iterations/neb0_image08_iter1_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 2025.06.30 19:26:31
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 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.350 0.537- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.319 0.597 0.614- 39 1.62 94 1.63 99 1.63 51 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.841 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 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 0.816 0.657 0.653- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.545 0.216 0.653- 95 1.61 78 1.62 96 1.64 76 1.67
31 0.624 0.482 0.717- 100 1.53 95 1.59 92 1.62 101 2.08
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 0.307 0.188 0.553- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.441 0.595- 10 1.62 7 1.64
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 0.192 0.406 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.075 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.375 0.688 0.561- 14 1.61 10 1.64
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 0.372 0.943 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.867 0.520- 14 1.63 12 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.933 0.545 0.677- 29 1.68 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 0.781 0.200 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.915 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 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.651- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.62 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.826 0.719 0.587- 28 1.66 24 1.66
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.68
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.675 0.570 0.662- 31 1.62 24 1.63
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.401 0.613 0.675- 117 1.24 10 1.63
95 0.569 0.334 0.700- 31 1.59 30 1.61
96 0.544 0.276 0.587- 110 0.98 30 1.64
97 0.831 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.161 0.650 0.623- 114 0.98 10 1.63
100 0.742 0.447 0.757- 115 0.91 31 1.53
101 0.506 0.591 0.775- 116 0.86 31 2.08
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 0.614 0.232 0.563- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.770 0.860 0.695- 97 0.97
113 0.146 0.268 0.673- 98 0.98
114 0.109 0.617 0.655- 99 0.98
115 0.816 0.499 0.766- 100 0.91
116 0.541 0.566 0.807- 101 0.86
117 0.366 0.697 0.712- 94 1.24
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
0.304179370 0.089301690 0.609357270
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.340977260 0.349831600 0.537014240
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.319300780 0.596777270 0.614470140
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340184790 0.840923830 0.538695480
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812727540 0.121752160 0.616546630
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832604600 0.353610940 0.536151720
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.816191930 0.657091800 0.652599480
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835522020 0.856271740 0.545097110
0.964343760 0.388396120 0.650664600
0.545192140 0.215786840 0.652736840
0.624204210 0.482265450 0.716856600
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.306674030 0.188290600 0.552829390
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354191750 0.440861340 0.595431370
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192290980 0.405951910 0.514483680
0.261885800 0.073200270 0.356510000
0.151067130 0.074940530 0.636915690
0.008559350 0.147641230 0.336342060
0.896106330 0.230985490 0.657583540
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.374734920 0.687928010 0.560526530
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372309720 0.943101840 0.592061470
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181516640 0.867471520 0.519813230
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.933103100 0.545137220 0.677016320
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781445120 0.200276920 0.555803890
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.915374890 0.429952640 0.586340610
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700493160 0.436904730 0.514726410
0.753356380 0.100451130 0.360046030
0.668084610 0.095898900 0.651341800
0.502812360 0.188906410 0.338139770
0.394833380 0.148208070 0.663193940
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.825555160 0.719079000 0.586651320
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885583740 0.978347210 0.593388110
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688045510 0.908495440 0.519467170
0.770772090 0.624976230 0.359995680
0.675095550 0.569833420 0.661772490
0.514737690 0.684396840 0.334435130
0.401142910 0.612551200 0.674954740
0.568829100 0.333800890 0.699831880
0.544373770 0.275872540 0.587161880
0.830959180 0.781764960 0.699171720
0.120916990 0.365067560 0.672111620
0.161470270 0.649944630 0.622597290
0.742031440 0.446957760 0.757160730
0.505668520 0.591334720 0.775277210
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
0.613882280 0.232425330 0.562802680
0.081382490 0.017852060 0.618488830
0.769738860 0.859957940 0.695334030
0.146104870 0.267675520 0.672975780
0.108862390 0.616502050 0.655223010
0.816481250 0.498781570 0.766286660
0.541061650 0.565939270 0.807208520
0.366479630 0.696937480 0.711794950
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
0.30417937 0.08930169 0.60935727
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34097726 0.34983160 0.53701424
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31930078 0.59677727 0.61447014
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34018479 0.84092383 0.53869548
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81272754 0.12175216 0.61654663
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83260460 0.35361094 0.53615172
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81619193 0.65709180 0.65259948
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83552202 0.85627174 0.54509711
0.96434376 0.38839612 0.65066460
0.54519214 0.21578684 0.65273684
0.62420421 0.48226545 0.71685660
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30667403 0.18829060 0.55282939
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35419175 0.44086134 0.59543137
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19229098 0.40595191 0.51448368
0.26188580 0.07320027 0.35651000
0.15106713 0.07494053 0.63691569
0.00855935 0.14764123 0.33634206
0.89610633 0.23098549 0.65758354
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37473492 0.68792801 0.56052653
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37230972 0.94310184 0.59206147
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18151664 0.86747152 0.51981323
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.93310310 0.54513722 0.67701632
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78144512 0.20027692 0.55580389
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91537489 0.42995264 0.58634061
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70049316 0.43690473 0.51472641
0.75335638 0.10045113 0.36004603
0.66808461 0.09589890 0.65134180
0.50281236 0.18890641 0.33813977
0.39483338 0.14820807 0.66319394
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82555516 0.71907900 0.58665132
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88558374 0.97834721 0.59338811
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68804551 0.90849544 0.51946717
0.77077209 0.62497623 0.35999568
0.67509555 0.56983342 0.66177249
0.51473769 0.68439684 0.33443513
0.40114291 0.61255120 0.67495474
0.56882910 0.33380089 0.69983188
0.54437377 0.27587254 0.58716188
0.83095918 0.78176496 0.69917172
0.12091699 0.36506756 0.67211162
0.16147027 0.64994463 0.62259729
0.74203144 0.44695776 0.75716073
0.50566852 0.59133472 0.77527721
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
0.61388228 0.23242533 0.56280268
0.08138249 0.01785206 0.61848883
0.76973886 0.85995794 0.69533403
0.14610487 0.26767552 0.67297578
0.10886239 0.61650205 0.65522301
0.81648125 0.49878157 0.76628666
0.54106165 0.56593927 0.80720852
0.36647963 0.69693748 0.71179495
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96402112 0.87018424 14.27582713
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32259153 3.40887106 12.58099777
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.11136898 5.81518869 14.39560981
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31486945 8.19423090 12.62038532
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.91947722 1.18639201 14.44425715
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11316566 3.44569815 12.56079093
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.95323535 6.40291277 15.28889179
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14159393 8.34378584 12.77036066
9.39687419 3.78465608 15.24356204
5.31252667 2.10269602 15.29210981
6.08244557 4.69934887 16.79428703
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.98832988 1.83476386 12.95151004
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45135775 4.29589397 13.94957560
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87374484 3.95572532 12.05315902
2.55189904 0.71328685 8.35220220
1.47204646 0.73024451 14.92145697
0.08340505 1.43866339 7.87971415
8.73194683 2.25079653 15.40565675
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65153698 6.70339067 13.13183618
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.62790505 9.18988612 13.87062666
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76875623 8.45292008 12.17801801
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.09245520 5.31199152 15.86092170
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61465131 1.95156240 13.02119568
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.91970585 4.18959611 13.73660018
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82582951 4.25733950 12.05884562
7.34094564 0.97882796 8.43504318
6.51003023 0.93446957 15.25942726
4.89956454 1.84076451 7.92183033
3.84738280 1.44418686 15.53709540
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.04447366 7.00693588 13.74387940
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.62941135 9.53332829 13.90170676
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70453562 8.85267029 12.16991063
7.51064989 6.08996838 8.43386359
6.57834707 5.55263919 15.50379413
5.01576877 6.66898182 7.83503921
3.90886488 5.96889491 15.81262366
5.54285278 3.25266269 16.39543734
5.30455221 2.68819031 13.75584063
8.09713216 7.61776794 16.37997132
1.17825384 3.55733513 15.74601596
1.57341798 6.33326846 14.58601008
7.23059180 4.35529944 17.73851929
4.92739587 5.76215474 18.16294639
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
5.98186538 2.26482679 13.18516109
0.79301702 0.17395619 14.48975839
7.50058177 8.37970535 16.29006315
1.42369261 2.60831592 15.76626122
1.06078996 6.00739326 15.35035501
7.95605457 4.86028723 17.95231866
5.27227786 5.51469335 18.91102290
3.57109479 6.79118183 16.67570431
--------------------------------------------------------------------------------------------------------
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) : 0.4236290E+04 (-0.2386458E+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 = 46139.51994510
-Hartree energ DENC = -76242.97157348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.67463831
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01966369
eigenvalues EBANDS = -1933.01211402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.29047602 eV
energy without entropy = 4236.27081233 energy(sigma->0) = 4236.28392145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) :-0.4659620E+04 (-0.4559867E+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 = 46139.51994510
-Hartree energ DENC = -76242.97157348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.67463831
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01089631
eigenvalues EBANDS = -6592.62306749
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.32924483 eV
energy without entropy = -423.34014114 energy(sigma->0) = -423.33287694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5172014E+03 (-0.5148760E+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 = 46139.51994510
-Hartree energ DENC = -76242.97157348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.67463831
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01405396
eigenvalues EBANDS = -7109.82757748
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.53059718 eV
energy without entropy = -940.54465114 energy(sigma->0) = -940.53528183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1243829E+02 (-0.1239188E+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 = 46139.51994510
-Hartree energ DENC = -76242.97157348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.67463831
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01402963
eigenvalues EBANDS = -7122.26584270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.96888672 eV
energy without entropy = -952.98291635 energy(sigma->0) = -952.97356326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4097570E+00 (-0.4092129E+00)
number of electron 560.0000412 magnetization
augmentation part 51.9203749 magnetization
Broyden mixing:
rms(total) = 0.81499E+01 rms(broyden)= 0.81444E+01
rms(prec ) = 0.84635E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.51994510
-Hartree energ DENC = -76242.97157348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.67463831
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01396846
eigenvalues EBANDS = -7122.67553857
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.37864376 eV
energy without entropy = -953.39261222 energy(sigma->0) = -953.38329991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1088934E+03 (-0.4730389E+02)
number of electron 560.0000346 magnetization
augmentation part 42.2221252 magnetization
Broyden mixing:
rms(total) = 0.37822E+01 rms(broyden)= 0.37799E+01
rms(prec ) = 0.38153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1319
1.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.51994510
-Hartree energ DENC = -77560.14061335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.76351777
PAW double counting = 45951.86226630 -45555.30576294
entropy T*S EENTRO = 0.01159610
eigenvalues EBANDS = -5756.91340283
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.48528286 eV
energy without entropy = -844.49687895 energy(sigma->0) = -844.48914822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5334657E+00 (-0.1457749E+01)
number of electron 560.0000344 magnetization
augmentation part 41.5623608 magnetization
Broyden mixing:
rms(total) = 0.14667E+01 rms(broyden)= 0.14664E+01
rms(prec ) = 0.14952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
1.2746 1.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.51994510
-Hartree energ DENC = -77772.30357241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.69064473
PAW double counting = 65636.52467942 -65239.61557341
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5555.49670742
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.95181714 eV
energy without entropy = -843.96341299 energy(sigma->0) = -843.95568242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3659811E+00 (-0.9679297E-01)
number of electron 560.0000346 magnetization
augmentation part 41.7619431 magnetization
Broyden mixing:
rms(total) = 0.60112E+00 rms(broyden)= 0.60110E+00
rms(prec ) = 0.61901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5605
1.0862 1.0862 2.5092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.51994510
-Hartree energ DENC = -77876.70938978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.69690855
PAW double counting = 75697.12056022 -75300.29433410
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5454.64829282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.58583599 eV
energy without entropy = -843.59743184 energy(sigma->0) = -843.58970127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.6863673E-01 (-0.4408450E-01)
number of electron 560.0000346 magnetization
augmentation part 41.6909627 magnetization
Broyden mixing:
rms(total) = 0.90485E-01 rms(broyden)= 0.90432E-01
rms(prec ) = 0.10273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
2.5157 1.3187 1.0250 1.0250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.51994510
-Hartree energ DENC = -78009.37877367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.58261878
PAW double counting = 83641.04457451 -83244.77091035
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5327.24342046
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.51719926 eV
energy without entropy = -843.52879511 energy(sigma->0) = -843.52106454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.3470506E-02 (-0.6409434E-02)
number of electron 560.0000346 magnetization
augmentation part 41.6566809 magnetization
Broyden mixing:
rms(total) = 0.59298E-01 rms(broyden)= 0.59271E-01
rms(prec ) = 0.70190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
2.5509 1.6475 1.0190 1.0190 0.7499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.51994510
-Hartree energ DENC = -78033.23520019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05504055
PAW double counting = 83187.37996297 -82791.06863169
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5303.89361234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.51372875 eV
energy without entropy = -843.52532461 energy(sigma->0) = -843.51759404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.6346470E-02 (-0.9171055E-03)
number of electron 560.0000346 magnetization
augmentation part 41.6641778 magnetization
Broyden mixing:
rms(total) = 0.30887E-01 rms(broyden)= 0.30881E-01
rms(prec ) = 0.42788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
2.5234 2.2351 1.0241 1.0241 0.9737 0.9737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.51994510
-Hartree energ DENC = -78050.03611889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23714729
PAW double counting = 82942.55933580 -82546.15759647
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5287.35886196
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.50738228 eV
energy without entropy = -843.51897814 energy(sigma->0) = -843.51124757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.5081757E-02 (-0.5217290E-03)
number of electron 560.0000346 magnetization
augmentation part 41.6633321 magnetization
Broyden mixing:
rms(total) = 0.12358E-01 rms(broyden)= 0.12349E-01
rms(prec ) = 0.24481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5278
3.0267 2.5138 1.1665 1.1665 0.9278 0.9466 0.9466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.51994510
-Hartree energ DENC = -78069.54179304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38949557
PAW double counting = 82653.59114887 -82257.12410866
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5268.06575522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.50230052 eV
energy without entropy = -843.51389638 energy(sigma->0) = -843.50616581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) : 0.2713962E-03 (-0.5409908E-03)
number of electron 560.0000346 magnetization
augmentation part 41.6681094 magnetization
Broyden mixing:
rms(total) = 0.13580E-01 rms(broyden)= 0.13572E-01
rms(prec ) = 0.18713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5296
3.0532 2.5547 1.5209 1.1015 1.1015 1.0200 0.9426 0.9426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.51994510
-Hartree energ DENC = -78089.96576014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49786086
PAW double counting = 82533.98780285 -82137.46404420
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5247.80660045
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.50202913 eV
energy without entropy = -843.51362498 energy(sigma->0) = -843.50589441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4299572E-02 (-0.3791950E-03)
number of electron 560.0000346 magnetization
augmentation part 41.6661199 magnetization
Broyden mixing:
rms(total) = 0.79671E-02 rms(broyden)= 0.79548E-02
rms(prec ) = 0.11359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
3.2349 2.5576 1.7900 1.0765 1.0765 0.9554 0.9554 1.0495 0.8339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.51994510
-Hartree energ DENC = -78101.41730579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52864080
PAW double counting = 82619.52522174 -82223.01636050
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5236.37523690
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.50632870 eV
energy without entropy = -843.51792455 energy(sigma->0) = -843.51019398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3066439E-02 (-0.5985730E-04)
number of electron 560.0000346 magnetization
augmentation part 41.6646857 magnetization
Broyden mixing:
rms(total) = 0.44900E-02 rms(broyden)= 0.44875E-02
rms(prec ) = 0.69178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7194
4.8403 2.7474 2.4484 1.1123 1.1123 1.0797 1.0797 0.9020 0.9361 0.9361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.51994510
-Hartree energ DENC = -78108.33810202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55514701
PAW double counting = 82652.57992611 -82256.07323726
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5229.48184093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.50939514 eV
energy without entropy = -843.52099099 energy(sigma->0) = -843.51326042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.3416431E-02 (-0.6071978E-04)
number of electron 560.0000346 magnetization
augmentation part 41.6640765 magnetization
Broyden mixing:
rms(total) = 0.31186E-02 rms(broyden)= 0.31157E-02
rms(prec ) = 0.39759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7687
5.8148 2.8104 2.4912 1.1129 1.1129 1.2271 0.9897 0.9897 1.1233 0.9223
0.8616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.51994510
-Hartree energ DENC = -78115.77436640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57029055
PAW double counting = 82687.43639558 -82290.93163503
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5222.06220821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.51281157 eV
energy without entropy = -843.52440742 energy(sigma->0) = -843.51667686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1343963E-02 (-0.2004421E-04)
number of electron 560.0000346 magnetization
augmentation part 41.6637722 magnetization
Broyden mixing:
rms(total) = 0.25543E-02 rms(broyden)= 0.25531E-02
rms(prec ) = 0.30426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7140
6.0220 2.8247 2.4690 1.6235 1.1439 1.1439 0.9887 0.9887 1.0071 1.0071
0.8280 0.5212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.51994510
-Hartree energ DENC = -78117.32565004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57066752
PAW double counting = 82683.63503938 -82287.13099624
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5220.51192811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.51415553 eV
energy without entropy = -843.52575139 energy(sigma->0) = -843.51802082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2805
total energy-change (2. order) :-0.8924780E-03 (-0.4609303E-05)
number of electron 560.0000346 magnetization
augmentation part 41.6640346 magnetization
Broyden mixing:
rms(total) = 0.14284E-02 rms(broyden)= 0.14278E-02
rms(prec ) = 0.17957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8345
6.8324 3.0776 2.5847 2.3340 1.0089 1.0089 1.1585 1.0695 1.0695 0.9666
0.9666 0.8853 0.8853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.51994510
-Hartree energ DENC = -78117.76796394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56543541
PAW double counting = 82670.32048635 -82273.81490305
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5220.06681474
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.51504801 eV
energy without entropy = -843.52664386 energy(sigma->0) = -843.51891330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) :-0.6731315E-03 (-0.3482928E-05)
number of electron 560.0000346 magnetization
augmentation part 41.6643645 magnetization
Broyden mixing:
rms(total) = 0.60546E-03 rms(broyden)= 0.60476E-03
rms(prec ) = 0.78534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8968
7.6910 3.6718 2.6574 2.4604 1.0816 1.0816 1.3292 1.0022 1.0022 1.0254
0.9005 0.9005 0.8757 0.8757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.51994510
-Hartree energ DENC = -78118.26393909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56155693
PAW double counting = 82667.17448368 -82270.66779270
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5219.56874190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.51572114 eV
energy without entropy = -843.52731700 energy(sigma->0) = -843.51958643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.1658626E-03 (-0.2317927E-05)
number of electron 560.0000346 magnetization
augmentation part 41.6644538 magnetization
Broyden mixing:
rms(total) = 0.58632E-03 rms(broyden)= 0.58575E-03
rms(prec ) = 0.65136E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8439
7.7881 3.7654 2.7116 2.4520 1.3429 1.1597 1.1597 0.9741 0.9741 1.0268
1.0268 0.9120 0.9120 0.7265 0.7265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.51994510
-Hartree energ DENC = -78118.40102895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56160670
PAW double counting = 82666.57084813 -82270.06398074
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5219.43204410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.51588701 eV
energy without entropy = -843.52748286 energy(sigma->0) = -843.51975229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3530399E-04 (-0.6318206E-06)
number of electron 560.0000346 magnetization
augmentation part 41.6643486 magnetization
Broyden mixing:
rms(total) = 0.60302E-03 rms(broyden)= 0.60296E-03
rms(prec ) = 0.64513E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8629
7.9113 3.8583 2.8077 2.4436 1.8195 1.0237 1.0237 1.1861 1.1861 0.9699
0.9699 1.0662 0.9945 0.8540 0.8540 0.8378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.51994510
-Hartree energ DENC = -78118.40096115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56329536
PAW double counting = 82667.20075707 -82270.69373244
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5219.43399310
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.51592231 eV
energy without entropy = -843.52751816 energy(sigma->0) = -843.51978759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2769967E-04 (-0.2361232E-06)
number of electron 560.0000346 magnetization
augmentation part 41.6643598 magnetization
Broyden mixing:
rms(total) = 0.32687E-03 rms(broyden)= 0.32683E-03
rms(prec ) = 0.35487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9082
8.0213 4.6071 2.9280 2.4809 2.3392 1.0543 1.0543 1.0821 1.0821 1.1975
1.0529 1.0529 1.0311 0.9042 0.9042 0.8232 0.8232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.51994510
-Hartree energ DENC = -78118.38553102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56344763
PAW double counting = 82668.00237331 -82271.49497591
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5219.44997597
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.51595001 eV
energy without entropy = -843.52754586 energy(sigma->0) = -843.51981529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1152263E-04 (-0.2540638E-06)
number of electron 560.0000346 magnetization
augmentation part 41.6643004 magnetization
Broyden mixing:
rms(total) = 0.16051E-03 rms(broyden)= 0.16028E-03
rms(prec ) = 0.17669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8423
7.9508 4.6763 2.9404 2.5190 2.3477 1.3228 1.0199 1.0199 1.0848 1.0848
1.0649 1.0649 0.9348 0.9348 0.9728 0.7826 0.7826 0.6582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.51994510
-Hartree energ DENC = -78118.38421370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56425655
PAW double counting = 82668.53830186 -82272.03098991
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5219.45202828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.51596153 eV
energy without entropy = -843.52755739 energy(sigma->0) = -843.51982682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1154462E-05 (-0.5755093E-07)
number of electron 560.0000346 magnetization
augmentation part 41.6643004 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.51994510
-Hartree energ DENC = -78118.39267354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56444762
PAW double counting = 82668.39890702 -82271.89169602
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5219.44365972
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.51596269 eV
energy without entropy = -843.52755854 energy(sigma->0) = -843.51982797
--------------------------------------------------------------------------------------------------------
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 -90.2145 2 -90.2533 3 -90.1036 4 -89.9993 5 -89.9765
6 -90.2223 7 -90.2279 8 -90.1221 9 -90.2039 10 -89.4578
11 -89.9754 12 -90.2882 13 -90.2105 14 -90.0195 15 -90.3543
16 -90.2327 17 -91.0148 18 -90.0125 19 -90.2644 20 -90.1926
21 -90.2965 22 -90.1530 23 -90.1357 24 -90.5734 25 -89.9934
26 -90.4261 27 -90.1888 28 -91.0986 29 -90.6900 30 -90.4937
31 -90.4253 32 -75.5089 33 -76.1825 34 -76.1287 35 -75.9106
36 -76.5236 37 -76.0178 38 -76.1250 39 -75.5864 40 -76.0847
41 -76.1449 42 -76.0923 43 -75.6533 44 -76.1230 45 -76.2069
46 -76.1286 47 -76.5846 48 -75.5362 49 -75.9256 50 -76.0848
51 -75.7729 52 -76.5010 53 -76.1224 54 -76.1371 55 -76.0463
56 -76.0738 57 -76.1385 58 -76.0737 59 -76.1804 60 -76.0651
61 -76.0280 62 -76.3753 63 -75.5365 64 -76.3678 65 -76.1122
66 -76.7559 67 -76.5721 68 -76.3130 69 -76.0944 70 -76.4229
71 -76.0951 72 -76.2183 73 -76.0772 74 -76.4033 75 -76.1941
76 -76.5905 77 -76.2197 78 -76.2105 79 -75.5630 80 -75.9987
81 -76.0750 82 -76.4291 83 -76.5616 84 -76.1248 85 -76.1338
86 -76.7782 87 -76.0743 88 -76.3936 89 -76.0610 90 -76.3137
91 -76.1135 92 -76.2639 93 -76.1281 94 -75.4940 95 -76.5785
96 -76.2232 97 -76.1476 98 -76.1345 99 -75.4946 100 -76.4643
101 -74.5725 102 -38.9971 103 -40.7452 104 -39.0351 105 -40.7123
106 -39.0070 107 -40.7855 108 -39.0389 109 -40.7750 110 -40.2603
111 -40.2009 112 -40.3983 113 -39.9850 114 -39.6178 115 -41.5765
116 -41.0133 117 -38.3548
E-fermi : -1.2190 XC(G=0): -6.1389 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8461 2.00000
3 -21.7791 2.00000
4 -21.6651 2.00000
5 -21.5976 2.00000
6 -21.5179 2.00000
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206 -4.2002 2.00000
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250 -3.1752 2.00000
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254 -3.0854 2.00000
255 -3.0790 2.00000
256 -3.0545 2.00000
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258 -3.0334 2.00000
259 -3.0154 2.00000
260 -2.9944 2.00000
261 -2.9814 2.00000
262 -2.9764 2.00000
263 -2.9577 2.00000
264 -2.9231 2.00000
265 -2.8658 2.00000
266 -2.8336 2.00000
267 -2.7982 2.00000
268 -2.7738 2.00000
269 -2.7218 2.00000
270 -2.6685 2.00000
271 -2.6535 2.00000
272 -2.6257 2.00000
273 -2.6086 2.00000
274 -2.5395 2.00000
275 -2.4710 2.00000
276 -2.4537 2.00000
277 -2.3896 2.00000
278 -2.3711 2.00000
279 -2.1851 2.00000
280 -1.3873 1.99993
281 2.5917 -0.00000
282 3.0671 -0.00000
283 3.4496 -0.00000
284 3.7044 -0.00000
285 4.2857 0.00000
286 4.3538 0.00000
287 4.3804 0.00000
288 4.4056 0.00000
289 4.5859 0.00000
290 4.7063 0.00000
291 4.7724 0.00000
292 5.0086 0.00000
293 5.0791 0.00000
294 5.1199 0.00000
295 5.2269 0.00000
296 5.2499 0.00000
297 5.3265 0.00000
298 5.3772 0.00000
299 5.4528 0.00000
300 5.4782 0.00000
301 5.6006 0.00000
302 5.6499 0.00000
303 5.7671 0.00000
304 5.8401 0.00000
305 5.8744 0.00000
306 5.9003 0.00000
307 6.0002 0.00000
308 6.0576 0.00000
309 6.1434 0.00000
310 6.1562 0.00000
311 6.1992 0.00000
312 6.2271 0.00000
313 6.2579 0.00000
314 6.3243 0.00000
315 6.3550 0.00000
316 6.3659 0.00000
317 6.4133 0.00000
318 6.4266 0.00000
319 6.4574 0.00000
320 6.5106 0.00000
321 6.5274 0.00000
322 6.5776 0.00000
323 6.6011 0.00000
324 6.6388 0.00000
325 6.6840 0.00000
326 6.7076 0.00000
327 6.7509 0.00000
328 6.7675 0.00000
329 6.7968 0.00000
330 6.8349 0.00000
331 6.8610 0.00000
332 6.8708 0.00000
333 6.8932 0.00000
334 6.9310 0.00000
335 6.9608 0.00000
336 7.0036 0.00000
337 7.0325 0.00000
338 7.0848 0.00000
339 7.1347 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8423 2.00000
3 -21.7457 2.00000
4 -21.6961 2.00000
5 -21.6262 2.00000
6 -21.5368 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.199 26.791 -0.002 -0.001 -0.001 -0.003 -0.002 -0.002
26.791 37.390 -0.003 -0.001 -0.001 -0.005 -0.003 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.985 -0.000 0.000
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-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.985
-0.003 -0.005 7.985 -0.000 0.000 14.902 -0.001 0.000
-0.002 -0.003 -0.000 7.985 -0.000 -0.001 14.901 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.902
total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.201 0.012 0.071 -0.082 -0.007 -0.031
-7.076 3.880 -0.119 -0.006 -0.040 0.047 0.004 0.018
0.201 -0.119 5.978 0.057 -0.116 -1.968 -0.015 0.045
0.012 -0.006 0.057 6.437 0.021 -0.015 -2.146 -0.009
0.071 -0.040 -0.116 0.021 5.971 0.045 -0.009 -1.963
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-0.031 0.018 0.045 -0.009 -1.963 -0.017 0.003 0.665
------------------------ 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 57557.55674 57717.53895-69135.76462 53.47994 278.74762 -172.90731
Hartree 67648.31100 67409.09775-56938.97458 42.76904 317.97161 -117.89907
E(xc) -2611.05501 -2609.01423 -2610.84649 0.81977 -0.03116 -0.54771
Local ************************118180.71644 -71.32233 -609.16109 262.58587
n-local -801.78274 -792.40251 -777.68446 -8.41001 -2.22451 0.19016
augment 336.89538 330.46303 328.79686 -0.22528 0.56035 2.28951
Kinetic 10561.41900 10457.14538 10432.28765 -6.44477 6.82857 37.29733
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.7845943 -26.1900821 -37.8720103 10.6663569 -7.3086029 11.0087836
in kB -7.0472722 -18.8631876 -27.2769987 7.6823543 -5.2639601 7.9289843
external PRESSURE = -17.7291528 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.129E+03 -.125E+03 -.771E+03 -.158E+03 0.147E+03 0.737E+03 0.280E+02 -.218E+02 0.230E+02 -.141E-03 -.214E-03 0.815E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 -.189E-04 -.113E-03 -.697E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.570E-05 -.466E-04 -.145E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 -.418E-05 -.146E-04 0.213E-05
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.528E-05 0.104E-03 -.137E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 -.171E-04 -.909E-04 -.323E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.525E-04 -.565E-04 -.124E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 -.307E-04 -.373E-04 0.304E-04
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.483E-04 0.106E-03 -.116E-03
-.276E+02 0.390E+02 -.269E+02 0.329E+02 -.423E+02 0.221E+02 -.532E+01 0.328E+01 0.476E+01 0.936E-04 -.822E-04 0.926E-05
0.450E+02 0.543E+02 -.947E+02 -.507E+02 -.589E+02 0.914E+02 0.575E+01 0.462E+01 0.339E+01 -.236E-04 0.151E-04 0.806E-04
0.487E+02 -.745E+02 -.146E+03 -.537E+02 0.811E+02 0.145E+03 0.500E+01 -.660E+01 0.525E+00 -.203E-04 0.343E-05 0.666E-04
-.258E+02 0.743E+02 -.160E+03 0.281E+02 -.821E+02 0.160E+03 -.221E+01 0.780E+01 -.282E+00 -.349E-04 0.599E-04 0.170E-03
0.249E+02 -.455E+01 -.193E+03 -.293E+02 0.199E+01 0.200E+03 0.443E+01 0.258E+01 -.631E+01 0.291E-04 0.503E-04 0.558E-04
-.874E+02 -.469E+02 -.172E+03 0.986E+02 0.546E+02 0.175E+03 -.845E+01 -.561E+01 -.257E+01 -.180E-03 -.173E-03 -.647E-05
-.225E+02 0.143E+02 -.196E+03 0.308E+02 -.202E+02 0.215E+03 -.478E+01 0.344E+01 -.108E+02 -.131E-06 -.644E-04 0.343E-04
0.287E+02 -.611E+02 -.178E+03 -.278E+02 0.593E+02 0.177E+03 0.753E+00 -.216E+01 -.254E+01 -.317E-04 0.816E-04 0.219E-03
-----------------------------------------------------------------------------------------------
-.755E+02 -.903E+02 0.494E+02 -.291E-12 0.774E-12 -.293E-11 0.755E+02 0.903E+02 -.494E+02 0.773E-03 -.199E-02 0.297E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.009241 0.070911 0.164981
3.58959 1.21708 7.20073 -0.067722 -0.055826 0.011686
2.96402 0.87018 14.27583 0.013343 -0.013820 -0.064870
0.92656 3.88259 3.51145 -0.009159 -0.028298 0.046298
0.85831 3.73111 10.84176 -0.134430 0.381197 -0.479371
3.37277 3.62283 5.36114 -0.002960 0.012998 -0.005407
3.32259 3.40887 12.58100 -0.068883 0.076234 0.149590
1.20356 6.15965 8.95365 -0.090125 -0.187793 0.268410
3.64701 6.09212 7.18926 -0.005958 0.002596 0.114984
3.11137 5.81519 14.39561 -0.202356 0.247336 0.357756
1.05408 8.74028 3.43899 0.004068 0.004776 0.044455
0.80825 8.54511 10.86511 0.289987 -0.108296 0.020631
3.45220 8.50379 5.35799 -0.013480 -0.030662 -0.011504
3.31487 8.19423 12.62039 0.029648 -0.089609 0.179427
6.03615 1.69686 9.06506 0.027444 -0.053528 -0.121764
8.42030 0.97298 7.22532 0.069446 -0.019660 -0.020629
7.91948 1.18639 14.44426 -0.009849 -0.054996 -0.036052
5.76205 3.60490 3.48479 0.045295 -0.010770 0.076589
5.79472 4.14746 10.80471 -0.270459 0.831075 -0.193163
8.20043 3.39586 5.38124 0.028587 0.036003 -0.007693
8.11317 3.44570 12.56079 0.047775 0.019127 -0.002630
6.10805 6.62384 9.02796 -0.067703 -0.063943 0.185792
8.48264 5.90085 7.15209 0.044240 0.029859 0.091163
7.95324 6.40291 15.28889 0.273692 0.314828 -0.069869
5.83325 8.48218 3.46283 0.040380 0.000970 0.080344
5.69748 9.02149 10.85720 0.310322 -0.658681 0.658370
8.29882 8.29484 5.30974 0.006385 0.008166 -0.021275
8.14159 8.34379 12.77036 0.027350 -0.005032 0.020505
9.39687 3.78466 15.24356 0.227833 0.063668 -0.165104
5.31253 2.10270 15.29211 -0.227839 -0.227875 -0.154610
6.08245 4.69935 16.79429 -4.895618 3.445647 0.694016
0.64439 0.17696 2.42622 -0.012822 -0.005631 -0.010267
0.74100 0.30869 10.27768 -0.130004 0.035174 -0.129311
2.88448 2.37469 6.29324 -0.001058 0.028610 -0.002451
2.98833 1.83476 12.95151 0.018750 -0.036093 -0.012085
1.45151 2.64674 2.52576 0.004423 0.029999 -0.018303
1.46876 2.72366 9.72716 -0.021970 -0.152437 -0.120924
4.02164 4.79926 6.28100 0.019624 -0.093157 -0.041034
3.45136 4.29589 13.94958 0.045811 -0.090040 -0.087362
4.47974 3.03892 4.31776 0.039600 -0.020113 -0.028547
4.31661 3.68215 11.26569 -0.447392 -0.671964 1.297823
2.11706 4.27240 4.55941 -0.051488 0.020252 -0.019270
1.87374 3.95573 12.05316 -0.022308 0.016787 -0.076797
2.55190 0.71329 8.35220 0.043899 -0.002937 -0.053359
1.47205 0.73024 14.92146 -0.039424 0.002113 0.019079
0.08341 1.43866 7.87971 -0.045640 0.022511 -0.068747
8.73195 2.25080 15.40566 -0.048536 0.080591 0.101738
0.44175 5.09899 2.57529 -0.010662 -0.002570 -0.003020
0.63773 5.16482 10.10864 -0.220877 0.134642 -0.406675
2.95125 7.26048 6.28911 -0.016405 0.066361 -0.044001
3.65154 6.70339 13.13184 0.026658 0.074104 -0.182817
1.56248 7.45987 2.50371 0.002251 -0.013028 -0.012489
1.35048 7.61258 9.66019 -0.030816 0.091679 0.004215
4.05657 9.69745 6.29069 0.021078 -0.046969 -0.016140
3.62791 9.18989 13.87063 -0.001420 0.029851 -0.029969
4.59099 7.91576 4.35308 0.034566 0.002594 -0.010108
4.23281 8.50859 11.33557 0.439109 0.268286 -0.520985
2.22236 9.13945 4.50719 -0.038160 0.021981 -0.013122
1.76876 8.45292 12.17802 -0.083126 0.025356 -0.077889
2.64685 5.65476 8.40204 0.062571 0.023174 -0.097085
0.22681 6.28753 7.66557 -0.025408 0.055938 -0.097271
9.09246 5.31199 15.86092 0.019137 -0.138803 0.182158
5.38392 9.65427 2.45359 0.011516 -0.012987 -0.018899
5.55520 0.81078 10.34841 0.098432 -0.030739 0.191850
7.91224 1.92803 6.01403 -0.026478 0.041227 0.002477
7.61465 1.95156 13.02120 0.019460 -0.015842 0.008760
6.28554 2.33641 2.54176 -0.009953 0.012788 -0.017925
6.36658 3.19261 9.61539 0.074335 -0.070472 0.144811
8.51294 4.36385 6.64820 -0.005884 -0.107802 -0.072237
8.91971 4.18960 13.73660 -0.057109 -0.041720 -0.065429
9.44878 3.23774 4.36018 0.074753 -0.026616 -0.036641
9.16950 3.21020 11.41731 1.102898 -0.293574 -1.776069
6.92645 3.97821 4.56292 -0.066498 0.017416 -0.024240
6.82583 4.25734 12.05885 -0.012746 0.016428 -0.025506
7.34095 0.97883 8.43504 -0.071516 0.024188 0.037634
6.51003 0.93447 15.25943 0.021926 0.032967 0.043075
4.89956 1.84076 7.92183 0.043967 0.008818 0.040056
3.84738 1.44419 15.53710 0.056579 0.024090 0.047518
5.34721 4.79373 2.48188 -0.005405 0.005314 -0.040015
5.67529 5.67096 10.26805 -0.165805 0.058043 -0.360727
7.99725 6.80777 5.89551 -0.032582 0.051494 -0.033368
8.04447 7.00694 13.74388 -0.034937 -0.001784 -0.064379
6.32564 7.19929 2.52386 0.005395 0.004992 -0.014923
6.26555 8.12359 9.63228 0.003476 0.093709 -0.099819
8.61515 9.23336 6.60173 0.012241 -0.048500 -0.020852
8.62941 9.53333 13.90171 -0.015056 0.042987 0.005292
9.54610 8.16156 4.28925 0.078374 -0.022404 -0.022898
9.07397 8.10290 11.39116 -0.837662 0.224437 1.791737
7.02883 8.89158 4.49465 -0.078759 0.048967 -0.041691
6.70454 8.85267 12.16991 -0.008088 0.002423 -0.034132
7.51065 6.08997 8.43386 -0.002379 -0.015417 -0.047185
6.57835 5.55264 15.50379 -0.417795 0.209546 -0.477370
5.01577 6.66898 7.83504 -0.020612 0.016595 -0.086774
3.90886 5.96889 15.81262 -1.060984 3.414685 3.716580
5.54285 3.25266 16.39544 -0.699111 -0.715674 -0.357225
5.30455 2.68819 13.75584 0.021125 0.074521 -0.003885
8.09713 7.61777 16.37997 0.018712 -0.024404 -0.011369
1.17825 3.55734 15.74602 -0.058673 -0.008727 0.005683
1.57342 6.33327 14.58601 -0.165264 0.027885 -0.158724
7.23059 4.35530 17.73852 0.841576 -3.006023 2.094752
4.92740 5.76215 18.16295 -1.629721 0.666358 -10.073727
0.95210 1.12076 2.52247 0.002070 -0.017578 -0.005936
1.89314 2.93082 1.70904 0.007839 -0.015722 0.007328
0.88183 5.99330 2.57623 0.008708 0.005166 -0.000980
1.99364 7.70856 1.66965 0.000423 -0.011991 0.021349
5.71907 0.84666 2.54068 0.003812 -0.014099 -0.021126
6.66177 2.60193 1.68657 0.002196 -0.011472 0.011865
5.72170 5.71592 2.54705 0.013687 0.015381 -0.002007
6.71525 7.45201 1.67072 0.006426 -0.016632 0.016383
5.98187 2.26483 13.18516 0.041417 -0.028985 -0.022702
0.79302 0.17396 14.48976 0.026100 0.000633 0.007547
7.50058 8.37971 16.29006 -0.016505 -0.005852 0.024673
1.42369 2.60832 15.76626 0.021910 -0.012124 -0.000043
1.06079 6.00739 15.35036 0.029418 0.017151 0.014120
7.95605 4.86029 17.95232 2.821560 2.072043 0.889262
5.27228 5.51469 18.91102 3.500445 -2.452259 7.546701
3.57109 6.79118 16.67570 1.588769 -3.893714 -3.866689
-----------------------------------------------------------------------------------
total drift: 0.020257 -0.001962 0.047315
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -843.5159626867 eV
energy without entropy= -843.5275585399 energy(sigma->0) = -843.51982797
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.985 0.502 2.116
4 0.627 0.982 0.503 2.113
5 0.623 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.608 0.931 0.474 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.991 0.505 2.128
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.975 0.508 2.102
14 0.627 0.998 0.527 2.153
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.047
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.942 0.467 2.027
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.599 0.892 0.433 1.924
29 0.623 0.950 0.468 2.041
30 0.626 0.977 0.497 2.100
31 0.627 0.955 0.482 2.064
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.235 2.980 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 2.996 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.239 2.991 0.006 4.236
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.235
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.239
62 1.242 2.953 0.006 4.201
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.241 2.952 0.007 4.200
77 1.231 3.005 0.005 4.241
78 1.242 2.972 0.007 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.967 0.004 4.200
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.237 2.959 0.006 4.202
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.240 2.983 0.007 4.229
93 1.231 3.007 0.005 4.242
94 1.250 2.860 0.006 4.117
95 1.231 3.015 0.005 4.251
96 1.247 2.981 0.011 4.238
97 1.243 2.955 0.011 4.209
98 1.247 2.954 0.011 4.212
99 1.243 2.965 0.010 4.218
100 1.241 3.062 0.012 4.315
101 1.261 2.903 0.013 4.177
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.171 0.008 0.001 0.180
116 0.201 0.010 0.001 0.212
117 0.098 0.002 0.000 0.100
--------------------------------------------------
tot 108.19 239.32 16.14 363.65
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): 1021.430
User time (sec): 829.235
System time (sec): 192.196
Elapsed time (sec): 1021.633
Maximum memory used (kb): 944472.
Average memory used (kb): N/A
Minor page faults: 302036
Major page faults: 0
Voluntary context switches: 21639