
entropy T*S EENTRO = 0.14615213
eigenvalues EBANDS = -5203.43750772
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43953771 eV
energy without entropy = -846.58568984 energy(sigma->0) = -846.48825509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2236994E-02 (-0.6295088E-04)
number of electron 560.0000450 magnetization
augmentation part 41.6740017 magnetization
Broyden mixing:
rms(total) = 0.65430E-02 rms(broyden)= 0.65009E-02
rms(prec ) = 0.80957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
4.0599 2.6046 2.3594 1.3093 1.3093 1.0394 1.0394 0.8398 0.8398 0.7659
0.7659 0.5605 0.5188 0.3050 0.3050 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -78078.24452751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86453968
PAW double counting = 82386.65615443 -81990.06917913
entropy T*S EENTRO = 0.14663760
eigenvalues EBANDS = -5199.52182606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44177470 eV
energy without entropy = -846.58841231 energy(sigma->0) = -846.49065390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1597673E-02 (-0.1972215E-04)
number of electron 560.0000450 magnetization
augmentation part 41.6741539 magnetization
Broyden mixing:
rms(total) = 0.52964E-02 rms(broyden)= 0.52909E-02
rms(prec ) = 0.64321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
4.7225 2.6344 2.4358 1.5595 1.5595 0.8643 0.8643 1.0410 1.0410 0.7494
0.7494 0.7343 0.5562 0.5562 0.3050 0.3050 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -78080.43275537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86605992
PAW double counting = 82397.10876245 -82000.52256216
entropy T*S EENTRO = 0.14647414
eigenvalues EBANDS = -5197.33577764
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44337238 eV
energy without entropy = -846.58984652 energy(sigma->0) = -846.49219709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.1221640E-02 (-0.1239342E-04)
number of electron 560.0000450 magnetization
augmentation part 41.6741197 magnetization
Broyden mixing:
rms(total) = 0.34454E-02 rms(broyden)= 0.34365E-02
rms(prec ) = 0.41433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
5.4383 2.6438 2.2861 1.6729 1.6729 0.8580 0.8580 0.9182 0.9182 0.9769
0.9769 0.9171 0.6855 0.6076 0.5211 0.3050 0.3050 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -78082.30113949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86865435
PAW double counting = 82400.72353246 -82004.13798920
entropy T*S EENTRO = 0.14636646
eigenvalues EBANDS = -5195.47044488
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44459402 eV
energy without entropy = -846.59096047 energy(sigma->0) = -846.49338283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2850
total energy-change (2. order) :-0.5457524E-03 (-0.6762975E-05)
number of electron 560.0000450 magnetization
augmentation part 41.6737170 magnetization
Broyden mixing:
rms(total) = 0.30659E-02 rms(broyden)= 0.30530E-02
rms(prec ) = 0.36642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
5.9893 2.7150 2.4254 1.7933 1.7933 1.0330 1.0330 1.0374 1.0374 0.8609
0.8609 0.7576 0.7576 0.6147 0.6147 0.5177 0.3050 0.3050 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -78083.24965012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87150567
PAW double counting = 82399.91707677 -82003.33220506
entropy T*S EENTRO = 0.14646196
eigenvalues EBANDS = -5194.52475527
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44513977 eV
energy without entropy = -846.59160173 energy(sigma->0) = -846.49396042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3166481E-03 (-0.3501749E-05)
number of electron 560.0000450 magnetization
augmentation part 41.6737228 magnetization
Broyden mixing:
rms(total) = 0.12313E-02 rms(broyden)= 0.12127E-02
rms(prec ) = 0.14669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
6.7419 2.9036 2.4588 1.9252 1.9252 1.5083 1.0292 1.0292 0.8632 0.8632
0.8795 0.8795 0.8038 0.8038 0.6040 0.6040 0.5194 0.3050 0.3050 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -78083.73475627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87110828
PAW double counting = 82402.03836592 -82005.45393360
entropy T*S EENTRO = 0.14653925
eigenvalues EBANDS = -5194.03920629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44545642 eV
energy without entropy = -846.59199567 energy(sigma->0) = -846.49430283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.2582764E-03 (-0.2755467E-05)
number of electron 560.0000450 magnetization
augmentation part 41.6736945 magnetization
Broyden mixing:
rms(total) = 0.14708E-02 rms(broyden)= 0.14581E-02
rms(prec ) = 0.16974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3886
7.3232 3.0820 2.5601 1.9072 1.7066 1.7066 1.0249 1.0249 0.8656 0.8656
1.0034 1.0034 0.8822 0.8185 0.8185 0.6001 0.6001 0.5179 0.3050 0.3050
0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -78084.09837886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87090257
PAW double counting = 82402.34058233 -82005.75654933
entropy T*S EENTRO = 0.14653924
eigenvalues EBANDS = -5193.67523693
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44571469 eV
energy without entropy = -846.59225393 energy(sigma->0) = -846.49456111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9075920E-04 (-0.8555734E-06)
number of electron 560.0000450 magnetization
augmentation part 41.6737248 magnetization
Broyden mixing:
rms(total) = 0.71599E-03 rms(broyden)= 0.71369E-03
rms(prec ) = 0.82340E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4055
7.5231 3.2995 2.5511 1.9587 1.9587 1.5052 1.2373 1.2373 0.8676 0.8676
1.0181 1.0181 0.9061 0.9061 0.7538 0.7538 0.3050 0.3050 0.2402 0.5955
0.5955 0.5170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -78084.18308906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87060067
PAW double counting = 82402.22780150 -82005.64367681
entropy T*S EENTRO = 0.14642529
eigenvalues EBANDS = -5193.59029332
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44580545 eV
energy without entropy = -846.59223074 energy(sigma->0) = -846.49461388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4091387E-04 (-0.5954651E-06)
number of electron 560.0000450 magnetization
augmentation part 41.6737927 magnetization
Broyden mixing:
rms(total) = 0.31646E-03 rms(broyden)= 0.31178E-03
rms(prec ) = 0.35627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
7.7790 3.7015 2.5919 2.2770 1.5845 1.5845 1.0610 1.0610 1.2512 1.2512
1.1181 0.8610 0.8610 0.8010 0.8010 0.8187 0.8187 0.2402 0.3050 0.3050
0.5972 0.5972 0.5170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -78084.17445095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87016990
PAW double counting = 82401.80931723 -82005.22498922
entropy T*S EENTRO = 0.14636384
eigenvalues EBANDS = -5193.59868344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44584637 eV
energy without entropy = -846.59221021 energy(sigma->0) = -846.49463431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1739211E-04 (-0.1809516E-06)
number of electron 560.0000450 magnetization
augmentation part 41.6737937 magnetization
Broyden mixing:
rms(total) = 0.26766E-03 rms(broyden)= 0.26755E-03
rms(prec ) = 0.30053E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4437
7.7933 3.8312 2.6823 2.2033 2.2033 1.5819 1.5819 1.1851 1.1851 1.0829
1.0829 0.8626 0.8626 0.8441 0.8441 0.2402 0.3050 0.3050 0.7526 0.7526
0.7574 0.5963 0.5963 0.5169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -78084.18621047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87011321
PAW double counting = 82401.45765985 -82004.87330524
entropy T*S EENTRO = 0.14634124
eigenvalues EBANDS = -5193.58688863
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44586376 eV
energy without entropy = -846.59220500 energy(sigma->0) = -846.49464417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5550733E-05 (-0.8865046E-07)
number of electron 560.0000450 magnetization
augmentation part 41.6737937 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46076.00925529
-Hartree energ DENC = -78084.17222817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87015393
PAW double counting = 82401.31463287 -82004.73021714
entropy T*S EENTRO = 0.14631959
eigenvalues EBANDS = -5193.60095667
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44586931 eV
energy without entropy = -846.59218890 energy(sigma->0) = -846.49464250
--------------------------------------------------------------------------------------------------------
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 -90.0955 2 -90.1099 3 -90.0987 4 -89.9134 5 -89.9722
6 -90.1017 7 -90.2913 8 -90.0410 9 -90.0638 10 -89.6920
11 -89.9130 12 -90.2376 13 -90.0997 14 -90.0794 15 -90.2250
16 -90.0684 17 -90.9810 18 -89.9169 19 -90.1918 20 -90.0683
21 -90.2666 22 -90.0187 23 -89.9934 24 -90.5431 25 -89.9180
26 -90.3490 27 -90.0794 28 -91.0888 29 -90.6373 30 -90.4590
31 -90.2333 32 -75.4670 33 -76.1033 34 -75.9835 35 -76.0073
36 -76.4607 37 -75.9366 38 -75.9779 39 -75.6913 40 -75.9814
41 -76.1112 42 -76.0023 43 -75.7309 44 -75.9698 45 -76.2468
46 -75.9415 47 -76.5149 48 -75.4493 49 -75.9339 50 -75.9386
51 -75.9942 52 -76.4478 53 -76.0526 54 -75.9958 55 -76.0954
56 -75.9889 57 -76.0969 58 -75.9986 59 -76.1808 60 -75.9358
61 -75.9022 62 -76.3855 63 -75.4556 64 -76.2729 65 -75.9434
66 -76.7294 67 -76.4926 68 -76.2097 69 -75.9416 70 -76.3989
71 -76.0001 72 -76.1980 73 -75.9937 74 -76.3441 75 -76.0154
76 -76.5230 77 -76.0654 78 -76.1805 79 -75.4532 80 -75.8907
81 -75.9235 82 -76.4384 83 -76.4979 84 -75.9992 85 -75.9714
86 -76.7353 87 -76.0098 88 -76.3437 89 -76.0060 90 -76.2342
91 -75.9487 92 -75.9186 93 -75.9644 94 -75.7972 95 -76.2317
96 -76.2607 97 -76.1175 98 -76.1765 99 -75.7444 100 -75.7623
101 -76.0205 102 -38.9464 103 -40.6909 104 -38.9598 105 -40.6706
106 -38.9284 107 -40.7163 108 -38.9465 109 -40.7235 110 -40.2337
111 -40.2456 112 -40.3803 113 -40.0189 114 -39.8857 115 -40.0718
116 -40.3568 117 -40.1107
E-fermi : -2.2981 XC(G=0): -6.1308 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2188 2.00000
2 -21.6865 2.00000
3 -21.6379 2.00000
4 -21.5297 2.00000
5 -21.4975 2.00000
6 -21.3888 2.00000
7 -21.3729 2.00000
8 -21.3392 2.00000
9 -21.3070 2.00000
10 -21.2745 2.00000
11 -21.2654 2.00000
12 -21.2476 2.00000
13 -21.1875 2.00000
14 -21.1004 2.00000
15 -21.0578 2.00000
16 -20.9714 2.00000
17 -20.9227 2.00000
18 -20.9125 2.00000
19 -20.8452 2.00000
20 -20.8160 2.00000
21 -20.7673 2.00000
22 -20.7600 2.00000
23 -20.7412 2.00000
24 -20.6928 2.00000
25 -20.5911 2.00000
26 -20.5250 2.00000
27 -20.4498 2.00000
28 -20.4071 2.00000
29 -20.3498 2.00000
30 -20.3252 2.00000
31 -20.3013 2.00000
32 -20.2724 2.00000
33 -20.2546 2.00000
34 -20.1940 2.00000
35 -20.1865 2.00000
36 -20.1149 2.00000
37 -20.1091 2.00000
38 -20.0838 2.00000
39 -20.0476 2.00000
40 -20.0301 2.00000
41 -20.0019 2.00000
42 -19.9626 2.00000
43 -19.9343 2.00000
44 -19.9017 2.00000
45 -19.8753 2.00000
46 -19.8593 2.00000
47 -19.8302 2.00000
48 -19.8020 2.00000
49 -19.7831 2.00000
50 -19.7441 2.00000
51 -19.7288 2.00000
52 -19.7209 2.00000
53 -19.7020 2.00000
54 -19.6804 2.00000
55 -19.6668 2.00000
56 -19.6618 2.00000
57 -19.6564 2.00000
58 -19.6520 2.00000
59 -19.6311 2.00000
60 -19.6308 2.00000
61 -19.6240 2.00000
62 -19.6134 2.00000
63 -19.6099 2.00000
64 -19.5978 2.00000
65 -19.5839 2.00000
66 -19.5745 2.00000
67 -19.5595 2.00000
68 -19.5445 2.00000
69 -19.5381 2.00000
70 -19.4391 2.00000
71 -11.5338 2.00000
72 -11.1075 2.00000
73 -11.0227 2.00000
74 -10.7617 2.00000
75 -10.7601 2.00000
76 -10.7262 2.00000
77 -10.7050 2.00000
78 -10.6701 2.00000
79 -10.6193 2.00000
80 -10.5153 2.00000
81 -10.3408 2.00000
82 -9.9592 2.00000
83 -9.9435 2.00000
84 -9.9071 2.00000
85 -9.7805 2.00000
86 -9.7738 2.00000
87 -9.7437 2.00000
88 -9.7046 2.00000
89 -9.6805 2.00000
90 -9.5938 2.00000
91 -9.5529 2.00000
92 -9.2698 2.00000
93 -9.0225 2.00000
94 -8.8943 2.00000
95 -8.8716 2.00000
96 -8.7894 2.00000
97 -8.7439 2.00000
98 -8.7229 2.00000
99 -8.6312 2.00000
100 -8.6167 2.00000
101 -8.5596 2.00000
102 -8.5052 2.00000
103 -8.4362 2.00000
104 -8.3228 2.00000
105 -8.2878 2.00000
106 -8.2557 2.00000
107 -8.1967 2.00000
108 -8.1258 2.00000
109 -8.0205 2.00000
110 -8.0107 2.00000
111 -8.0060 2.00000
112 -7.9794 2.00000
113 -7.9036 2.00000
114 -7.8814 2.00000
115 -7.8711 2.00000
116 -7.8289 2.00000
117 -7.8121 2.00000
118 -7.7948 2.00000
119 -7.7546 2.00000
120 -7.7178 2.00000
121 -7.6909 2.00000
122 -7.6555 2.00000
123 -7.6464 2.00000
124 -7.6021 2.00000
125 -7.5720 2.00000
126 -7.5343 2.00000
127 -7.5155 2.00000
128 -7.4711 2.00000
129 -7.4657 2.00000
130 -7.4410 2.00000
131 -7.4258 2.00000
132 -7.3953 2.00000
133 -7.3451 2.00000
134 -7.3312 2.00000
135 -7.3241 2.00000
136 -7.2490 2.00000
137 -7.2095 2.00000
138 -7.1772 2.00000
139 -6.9985 2.00000
140 -6.9187 2.00000
141 -6.7473 2.00000
142 -6.3709 2.00000
143 -6.0632 2.00000
144 -5.8215 2.00000
145 -5.7306 2.00000
146 -5.6731 2.00000
147 -5.6529 2.00000
148 -5.5732 2.00000
149 -5.5086 2.00000
150 -5.4826 2.00000
151 -5.4353 2.00000
152 -5.4087 2.00000
153 -5.3793 2.00000
154 -5.3443 2.00000
155 -5.3263 2.00000
156 -5.2880 2.00000
157 -5.2756 2.00000
158 -5.2658 2.00000
159 -5.2390 2.00000
160 -5.2170 2.00000
161 -5.2112 2.00000
162 -5.1536 2.00000
163 -5.1309 2.00000
164 -5.1243 2.00000
165 -5.1009 2.00000
166 -5.0998 2.00000
167 -5.0501 2.00000
168 -4.9949 2.00000
169 -4.9549 2.00000
170 -4.9302 2.00000
171 -4.9135 2.00000
172 -4.9009 2.00000
173 -4.8834 2.00000
174 -4.8448 2.00000
175 -4.8217 2.00000
176 -4.8172 2.00000
177 -4.7893 2.00000
178 -4.7552 2.00000
179 -4.7062 2.00000
180 -4.6947 2.00000
181 -4.6692 2.00000
182 -4.6481 2.00000
183 -4.6394 2.00000
184 -4.6227 2.00000
185 -4.5806 2.00000
186 -4.5581 2.00000
187 -4.5457 2.00000
188 -4.5393 2.00000
189 -4.5315 2.00000
190 -4.5106 2.00000
191 -4.5094 2.00000
192 -4.4608 2.00000
193 -4.4301 2.00000
194 -4.4089 2.00000
195 -4.3997 2.00000
196 -4.3915 2.00000
197 -4.3464 2.00000
198 -4.3427 2.00000
199 -4.3219 2.00000
200 -4.2789 2.00000
201 -4.2474 2.00000
202 -4.2107 2.00000
203 -4.1885 2.00000
204 -4.1603 2.00000
205 -4.1436 2.00000
206 -4.1223 2.00000
207 -4.1077 2.00000
208 -4.0955 2.00000
209 -4.0729 2.00000
210 -4.0532 2.00000
211 -4.0398 2.00000
212 -4.0263 2.00000
213 -3.9809 2.00000
214 -3.9204 2.00000
215 -3.8948 2.00000
216 -3.8670 2.00000
217 -3.8554 2.00000
218 -3.8030 2.00000
219 -3.7882 2.00000
220 -3.7671 2.00000
221 -3.7551 2.00000
222 -3.7511 2.00000
223 -3.7258 2.00000
224 -3.6871 2.00000
225 -3.6567 2.00000
226 -3.6280 2.00000
227 -3.6173 2.00000
228 -3.6001 2.00000
229 -3.5872 2.00000
230 -3.5710 2.00000
231 -3.5585 2.00000
232 -3.5539 2.00000
233 -3.5389 2.00000
234 -3.5038 2.00000
235 -3.4770 2.00000
236 -3.4372 2.00000
237 -3.4192 2.00000
238 -3.4046 2.00000
239 -3.3897 2.00000
240 -3.3635 2.00000
241 -3.3565 2.00000
242 -3.3235 2.00000
243 -3.2909 2.00000
244 -3.2766 2.00000
245 -3.2499 2.00000
246 -3.2177 2.00000
247 -3.1817 2.00000
248 -3.1737 2.00000
249 -3.1572 2.00000
250 -3.1469 2.00000
251 -3.1204 2.00000
252 -3.1172 2.00000
253 -3.0764 2.00000
254 -3.0558 2.00000
255 -3.0389 2.00000
256 -3.0066 2.00001
257 -2.9922 2.00001
258 -2.9576 2.00003
259 -2.9536 2.00004
260 -2.9421 2.00005
261 -2.9365 2.00006
262 -2.8925 2.00022
263 -2.8782 2.00032
264 -2.8493 2.00068
265 -2.8450 2.00076
266 -2.7824 2.00326
267 -2.7498 2.00637
268 -2.7296 2.00931
269 -2.6946 2.01693
270 -2.6618 2.02749
271 -2.6580 2.02893
272 -2.6002 2.05440
273 -2.5437 2.07091
274 -2.5350 2.07038
275 -2.4953 2.04715
276 -2.4639 1.99400
277 -2.4511 1.96086
278 -2.4425 1.93465
279 -2.4030 1.76641
280 -2.3885 1.68513
281 2.6810 -0.00000
282 3.1196 0.00000
283 3.6639 0.00000
284 4.0586 0.00000
285 4.3777 0.00000
286 4.3992 0.00000
287 4.5088 0.00000
288 4.5971 0.00000
289 4.6607 0.00000
290 4.8328 0.00000
291 4.9642 0.00000
292 5.0651 0.00000
293 5.1113 0.00000
294 5.2868 0.00000
295 5.3005 0.00000
296 5.3774 0.00000
297 5.3969 0.00000
298 5.4437 0.00000
299 5.5317 0.00000
300 5.5519 0.00000
301 5.5828 0.00000
302 5.7081 0.00000
303 5.7758 0.00000
304 5.8253 0.00000
305 5.8674 0.00000
306 5.9423 0.00000
307 6.0067 0.00000
308 6.1072 0.00000
309 6.1504 0.00000
310 6.2195 0.00000
311 6.2433 0.00000
312 6.2837 0.00000
313 6.3305 0.00000
314 6.3790 0.00000
315 6.4172 0.00000
316 6.4436 0.00000
317 6.4739 0.00000
318 6.4990 0.00000
319 6.5528 0.00000
320 6.5598 0.00000
321 6.5995 0.00000
322 6.6196 0.00000
323 6.6424 0.00000
324 6.7009 0.00000
325 6.7075 0.00000
326 6.7546 0.00000
327 6.7952 0.00000
328 6.8121 0.00000
329 6.8656 0.00000
330 6.8793 0.00000
331 6.9183 0.00000
332 6.9334 0.00000
333 6.9590 0.00000
334 6.9991 0.00000
335 7.0250 0.00000
336 7.0612 0.00000
337 7.1019 0.00000
338 7.1154 0.00000
339 7.1392 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2002 2.00000
2 -21.7371 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57495.97167 57546.44548-68966.59649 0.00295 288.21136 -177.09901
Hartree 67617.12913 67295.14018-56828.10496 26.11633 288.79719 -61.43871
E(xc) -2611.15741 -2609.28145 -2610.84949 0.83023 -0.11938 -0.39579
Local ************************117905.41654 -2.49159 -581.05136 195.89737
n-local -803.66362 -794.77646 -779.03569 -9.36856 -1.38815 -3.74294
augment 337.24848 331.01935 328.72384 -0.34127 0.42783 3.00404
Kinetic 10562.51948 10462.96747 10425.30149 -7.26109 5.23455 45.07212
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2455812 -25.1175777 -41.5475649 7.4869950 0.1120366 1.2970733
in kB -11.7007440 -18.0907252 -29.9242862 5.3924456 0.0806934 0.9342062
external PRESSURE = -19.9052518 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.170E+02 0.215E+03 -.898E+03 -.232E+02 -.239E+03 0.914E+03 0.617E+01 0.232E+02 -.153E+02 0.230E-04 0.238E-03 -.380E-04
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0.775E+02 0.124E+03 -.993E+03 -.896E+02 -.128E+03 0.102E+04 0.121E+02 0.336E+01 -.293E+02 0.134E-03 0.432E-03 0.148E-03
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0.624E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.441E-03 0.185E-03 0.624E-03
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0.443E+01 0.491E+02 0.702E+03 -.449E+01 -.641E+02 -.706E+03 0.160E+00 0.151E+02 0.361E+01 0.529E-03 0.524E-03 0.316E-03
0.469E+02 0.628E+02 -.180E+03 -.609E+02 -.760E+02 0.165E+03 0.131E+02 0.134E+02 0.176E+02 -.552E-03 0.176E-03 0.585E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.237E-03 0.337E-03 0.952E-03
0.267E+02 0.159E+02 -.389E+03 -.368E+02 -.927E+01 0.401E+03 0.101E+02 -.664E+01 -.121E+02 -.250E-03 0.981E-04 0.179E-03
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0.671E+02 -.112E+03 -.646E+03 -.858E+02 0.113E+03 0.627E+03 0.189E+02 -.111E+01 0.195E+02 -.788E-03 0.131E-03 -.919E-04
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0.409E+02 -.133E+03 -.837E+03 -.126E+02 0.116E+03 0.834E+03 -.285E+02 0.171E+02 0.246E+01 0.346E-03 -.208E-03 0.136E-03
0.708E+02 0.950E+02 -.914E+03 -.802E+02 -.983E+02 0.926E+03 0.947E+01 0.319E+01 -.123E+02 -.271E-03 0.421E-03 0.909E-04
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0.823E+02 -.147E+03 -.687E+03 -.946E+02 0.170E+03 0.660E+03 0.122E+02 -.225E+02 0.265E+02 0.614E-03 -.471E-03 0.487E-03
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-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.575E-04 0.129E-03 0.182E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.259E-04 0.136E-03 0.119E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.733E-04 -.136E-03 -.220E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.604E-04 0.274E-03 0.191E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.658E-04 0.994E-04 0.771E-05
-.290E+02 0.413E+02 -.287E+02 0.344E+02 -.447E+02 0.242E+02 -.536E+01 0.342E+01 0.451E+01 0.330E-04 -.126E-04 -.264E-04
0.461E+02 0.544E+02 -.946E+02 -.519E+02 -.590E+02 0.912E+02 0.581E+01 0.465E+01 0.339E+01 -.333E-04 0.123E-04 -.131E-06
0.486E+02 -.754E+02 -.145E+03 -.536E+02 0.819E+02 0.144E+03 0.504E+01 -.648E+01 0.609E+00 -.575E-04 -.245E-04 -.389E-04
-.250E+02 0.745E+02 -.160E+03 0.272E+02 -.821E+02 0.160E+03 -.226E+01 0.772E+01 -.316E+00 0.213E-04 0.521E-04 0.751E-04
0.263E+02 -.499E+01 -.196E+03 -.305E+02 0.252E+01 0.203E+03 0.426E+01 0.248E+01 -.650E+01 0.169E-03 -.162E-04 -.798E-04
-.775E+02 -.528E+02 -.156E+03 0.839E+02 0.582E+02 0.157E+03 -.631E+01 -.536E+01 -.773E+00 0.218E-04 -.554E-04 -.668E-04
-.856E+01 -.870E+01 -.198E+03 0.112E+02 0.808E+01 0.206E+03 -.247E+01 0.521E+00 -.817E+01 -.174E-03 -.369E-04 -.429E-03
0.448E+02 -.724E+02 -.204E+03 -.476E+02 0.772E+02 0.212E+03 0.260E+01 -.459E+01 -.694E+01 0.204E-03 -.386E-03 -.368E-03
-----------------------------------------------------------------------------------------------
-.953E+02 -.807E+02 0.489E+02 0.192E-12 0.412E-12 0.540E-12 0.953E+02 0.806E+02 -.488E+02 -.145E-02 0.256E-03 0.410E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.034072 0.051832 0.015116
3.58959 1.21708 7.20073 -0.067606 -0.050464 0.028525
2.96215 0.87662 14.27933 0.024883 -0.117245 -0.050395
0.92656 3.88259 3.51145 -0.026504 -0.002312 0.085965
0.85831 3.73111 10.84176 -0.107852 0.302957 -0.575578
3.37277 3.62283 5.36114 0.017346 0.008177 0.073460
3.33249 3.42492 12.59525 -0.002192 -0.195914 -0.171808
1.20356 6.15965 8.95365 -0.044302 -0.132253 0.096682
3.64701 6.09212 7.18926 0.026791 0.014626 0.110440
3.09021 5.82384 14.38978 0.147320 -0.054715 0.810476
1.05408 8.74028 3.43899 0.014165 0.001727 0.095015
0.80825 8.54511 10.86511 0.250973 -0.088931 -0.090050
3.45220 8.50379 5.35799 -0.002194 -0.042203 0.093346
3.31599 8.19303 12.62647 0.026462 0.361344 -0.212126
6.03615 1.69686 9.06506 0.066479 -0.090512 -0.230470
8.42030 0.97298 7.22532 0.079715 0.001932 -0.001638
7.90946 1.19859 14.45711 -0.035932 -0.019593 0.056052
5.76205 3.60490 3.48479 0.011788 0.021158 0.081988
5.79472 4.14746 10.80471 -0.181415 0.866359 -0.274621
8.20043 3.39586 5.38124 0.034014 -0.002466 0.099927
8.11443 3.44707 12.56215 -0.013093 0.020087 -0.050858
6.10805 6.62384 9.02796 -0.049177 -0.068923 0.100244
8.48264 5.90085 7.15209 -0.003271 0.031541 0.085613
7.92103 6.40404 15.30006 -0.270707 0.046365 0.173442
5.83325 8.48218 3.46283 0.000151 0.015095 0.088535
5.69748 9.02149 10.85720 0.410735 -0.675196 0.602514
8.29882 8.29484 5.30974 0.011335 -0.013989 0.130644
8.14096 8.33621 12.77704 -0.053442 0.197934 -0.083830
9.39294 3.78467 15.24405 0.009339 -0.084355 -0.034653
5.27924 2.16076 15.28878 -0.025261 0.145906 0.133993
5.91836 4.82698 16.88250 0.179791 0.035467 -0.053338
0.64439 0.17696 2.42622 -0.010758 -0.009093 -0.033562
0.74100 0.30869 10.27768 -0.116806 -0.007067 -0.057233
2.88448 2.37469 6.29324 -0.004273 0.041901 -0.021825
2.97426 1.84874 12.96300 -0.016603 0.104676 -0.119615
1.45151 2.64674 2.52576 0.006239 0.007256 -0.042712
1.46876 2.72366 9.72716 -0.030639 -0.082341 -0.023084
4.02164 4.79926 6.28100 0.009917 -0.108984 -0.059637
3.45968 4.31000 13.95866 -0.060227 -0.015295 -0.091636
4.47974 3.03892 4.31776 0.056151 -0.021583 -0.051568
4.31661 3.68215 11.26569 -0.539003 -0.630617 1.396346
2.11706 4.27240 4.55941 -0.071680 0.018782 -0.055126
1.87860 3.96144 12.05177 0.016175 0.013559 0.030494
2.55190 0.71329 8.35220 0.039812 -0.000647 -0.026767
1.47490 0.72009 14.92189 -0.128621 0.031331 0.088883
0.08341 1.43866 7.87971 -0.023857 0.023030 -0.035161
8.72825 2.25797 15.41815 0.066142 0.033828 0.024141
0.44175 5.09899 2.57529 0.004859 -0.002201 -0.019951
0.63773 5.16482 10.10864 -0.228525 0.107386 -0.318860
2.95125 7.26048 6.28911 -0.023174 0.083466 -0.068624
3.65544 6.71570 13.15612 0.005287 -0.005370 -0.294638
1.56248 7.45987 2.50371 0.002280 -0.013276 -0.034900
1.35048 7.61258 9.66019 -0.036916 0.086144 0.045147
4.05657 9.69745 6.29069 0.017746 -0.063141 -0.043862
3.63459 9.20506 13.86150 -0.003270 -0.038791 -0.041811
4.59099 7.91576 4.35308 0.061803 0.007864 -0.044429
4.23281 8.50859 11.33557 0.302573 0.168629 -0.336740
2.22236 9.13945 4.50719 -0.068973 0.020529 -0.057052
1.76826 8.44329 12.17673 0.053058 -0.005264 0.071055
2.64685 5.65476 8.40204 0.024446 0.021364 -0.052626
0.22681 6.28753 7.66557 0.004938 0.042661 -0.051757
9.01386 5.27244 15.88799 0.161686 0.071145 0.069063
5.38392 9.65427 2.45359 0.028419 -0.019092 -0.029276
5.55520 0.81078 10.34841 0.084548 -0.053525 0.255205
7.91224 1.92803 6.01403 -0.025028 0.064575 -0.029297
7.61708 1.95427 13.02884 -0.028940 0.045417 -0.036002
6.28554 2.33641 2.54176 -0.006986 -0.006110 -0.034396
6.36658 3.19261 9.61539 0.061382 -0.043158 0.202969
8.51294 4.36385 6.64820 -0.007932 -0.107852 -0.089016
8.93008 4.18872 13.73175 0.015041 0.001346 0.004375
9.44878 3.23774 4.36018 0.094274 -0.016656 -0.078813
9.16950 3.21020 11.41731 1.148071 -0.296829 -1.776824
6.92645 3.97821 4.56292 -0.072589 0.021865 -0.052437
6.82773 4.26035 12.05902 0.018369 -0.009041 -0.003588
7.34095 0.97883 8.43504 -0.105887 0.032704 0.071045
6.49772 1.00764 15.28830 -0.042865 0.019832 0.017258
4.89956 1.84076 7.92183 0.042009 0.016380 0.056376
3.83862 1.44799 15.53794 0.039782 0.065304 0.039481
5.34721 4.79373 2.48188 0.013814 0.009034 -0.047940
5.67529 5.67096 10.26805 -0.184304 0.028598 -0.308142
7.99725 6.80777 5.89551 -0.019907 0.074200 -0.068567
8.03876 7.00001 13.74700 -0.023884 -0.089099 0.114824
6.32564 7.19929 2.52386 0.009131 0.001267 -0.031501
6.26555 8.12359 9.63228 -0.011938 0.118853 -0.051705
8.61515 9.23336 6.60173 0.003920 -0.075867 -0.064033
8.61131 9.53736 13.91618 -0.064309 -0.031097 0.032822
9.54610 8.16156 4.28925 0.095159 -0.005638 -0.075165
9.07397 8.10290 11.39116 -0.882632 0.215937 1.932051
7.02883 8.89158 4.49465 -0.087265 0.052557 -0.078423
6.70550 8.84910 12.17222 -0.027841 -0.005695 -0.036864
7.51065 6.08997 8.43386 -0.006235 -0.014783 -0.022996
6.48267 5.65758 15.55828 0.161238 -0.049745 0.085739
5.01577 6.66898 7.83504 -0.030017 0.015671 -0.077506
3.91880 6.00378 15.79957 -0.130831 -0.316313 -0.945065
5.38220 3.36819 16.36004 0.116842 -0.137438 0.008607
5.28733 2.69006 13.72285 -0.017747 0.020469 0.076765
8.10451 7.62100 16.39148 0.073234 0.081113 -0.058560
1.17690 3.56731 15.75234 -0.045684 -0.012318 -0.026582
1.55185 6.32571 14.60536 -0.123839 0.023040 -0.088435
7.16839 4.39751 17.90693 -0.015773 0.003269 -0.181679
4.91907 5.65794 17.92239 -0.046336 -0.093202 -0.289087
0.95210 1.12076 2.52247 -0.001286 -0.004066 0.005231
1.89314 2.93082 1.70904 0.006533 -0.012049 0.018869
0.88183 5.99330 2.57623 -0.000968 -0.008034 0.010636
1.99364 7.70856 1.66965 0.000830 -0.009582 0.034275
5.71907 0.84666 2.54068 0.000787 -0.013540 -0.012575
6.66177 2.60193 1.68657 0.001309 -0.006231 0.023609
5.72170 5.71592 2.54705 0.005207 -0.006792 0.007870
6.71525 7.45201 1.67072 0.007377 -0.012542 0.030444
5.97581 2.24547 13.17811 -0.020551 0.012073 -0.003570
0.79495 0.16488 14.49409 -0.039011 -0.025130 -0.024930
7.49748 8.37588 16.29177 0.067995 -0.032703 0.049608
1.43129 2.61868 15.77674 -0.024346 0.096268 -0.002397
1.06365 6.01248 15.39034 0.016764 0.009130 -0.023951
7.88890 5.04416 17.98297 0.090089 -0.012157 -0.007224
5.21875 5.58416 18.83520 0.213596 -0.100797 0.406196
3.60375 6.52142 16.54419 -0.184847 0.234861 0.297725
-----------------------------------------------------------------------------------
total drift: 0.047251 -0.031950 0.074948
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4458693080 eV
energy without entropy= -846.5921888957 energy(sigma->0) = -846.49464250
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.991 0.508 2.131
4 0.627 0.982 0.504 2.113
5 0.623 0.994 0.528 2.145
6 0.619 0.975 0.509 2.103
7 0.606 0.927 0.471 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.992 0.506 2.129
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.527 2.152
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.044
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 0.558 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.457 2.006
25 0.629 0.983 0.501 2.112
26 0.615 0.964 0.501 2.080
27 0.617 0.981 0.519 2.116
28 0.598 0.887 0.428 1.914
29 0.623 0.955 0.473 2.050
30 0.623 0.965 0.487 2.075
31 0.614 0.928 0.453 1.996
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 2.975 0.006 4.217
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 3.000 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 1.237 3.002 0.006 4.245
44 1.235 2.992 0.006 4.232
45 1.239 2.973 0.010 4.222
46 1.230 3.006 0.005 4.241
47 1.236 2.962 0.006 4.204
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 2.998 0.007 4.243
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 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.004 0.005 4.242
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 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 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 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.951 0.007 4.198
77 1.231 3.006 0.005 4.241
78 1.243 2.974 0.007 4.224
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 2.965 0.004 4.197
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.006 4.200
89 1.233 2.993 0.005 4.232
90 1.229 2.979 0.004 4.212
91 1.231 3.009 0.005 4.245
92 1.240 2.965 0.006 4.211
93 1.230 3.008 0.005 4.243
94 1.240 2.981 0.010 4.232
95 1.228 2.997 0.004 4.229
96 1.246 2.977 0.011 4.234
97 1.244 2.952 0.011 4.207
98 1.246 2.954 0.011 4.211
99 1.243 2.965 0.010 4.218
100 1.246 2.945 0.011 4.201
101 1.248 2.949 0.011 4.209
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.157 0.006 0.000 0.164
117 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 108.14 239.28 16.09 363.50
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1083.257
User time (sec): 871.417
System time (sec): 211.840
Elapsed time (sec): 1083.580
Maximum memory used (kb): 946132.
Average memory used (kb): N/A
Minor page faults: 336666
Major page faults: 0
Voluntary context switches: 25201