iterations/neb0_image08_iter5_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 20:52:41
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 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.319 0.597 0.615- 39 1.63 99 1.63 51 1.64 94 1.67
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 0.813 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 0.817 0.657 0.653- 97 1.64 92 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 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.545 0.215 0.653- 95 1.60 78 1.62 96 1.64 76 1.67
31 0.616 0.488 0.717- 100 1.62 95 1.63 92 1.64 101 1.96
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 1.63 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 0.192 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- 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 0.933 0.545 0.677- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.782 0.200 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.668 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 0.674 0.570 0.661- 24 1.64 31 1.64
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.399 0.618 0.677- 117 1.09 10 1.67
95 0.568 0.333 0.699- 30 1.60 31 1.63
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 0.741 0.445 0.759- 115 0.96 31 1.62
101 0.502 0.593 0.771- 116 1.05 31 1.96
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 0.619- 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 0.616 0.655- 99 0.98
115 0.818 0.503 0.767- 100 0.96
116 0.543 0.565 0.810- 101 1.05
117 0.368 0.691 0.710- 94 1.09
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
0.304167270 0.089257970 0.609311280
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.340976700 0.349808490 0.537081710
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.319284830 0.597045550 0.614848290
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340355550 0.840781850 0.538809720
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812749500 0.121681110 0.616541940
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832805760 0.353605540 0.536150200
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.816594910 0.657463210 0.652507600
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835708790 0.856244520 0.545098800
0.964654320 0.388423420 0.650577350
0.544837030 0.215472020 0.652536150
0.615567940 0.488284880 0.717116350
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.306503200 0.188193230 0.552800100
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354394550 0.440740660 0.595400390
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192427000 0.406012960 0.514402960
0.261885800 0.073200270 0.356510000
0.151046880 0.074789320 0.636949400
0.008559350 0.147641230 0.336342060
0.896069610 0.231060190 0.657666650
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.374884790 0.687972600 0.560524960
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372431100 0.943184060 0.592020570
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181541640 0.867389450 0.519756980
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.932766660 0.544692400 0.677189360
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781574390 0.200260740 0.555813960
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.915518510 0.429820920 0.586283180
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700612080 0.436883770 0.514697710
0.753356380 0.100451130 0.360046030
0.668114160 0.096013820 0.651346840
0.502812360 0.188906410 0.338139770
0.394835330 0.148302820 0.663179020
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.825858910 0.719034490 0.586565910
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885597020 0.978380440 0.593394610
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688164970 0.908427300 0.519433070
0.770772090 0.624976230 0.359995680
0.674209530 0.570468710 0.661154780
0.514737690 0.684396840 0.334435130
0.399442700 0.617651410 0.677399050
0.567755660 0.333230410 0.699414580
0.544293390 0.275680530 0.586990160
0.830904740 0.781633780 0.699146760
0.120857130 0.365095830 0.672166760
0.161397650 0.649807350 0.622647990
0.740820260 0.444716760 0.758527580
0.502243670 0.592957920 0.770706070
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
0.613966920 0.232185860 0.562673600
0.081435670 0.017704560 0.618520120
0.769636110 0.859830920 0.695323490
0.146235820 0.267740210 0.673055430
0.109356310 0.616374190 0.655454510
0.818073540 0.502620210 0.766918800
0.542857730 0.565079240 0.810491020
0.368272650 0.690640940 0.710037160
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
0.30416727 0.08925797 0.60931128
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34097670 0.34980849 0.53708171
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31928483 0.59704555 0.61484829
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34035555 0.84078185 0.53880972
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81274950 0.12168111 0.61654194
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83280576 0.35360554 0.53615020
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81659491 0.65746321 0.65250760
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83570879 0.85624452 0.54509880
0.96465432 0.38842342 0.65057735
0.54483703 0.21547202 0.65253615
0.61556794 0.48828488 0.71711635
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30650320 0.18819323 0.55280010
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35439455 0.44074066 0.59540039
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19242700 0.40601296 0.51440296
0.26188580 0.07320027 0.35651000
0.15104688 0.07478932 0.63694940
0.00855935 0.14764123 0.33634206
0.89606961 0.23106019 0.65766665
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37488479 0.68797260 0.56052496
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37243110 0.94318406 0.59202057
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18154164 0.86738945 0.51975698
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.93276666 0.54469240 0.67718936
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78157439 0.20026074 0.55581396
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91551851 0.42982092 0.58628318
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70061208 0.43688377 0.51469771
0.75335638 0.10045113 0.36004603
0.66811416 0.09601382 0.65134684
0.50281236 0.18890641 0.33813977
0.39483533 0.14830282 0.66317902
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82585891 0.71903449 0.58656591
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88559702 0.97838044 0.59339461
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68816497 0.90842730 0.51943307
0.77077209 0.62497623 0.35999568
0.67420953 0.57046871 0.66115478
0.51473769 0.68439684 0.33443513
0.39944270 0.61765141 0.67739905
0.56775566 0.33323041 0.69941458
0.54429339 0.27568053 0.58699016
0.83090474 0.78163378 0.69914676
0.12085713 0.36509583 0.67216676
0.16139765 0.64980735 0.62264799
0.74082026 0.44471676 0.75852758
0.50224367 0.59295792 0.77070607
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
0.61396692 0.23218586 0.56267360
0.08143567 0.01770456 0.61852012
0.76963611 0.85983092 0.69532349
0.14623582 0.26774021 0.67305543
0.10935631 0.61637419 0.65545451
0.81807354 0.50262021 0.76691880
0.54285773 0.56507924 0.81049102
0.36827265 0.69064094 0.71003716
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96390321 0.86975822 14.27474969
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32258608 3.40864587 12.58257844
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.11121355 5.81780289 14.40446899
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31653339 8.19284740 12.62306170
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.91969121 1.18569967 14.44414728
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11512582 3.44564554 12.56075532
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.95716211 6.40653191 15.28673925
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14341388 8.34352060 12.77040025
9.39990038 3.78492210 15.24151797
5.30906637 2.09962831 15.28740811
5.99829099 4.75800412 16.80037237
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.98666526 1.83381505 12.95082385
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45333390 4.29471803 13.94884981
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87507026 3.95632021 12.05126794
2.55189904 0.71328685 8.35220220
1.47184913 0.72877107 14.92224672
0.08340505 1.43866339 7.87971415
8.73158902 2.25152443 15.40760382
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65299736 6.70382517 13.13179939
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.62908782 9.19068730 13.86966847
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76899983 8.45212037 12.17670021
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.08917682 5.30765705 15.86497563
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61591096 1.95140473 13.02143159
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92110533 4.18831259 13.73525473
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82698830 4.25713526 12.05817325
7.34094564 0.97882796 8.43504318
6.51031817 0.93558939 15.25954534
4.89956454 1.84076451 7.92183033
3.84740180 1.44511013 15.53674586
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.04743349 7.00650216 13.74187844
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.62954075 9.53365209 13.90185904
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70569968 8.85200631 12.16911175
7.51064989 6.08996838 8.43386359
6.56971341 5.55882966 15.48932262
5.01576877 6.66898182 7.83503921
3.89229749 6.01859299 15.86988818
5.53239283 3.24710375 16.38566097
5.30376897 2.68631930 13.75181763
8.09660168 7.61648968 16.37938657
1.17767055 3.55761060 15.74730776
1.57271035 6.33193076 14.58719786
7.21878968 4.33346242 17.77054142
4.89402304 5.77797172 18.05585518
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
5.98269014 2.26249332 13.18213705
0.79353523 0.17251890 14.49049144
7.49958054 8.37846763 16.28981622
1.42496863 2.60894628 15.76812724
1.06560288 6.00614735 15.35577851
7.97157036 4.89769216 17.96712823
5.28977944 5.50631294 18.98792426
3.58856655 6.72982632 16.63452337
--------------------------------------------------------------------------------------------------------
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) : 0.4230238E+04 (-0.2385346E+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 = 46118.39165267
-Hartree energ DENC = -76237.90874313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.24906415
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02132048
eigenvalues EBANDS = -1922.57518199
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.23802858 eV
energy without entropy = 4230.21670810 energy(sigma->0) = 4230.23092176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) :-0.4654408E+04 (-0.4554507E+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 = 46118.39165267
-Hartree energ DENC = -76237.90874313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.24906415
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01346608
eigenvalues EBANDS = -6576.97503255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.16967637 eV
energy without entropy = -424.18314246 energy(sigma->0) = -424.17416507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5169699E+03 (-0.5146766E+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 = 46118.39165267
-Hartree energ DENC = -76237.90874313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.24906415
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162721
eigenvalues EBANDS = -7093.94306908
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.13955177 eV
energy without entropy = -941.15117898 energy(sigma->0) = -941.14342751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1248177E+02 (-0.1243418E+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 = 46118.39165267
-Hartree energ DENC = -76237.90874313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.24906415
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -7106.42481068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.62132476 eV
energy without entropy = -953.63292059 energy(sigma->0) = -953.62519004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4124083E+00 (-0.4118664E+00)
number of electron 560.0000432 magnetization
augmentation part 51.8348388 magnetization
Broyden mixing:
rms(total) = 0.81103E+01 rms(broyden)= 0.81047E+01
rms(prec ) = 0.84225E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46118.39165267
-Hartree energ DENC = -76237.90874313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.24906415
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -7106.83721894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.03373302 eV
energy without entropy = -954.04532885 energy(sigma->0) = -954.03759830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1078191E+03 (-0.4706116E+02)
number of electron 560.0000358 magnetization
augmentation part 42.1629114 magnetization
Broyden mixing:
rms(total) = 0.37591E+01 rms(broyden)= 0.37568E+01
rms(prec ) = 0.37920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1314
1.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46118.39165267
-Hartree energ DENC = -77550.39768367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.97468182
PAW double counting = 45821.42251025 -45424.70237777
entropy T*S EENTRO = 0.01159612
eigenvalues EBANDS = -5746.63218092
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21463050 eV
energy without entropy = -846.22622662 energy(sigma->0) = -846.21849588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4833037E+00 (-0.1432064E+01)
number of electron 560.0000356 magnetization
augmentation part 41.5104525 magnetization
Broyden mixing:
rms(total) = 0.14605E+01 rms(broyden)= 0.14603E+01
rms(prec ) = 0.14889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
1.2749 1.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46118.39165267
-Hartree energ DENC = -77761.88170485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.80465787
PAW double counting = 65308.79295710 -64911.67226377
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -5545.89539313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73132679 eV
energy without entropy = -845.74292312 energy(sigma->0) = -845.73519223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3512907E+00 (-0.9289070E-01)
number of electron 560.0000358 magnetization
augmentation part 41.7089535 magnetization
Broyden mixing:
rms(total) = 0.59784E+00 rms(broyden)= 0.59782E+00
rms(prec ) = 0.61569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5605
1.0853 1.0853 2.5108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46118.39165267
-Hartree energ DENC = -77866.80352359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.81327561
PAW double counting = 75284.30879072 -74887.24840892
entropy T*S EENTRO = 0.01159617
eigenvalues EBANDS = -5444.57058974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.38003609 eV
energy without entropy = -845.39163226 energy(sigma->0) = -845.38390148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6495658E-01 (-0.4247703E-01)
number of electron 560.0000357 magnetization
augmentation part 41.6403613 magnetization
Broyden mixing:
rms(total) = 0.88949E-01 rms(broyden)= 0.88905E-01
rms(prec ) = 0.10144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4850
2.5120 1.3648 1.0315 1.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46118.39165267
-Hartree energ DENC = -78000.16704453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.67598833
PAW double counting = 83161.62942531 -82765.10143812
entropy T*S EENTRO = 0.01159609
eigenvalues EBANDS = -5316.47243025
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.31507951 eV
energy without entropy = -845.32667560 energy(sigma->0) = -845.31894487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.4396536E-02 (-0.6392831E-02)
number of electron 560.0000357 magnetization
augmentation part 41.6013357 magnetization
Broyden mixing:
rms(total) = 0.57661E-01 rms(broyden)= 0.57632E-01
rms(prec ) = 0.68609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4060
2.5542 1.7026 1.0251 1.0251 0.7227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46118.39165267
-Hartree energ DENC = -78025.88027660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.18221077
PAW double counting = 82668.01941873 -82271.45528291
entropy T*S EENTRO = 0.01159621
eigenvalues EBANDS = -5291.29717284
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.31068297 eV
energy without entropy = -845.32227918 energy(sigma->0) = -845.31454838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6543805E-02 (-0.7922100E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6109708 magnetization
Broyden mixing:
rms(total) = 0.30686E-01 rms(broyden)= 0.30681E-01
rms(prec ) = 0.42571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
2.5162 2.2517 1.0133 1.0133 1.0151 1.0151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46118.39165267
-Hartree energ DENC = -78042.54899816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35556525
PAW double counting = 82437.91317922 -82041.25862857
entropy T*S EENTRO = 0.01159625
eigenvalues EBANDS = -5274.88567682
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.30413917 eV
energy without entropy = -845.31573541 energy(sigma->0) = -845.30800458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.5354474E-02 (-0.6158156E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6113801 magnetization
Broyden mixing:
rms(total) = 0.12276E-01 rms(broyden)= 0.12265E-01
rms(prec ) = 0.24081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
3.0273 2.5119 1.1607 1.1607 0.9144 0.9456 0.9456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46118.39165267
-Hartree energ DENC = -78062.95090878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.49924512
PAW double counting = 82144.58894637 -81747.86892027
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -5254.68756705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.29878470 eV
energy without entropy = -845.31038096 energy(sigma->0) = -845.30265012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.3965226E-03 (-0.4840083E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6163888 magnetization
Broyden mixing:
rms(total) = 0.14310E-01 rms(broyden)= 0.14303E-01
rms(prec ) = 0.19339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5091
3.0705 2.5372 1.3204 1.1296 1.1296 1.0915 0.8971 0.8971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46118.39165267
-Hartree energ DENC = -78082.45395228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.60169199
PAW double counting = 82034.27872483 -81637.50549470
entropy T*S EENTRO = 0.01159651
eigenvalues EBANDS = -5235.33977818
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.29838817 eV
energy without entropy = -845.30998468 energy(sigma->0) = -845.30225368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3502944E-02 (-0.3387192E-03)
number of electron 560.0000358 magnetization
augmentation part 41.6142061 magnetization
Broyden mixing:
rms(total) = 0.90218E-02 rms(broyden)= 0.90111E-02
rms(prec ) = 0.12611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4876
3.2623 2.5397 1.6955 1.0590 0.8503 1.0192 1.0192 0.9717 0.9717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46118.39165267
-Hartree energ DENC = -78092.55745619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63243852
PAW double counting = 82111.55009015 -81714.78720770
entropy T*S EENTRO = 0.01159669
eigenvalues EBANDS = -5225.26017626
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.30189112 eV
energy without entropy = -845.31348781 energy(sigma->0) = -845.30575668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3196354E-02 (-0.5868426E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6131110 magnetization
Broyden mixing:
rms(total) = 0.45280E-02 rms(broyden)= 0.45252E-02
rms(prec ) = 0.72520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7454
5.1158 2.8054 2.4733 1.0743 1.0743 1.0898 1.0898 0.8757 0.9276 0.9276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46118.39165267
-Hartree energ DENC = -78100.23486010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.65865700
PAW double counting = 82152.99247587 -81756.23081364
entropy T*S EENTRO = 0.01159683
eigenvalues EBANDS = -5217.61096708
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.30508747 eV
energy without entropy = -845.31668430 energy(sigma->0) = -845.30895308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4078779E-02 (-0.8694835E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6117281 magnetization
Broyden mixing:
rms(total) = 0.37364E-02 rms(broyden)= 0.37330E-02
rms(prec ) = 0.44076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7636
5.8330 2.8151 2.4947 1.0673 1.0673 1.2461 1.0131 1.0131 1.0982 0.8758
0.8758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46118.39165267
-Hartree energ DENC = -78109.11838412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.67835016
PAW double counting = 82204.75133695 -81807.99489171
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -5208.74599827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.30916625 eV
energy without entropy = -845.32076334 energy(sigma->0) = -845.31303195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1311337E-02 (-0.2914404E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6115151 magnetization
Broyden mixing:
rms(total) = 0.26688E-02 rms(broyden)= 0.26668E-02
rms(prec ) = 0.31213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7052
6.1048 2.8121 2.4813 1.6089 1.0837 1.0837 1.0202 1.0202 0.9757 0.9757
0.8426 0.4531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46118.39165267
-Hartree energ DENC = -78110.26855235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.67627405
PAW double counting = 82190.93046930 -81794.17403107
entropy T*S EENTRO = 0.01159717
eigenvalues EBANDS = -5207.59505835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.31047759 eV
energy without entropy = -845.32207475 energy(sigma->0) = -845.31434331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.7346538E-03 (-0.3279473E-05)
number of electron 560.0000357 magnetization
augmentation part 41.6117778 magnetization
Broyden mixing:
rms(total) = 0.17212E-02 rms(broyden)= 0.17209E-02
rms(prec ) = 0.20816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8086
6.8673 2.9547 2.5408 2.2766 0.9619 0.9619 1.0837 1.0837 1.0256 1.0256
0.9328 0.8986 0.8986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46118.39165267
-Hartree energ DENC = -78110.66965136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.67181699
PAW double counting = 82177.87106589 -81781.11374314
entropy T*S EENTRO = 0.01159719
eigenvalues EBANDS = -5207.19112148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.31121224 eV
energy without entropy = -845.32280943 energy(sigma->0) = -845.31507797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.7383807E-03 (-0.4044661E-05)
number of electron 560.0000357 magnetization
augmentation part 41.6121450 magnetization
Broyden mixing:
rms(total) = 0.79403E-03 rms(broyden)= 0.79338E-03
rms(prec ) = 0.96958E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8673
7.5853 3.5680 2.6379 2.4465 1.3416 1.0393 1.0393 1.0376 1.0376 0.9901
0.9177 0.9177 0.7918 0.7918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46118.39165267
-Hartree energ DENC = -78111.08079709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.66670020
PAW double counting = 82172.31710993 -81775.55955489
entropy T*S EENTRO = 0.01159723
eigenvalues EBANDS = -5206.77582966
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.31195062 eV
energy without entropy = -845.32354785 energy(sigma->0) = -845.31581636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.2085316E-03 (-0.2713011E-05)
number of electron 560.0000357 magnetization
augmentation part 41.6122513 magnetization
Broyden mixing:
rms(total) = 0.55211E-03 rms(broyden)= 0.55121E-03
rms(prec ) = 0.63095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8577
7.8846 3.7690 2.7116 2.4359 1.4313 1.1055 1.1055 1.0013 1.0013 1.0199
1.0199 0.8905 0.8905 0.7990 0.7990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46118.39165267
-Hartree energ DENC = -78111.19973987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.66611917
PAW double counting = 82172.31407026 -81775.55668638
entropy T*S EENTRO = 0.01159723
eigenvalues EBANDS = -5206.65634323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.31215915 eV
energy without entropy = -845.32375638 energy(sigma->0) = -845.31602489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5212218E-04 (-0.6868346E-06)
number of electron 560.0000357 magnetization
augmentation part 41.6121643 magnetization
Broyden mixing:
rms(total) = 0.47125E-03 rms(broyden)= 0.47114E-03
rms(prec ) = 0.51785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8509
7.8265 3.9485 2.7938 2.4349 1.8604 1.1748 1.1748 1.0062 1.0062 1.0332
1.0332 0.9318 0.9318 0.8100 0.8241 0.8241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46118.39165267
-Hartree energ DENC = -78111.19847646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.66752191
PAW double counting = 82173.45261196 -81776.69497702
entropy T*S EENTRO = 0.01159722
eigenvalues EBANDS = -5206.65931255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.31221127 eV
energy without entropy = -845.32380850 energy(sigma->0) = -845.31607702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2835760E-04 (-0.2278738E-06)
number of electron 560.0000357 magnetization
augmentation part 41.6121672 magnetization
Broyden mixing:
rms(total) = 0.31094E-03 rms(broyden)= 0.31090E-03
rms(prec ) = 0.34151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8808
8.0964 4.4363 2.8780 2.4515 2.1738 1.0535 1.0535 1.0674 1.0674 1.1000
1.1000 1.0957 0.9629 0.9122 0.9122 0.8068 0.8068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46118.39165267
-Hartree energ DENC = -78111.17130586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.66796790
PAW double counting = 82174.35162466 -81777.59352453
entropy T*S EENTRO = 0.01159723
eigenvalues EBANDS = -5206.68742269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.31223963 eV
energy without entropy = -845.32383686 energy(sigma->0) = -845.31610537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1284091E-04 (-0.1391871E-06)
number of electron 560.0000357 magnetization
augmentation part 41.6121192 magnetization
Broyden mixing:
rms(total) = 0.16334E-03 rms(broyden)= 0.16326E-03
rms(prec ) = 0.18114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8817
8.0247 4.6942 2.9076 2.4891 2.0028 2.0028 1.0422 1.0422 1.1337 1.1337
1.0809 1.0809 0.9625 0.9625 0.9244 0.8020 0.7920 0.7920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46118.39165267
-Hartree energ DENC = -78111.17322772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.66869729
PAW double counting = 82175.03490022 -81778.27672420
entropy T*S EENTRO = 0.01159724
eigenvalues EBANDS = -5206.68631896
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.31225247 eV
energy without entropy = -845.32384971 energy(sigma->0) = -845.31611822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3648594E-05 (-0.7245807E-07)
number of electron 560.0000357 magnetization
augmentation part 41.6121192 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46118.39165267
-Hartree energ DENC = -78111.17572743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.66889846
PAW double counting = 82174.87473585 -81778.11663578
entropy T*S EENTRO = 0.01159724
eigenvalues EBANDS = -5206.68394811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.31225612 eV
energy without entropy = -845.32385336 energy(sigma->0) = -845.31612187
--------------------------------------------------------------------------------------------------------
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 -90.2019 2 -90.2453 3 -90.0804 4 -90.0024 5 -89.9631
6 -90.2203 7 -90.2437 8 -90.1103 9 -90.1966 10 -89.7136
11 -89.9790 12 -90.2714 13 -90.2087 14 -90.0332 15 -90.3387
16 -90.2244 17 -90.9394 18 -90.0166 19 -90.2396 20 -90.1902
21 -90.2509 22 -90.1389 23 -90.1281 24 -90.5230 25 -89.9979
26 -90.4065 27 -90.1869 28 -91.0678 29 -90.6172 30 -90.3389
31 -90.4375 32 -75.5141 33 -76.1673 34 -76.1237 35 -75.9006
36 -76.5294 37 -76.0031 38 -76.1204 39 -75.6742 40 -76.0859
41 -76.1226 42 -76.0928 43 -75.6501 44 -76.1124 45 -76.1761
46 -76.1184 47 -76.4649 48 -75.5418 49 -75.9121 50 -76.0802
51 -75.8479 52 -76.5086 53 -76.1077 54 -76.1322 55 -76.0523
56 -76.0752 57 -76.1245 58 -76.0744 59 -76.1690 60 -76.0553
61 -76.0188 62 -76.2934 63 -75.5434 64 -76.3491 65 -76.1073
66 -76.6968 67 -76.5783 68 -76.2925 69 -76.0888 70 -76.3777
71 -76.0956 72 -76.1964 73 -76.0778 74 -76.3615 75 -76.1817
76 -76.4992 77 -76.2084 78 -76.1531 79 -75.5711 80 -75.9817
81 -76.0707 82 -76.4083 83 -76.5704 84 -76.1073 85 -76.1282
86 -76.7399 87 -76.0753 88 -76.3746 89 -76.0620 90 -76.2831
91 -76.1021 92 -76.1246 93 -76.1179 94 -75.6626 95 -76.3038
96 -76.1533 97 -76.1364 98 -76.1143 99 -75.5924 100 -75.8449
101 -75.0488 102 -39.0025 103 -40.7526 104 -39.0414 105 -40.7221
106 -39.0137 107 -40.7925 108 -39.0475 109 -40.7858 110 -40.1866
111 -40.1753 112 -40.3810 113 -39.9622 114 -39.6805 115 -40.2677
116 -38.4945 117 -38.9183
E-fermi : -1.5828 XC(G=0): -6.1414 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.6140 2.00000
4 -21.5824 2.00000
5 -21.5188 2.00000
6 -21.4336 2.00000
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202 -4.2473 2.00000
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205 -4.2095 2.00000
206 -4.1949 2.00000
207 -4.1546 2.00000
208 -4.1382 2.00000
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213 -3.9986 2.00000
214 -3.9571 2.00000
215 -3.9293 2.00000
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248 -3.2254 2.00000
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250 -3.1575 2.00000
251 -3.1358 2.00000
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253 -3.1040 2.00000
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255 -3.0543 2.00000
256 -3.0494 2.00000
257 -3.0351 2.00000
258 -3.0264 2.00000
259 -3.0040 2.00000
260 -2.9799 2.00000
261 -2.9741 2.00000
262 -2.9547 2.00000
263 -2.9418 2.00000
264 -2.9121 2.00000
265 -2.8482 2.00000
266 -2.8307 2.00000
267 -2.7892 2.00000
268 -2.7674 2.00000
269 -2.7188 2.00000
270 -2.6828 2.00000
271 -2.6571 2.00000
272 -2.6317 2.00000
273 -2.6075 2.00000
274 -2.5476 2.00000
275 -2.5264 2.00000
276 -2.4865 2.00000
277 -2.4739 2.00000
278 -2.3787 2.00000
279 -2.3295 2.00000
280 -1.7512 2.00018
281 2.6658 -0.00000
282 3.0657 -0.00000
283 3.5778 -0.00000
284 3.9100 0.00000
285 4.3411 0.00000
286 4.3616 0.00000
287 4.4428 0.00000
288 4.5829 0.00000
289 4.6251 0.00000
290 4.8121 0.00000
291 4.8559 0.00000
292 5.0080 0.00000
293 5.0672 0.00000
294 5.1896 0.00000
295 5.2499 0.00000
296 5.2574 0.00000
297 5.3370 0.00000
298 5.3887 0.00000
299 5.4546 0.00000
300 5.5129 0.00000
301 5.5336 0.00000
302 5.6545 0.00000
303 5.7563 0.00000
304 5.8102 0.00000
305 5.8979 0.00000
306 5.9430 0.00000
307 6.0015 0.00000
308 6.0969 0.00000
309 6.1466 0.00000
310 6.1765 0.00000
311 6.2025 0.00000
312 6.2476 0.00000
313 6.2646 0.00000
314 6.3292 0.00000
315 6.3507 0.00000
316 6.3700 0.00000
317 6.4302 0.00000
318 6.4403 0.00000
319 6.4820 0.00000
320 6.5167 0.00000
321 6.5454 0.00000
322 6.5713 0.00000
323 6.6003 0.00000
324 6.6322 0.00000
325 6.6897 0.00000
326 6.7141 0.00000
327 6.7568 0.00000
328 6.7845 0.00000
329 6.7960 0.00000
330 6.8311 0.00000
331 6.8648 0.00000
332 6.8698 0.00000
333 6.9019 0.00000
334 6.9235 0.00000
335 6.9642 0.00000
336 7.0149 0.00000
337 7.0418 0.00000
338 7.0644 0.00000
339 7.1287 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7151 2.00000
3 -21.6800 2.00000
4 -21.6093 2.00000
5 -21.5320 2.00000
6 -21.4691 2.00000
7 -21.4546 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
19.197 26.789 -0.002 -0.001 -0.001 -0.003 -0.002 -0.002
26.789 37.388 -0.003 -0.001 -0.001 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.985 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.984 -0.000
-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.984
-0.003 -0.005 7.985 -0.000 0.000 14.901 -0.001 0.000
-0.002 -0.003 -0.000 7.984 -0.000 -0.001 14.900 -0.001
-0.002 -0.003 0.000 -0.000 7.984 0.000 -0.001 14.901
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
-0.082 0.047 -1.968 -0.015 0.045 0.667 0.005 -0.017
-0.007 0.004 -0.015 -2.146 -0.009 0.005 0.735 0.003
-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 57559.16202 57728.19322-69169.15247 24.77979 291.64994 -186.71856
Hartree 67663.77363 67421.32597-56973.89432 33.15680 311.24442 -101.92347
E(xc) -2609.93026 -2607.92645 -2609.64453 0.80571 -0.04397 -0.44281
Local ************************118244.40144 -34.55957 -610.43240 252.31090
n-local -801.87144 -792.11899 -777.03783 -9.15259 -2.40670 -1.26403
augment 336.84961 330.24204 328.74875 -0.12106 0.48168 2.59415
Kinetic 10556.83475 10451.36273 10425.29020 -4.73057 5.85520 39.08033
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1443274 -29.0541932 -47.6915760 10.1785047 -3.6518445 3.6365148
in kB -12.3480584 -20.9260396 -34.3494588 7.3309829 -2.6302104 2.6191694
external PRESSURE = -22.5411856 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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0.753E+02 -.146E+03 -.685E+03 -.869E+02 0.169E+03 0.658E+03 0.115E+02 -.229E+02 0.262E+02 -.299E-03 0.118E-03 0.610E-03
-.997E+02 0.904E+02 -.933E+03 0.938E+02 -.125E+03 0.944E+03 0.665E+01 0.338E+02 -.108E+02 0.246E-03 -.314E-03 0.515E-03
0.118E+03 -.122E+03 -.817E+03 -.142E+03 0.140E+03 0.800E+03 0.266E+02 -.209E+02 0.164E+02 -.449E-04 -.242E-03 0.311E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 -.386E-04 -.151E-03 -.506E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.501E-05 -.464E-04 -.120E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 -.426E-04 -.681E-04 0.276E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.496E-05 0.109E-03 -.107E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 -.419E-04 -.131E-03 -.898E-05
-.409E+02 -.153E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.646E-04 -.493E-04 -.112E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.328E+00 -.550E-04 -.894E-04 0.595E-04
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.633E-04 0.109E-03 -.931E-04
-.277E+02 0.389E+02 -.270E+02 0.330E+02 -.422E+02 0.222E+02 -.532E+01 0.327E+01 0.473E+01 0.586E-04 -.540E-04 0.299E-04
0.451E+02 0.542E+02 -.947E+02 -.508E+02 -.589E+02 0.913E+02 0.576E+01 0.463E+01 0.340E+01 -.340E-04 0.120E-04 0.692E-04
0.485E+02 -.745E+02 -.146E+03 -.535E+02 0.811E+02 0.145E+03 0.500E+01 -.660E+01 0.521E+00 0.558E-04 -.560E-04 0.787E-04
-.258E+02 0.743E+02 -.160E+03 0.281E+02 -.821E+02 0.160E+03 -.222E+01 0.779E+01 -.289E+00 -.355E-04 0.426E-04 0.154E-03
0.251E+02 -.434E+01 -.193E+03 -.295E+02 0.178E+01 0.200E+03 0.439E+01 0.258E+01 -.633E+01 -.151E-04 0.381E-05 0.988E-04
-.805E+02 -.462E+02 -.167E+03 0.875E+02 0.514E+02 0.169E+03 -.689E+01 -.486E+01 -.187E+01 -.547E-04 -.114E-03 0.134E-04
-.131E+02 0.675E+01 -.177E+03 0.145E+02 -.760E+01 0.180E+03 -.223E+01 0.153E+01 -.560E+01 0.444E-05 -.620E-04 -.391E-04
0.341E+02 -.705E+02 -.187E+03 -.344E+02 0.713E+02 0.189E+03 0.134E+01 -.352E+01 -.408E+01 -.191E-05 0.618E-05 0.111E-03
-----------------------------------------------------------------------------------------------
-.812E+02 -.893E+02 0.452E+02 -.576E-12 0.369E-12 -.483E-12 0.812E+02 0.893E+02 -.451E+02 0.409E-03 -.139E-02 0.278E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.010024 0.071860 0.173676
3.58959 1.21708 7.20073 -0.065674 -0.054795 0.022156
2.96390 0.86976 14.27475 -0.006323 0.019130 0.038224
0.92656 3.88259 3.51145 -0.009828 -0.029310 0.055543
0.85831 3.73111 10.84176 -0.155169 0.371980 -0.495813
3.37277 3.62283 5.36114 -0.002912 0.012545 0.004882
3.32259 3.40865 12.58258 -0.021588 -0.020451 0.008255
1.20356 6.15965 8.95365 -0.091560 -0.185010 0.275216
3.64701 6.09212 7.18926 -0.003944 0.003127 0.124317
3.11121 5.81780 14.40447 0.244375 0.266824 0.783569
1.05408 8.74028 3.43899 0.002985 0.006561 0.054223
0.80825 8.54511 10.86511 0.276834 -0.108343 0.001597
3.45220 8.50379 5.35799 -0.013520 -0.030267 -0.000915
3.31653 8.19285 12.62306 -0.038721 0.078763 0.012651
6.03615 1.69686 9.06506 0.028441 -0.048630 -0.108535
8.42030 0.97298 7.22532 0.068599 -0.018312 -0.009481
7.91969 1.18570 14.44415 -0.009412 0.067930 0.073275
5.76205 3.60490 3.48479 0.046289 -0.013381 0.087816
5.79472 4.14746 10.80471 -0.243618 0.821219 -0.164316
8.20043 3.39586 5.38124 0.029134 0.034619 0.002652
8.11513 3.44565 12.56076 -0.055939 -0.010333 0.035697
6.10805 6.62384 9.02796 -0.067144 -0.061611 0.196792
8.48264 5.90085 7.15209 0.044015 0.030697 0.101400
7.95716 6.40653 15.28674 0.023016 -0.055197 0.034237
5.83325 8.48218 3.46283 0.040472 0.002717 0.092077
5.69748 9.02149 10.85720 0.333273 -0.656973 0.671296
8.29882 8.29484 5.30974 0.006911 0.007383 -0.010574
8.14341 8.34352 12.77040 -0.006420 0.036753 0.018988
9.39990 3.78492 15.24152 -0.049527 0.003291 -0.039484
5.30907 2.09963 15.28741 -0.024956 -0.071041 -0.058220
5.99829 4.75800 16.80037 -2.120678 1.713180 2.012146
0.64439 0.17696 2.42622 -0.012451 -0.005442 -0.013502
0.74100 0.30869 10.27768 -0.128785 0.036142 -0.132250
2.88448 2.37469 6.29324 -0.001394 0.031243 -0.007924
2.98667 1.83382 12.95082 0.007305 0.005788 -0.025672
1.45151 2.64674 2.52576 0.005368 0.029197 -0.021679
1.46876 2.72366 9.72716 -0.021760 -0.154318 -0.124347
4.02164 4.79926 6.28100 0.019157 -0.095576 -0.046330
3.45333 4.29472 13.94885 0.040000 0.348652 0.288580
4.47974 3.03892 4.31776 0.042170 -0.019529 -0.034269
4.31661 3.68215 11.26569 -0.469926 -0.665814 1.322624
2.11706 4.27240 4.55941 -0.053717 0.020716 -0.024505
1.87507 3.95632 12.05127 0.009131 0.024295 -0.023461
2.55190 0.71329 8.35220 0.045649 -0.003068 -0.058147
1.47185 0.72877 14.92225 0.008527 0.006204 0.007600
0.08341 1.43866 7.87971 -0.047327 0.022117 -0.073589
8.73159 2.25152 15.40760 -0.016280 0.047838 0.012889
0.44175 5.09899 2.57529 -0.010267 -0.000767 -0.006989
0.63773 5.16482 10.10864 -0.220032 0.137173 -0.409332
2.95125 7.26048 6.28911 -0.016640 0.068698 -0.049253
3.65300 6.70383 13.13180 0.023569 -0.167769 0.125926
1.56248 7.45987 2.50371 0.003568 -0.014997 -0.017031
1.35048 7.61258 9.66019 -0.030548 0.087133 -0.003367
4.05657 9.69745 6.29069 0.020732 -0.050000 -0.021822
3.62909 9.19069 13.86967 0.007530 -0.005871 -0.015705
4.59099 7.91576 4.35308 0.037344 0.002453 -0.016142
4.23281 8.50859 11.33557 0.410148 0.243314 -0.475807
2.22236 9.13945 4.50719 -0.040385 0.021869 -0.018590
1.76900 8.45212 12.17670 0.002811 -0.001289 -0.013146
2.64685 5.65476 8.40204 0.064298 0.023105 -0.101106
0.22681 6.28753 7.66557 -0.027090 0.055412 -0.101880
9.08918 5.30766 15.86498 0.018688 -0.025705 0.093367
5.38392 9.65427 2.45359 0.011107 -0.012882 -0.023241
5.55520 0.81078 10.34841 0.095902 -0.031845 0.186795
7.91224 1.92803 6.01403 -0.026677 0.043850 -0.003198
7.61591 1.95140 13.02143 0.022266 -0.000606 -0.025403
6.28554 2.33641 2.54176 -0.010352 0.012356 -0.021341
6.36658 3.19261 9.61539 0.071486 -0.075709 0.133589
8.51294 4.36385 6.64820 -0.006106 -0.110032 -0.077592
8.92111 4.18831 13.73525 -0.003281 0.006858 -0.054149
9.44878 3.23774 4.36018 0.077340 -0.025731 -0.041814
9.16950 3.21020 11.41731 1.163050 -0.299070 -1.833344
6.92645 3.97821 4.56292 -0.069688 0.018165 -0.030559
6.82699 4.25714 12.05817 -0.011934 0.013668 -0.038053
7.34095 0.97883 8.43504 -0.068136 0.022858 0.031014
6.51032 0.93559 15.25955 0.024774 -0.028226 -0.005003
4.89956 1.84076 7.92183 0.039760 0.007573 0.033112
3.84740 1.44511 15.53675 -0.149657 -0.122378 -0.040311
5.34721 4.79373 2.48188 -0.006198 0.008027 -0.045900
5.67529 5.67096 10.26805 -0.169711 0.064755 -0.366563
7.99725 6.80777 5.89551 -0.032861 0.053945 -0.038888
8.04743 7.00650 13.74188 -0.000827 0.018545 -0.088088
6.32564 7.19929 2.52386 0.005298 0.002839 -0.020314
6.26555 8.12359 9.63228 0.001596 0.089327 -0.109153
8.61515 9.23336 6.60173 0.012139 -0.051291 -0.026716
8.62954 9.53365 13.90186 0.002642 -0.012637 -0.020671
9.54610 8.16156 4.28925 0.081127 -0.022006 -0.028382
9.07397 8.10290 11.39116 -0.810075 0.223806 1.767978
7.02883 8.89158 4.49465 -0.081821 0.048904 -0.047744
6.70570 8.85201 12.16911 -0.010935 -0.001944 -0.032037
7.51065 6.08997 8.43386 0.000486 -0.016168 -0.053130
6.56971 5.55883 15.48932 -0.446446 0.244832 -0.197034
5.01577 6.66898 7.83504 -0.024242 0.015786 -0.092892
3.89230 6.01859 15.86989 -1.074037 1.951832 1.261296
5.53239 3.24710 16.38566 -0.469909 0.466722 0.057477
5.30377 2.68632 13.75182 0.010995 0.036029 -0.112229
8.09660 7.61649 16.37939 0.026284 0.066872 0.046418
1.17767 3.55761 15.74731 0.067334 -0.017040 0.008525
1.57271 6.33193 14.58720 -0.117344 -0.005091 -0.112028
7.21879 4.33346 17.77054 0.708158 -0.514797 0.868488
4.89402 5.77797 18.05586 2.953176 -2.583412 0.270605
0.95210 1.12076 2.52247 0.001869 -0.017755 -0.005488
1.89314 2.93082 1.70904 0.007147 -0.016050 0.008485
0.88183 5.99330 2.57623 0.008190 0.004385 0.000131
1.99364 7.70856 1.66965 -0.000337 -0.011137 0.023389
5.71907 0.84666 2.54068 0.004144 -0.013815 -0.020509
6.66177 2.60193 1.68657 0.003137 -0.011885 0.012431
5.72170 5.71592 2.54705 0.013921 0.014882 -0.000366
6.71525 7.45201 1.67072 0.007547 -0.015937 0.018674
5.98269 2.26249 13.18214 0.013137 -0.010050 -0.009447
0.79354 0.17252 14.49049 0.001557 -0.003794 -0.000972
7.49958 8.37847 16.28982 0.000167 -0.004152 0.020576
1.42497 2.60895 15.76813 0.014828 -0.004919 -0.000321
1.06560 6.00615 15.35578 -0.022752 0.020033 0.019518
7.97157 4.89769 17.96713 0.191641 0.398298 0.029186
5.28978 5.50631 18.98792 -0.900193 0.672609 -2.403541
3.58857 6.72983 16.63452 1.054535 -2.673524 -2.779755
-----------------------------------------------------------------------------------
total drift: 0.016312 -0.004273 0.072691
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.3122561218 eV
energy without entropy= -845.3238533601 energy(sigma->0) = -845.31612187
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.501 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 0.607 0.930 0.474 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.966 0.482 2.074
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.122
13 0.619 0.975 0.508 2.102
14 0.627 0.999 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 0.951 0.475 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 0.560 2.231
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.939 0.464 2.021
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 0.893 0.433 1.926
29 0.622 0.951 0.469 2.042
30 0.628 0.983 0.503 2.113
31 0.612 0.887 0.417 1.916
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 1.236 2.995 0.006 4.237
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
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 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.958 0.006 4.200
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 2.988 0.006 4.234
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 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.006 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.239
62 1.241 2.952 0.006 4.200
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 2.999 0.007 4.248
71 1.230 3.006 0.005 4.240
72 1.233 3.023 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 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.973 0.007 4.223
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 2.968 0.004 4.201
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 4.189
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 4.213
91 1.231 3.007 0.005 4.244
92 1.239 2.975 0.006 4.220
93 1.231 3.007 0.005 4.242
94 1.241 2.903 0.007 4.151
95 1.230 3.002 0.005 4.236
96 1.247 2.981 0.011 4.238
97 1.243 2.957 0.011 4.210
98 1.247 2.956 0.011 4.214
99 1.244 2.964 0.010 4.218
100 1.242 2.981 0.011 4.233
101 1.266 2.798 0.008 4.072
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 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.155 0.006 0.000 0.162
116 0.139 0.004 0.000 0.143
117 0.121 0.003 0.000 0.124
--------------------------------------------------
tot 108.10 239.06 16.05 363.22
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): 1050.372
User time (sec): 858.330
System time (sec): 192.042
Elapsed time (sec): 1050.754
Maximum memory used (kb): 941340.
Average memory used (kb): N/A
Minor page faults: 307653
Major page faults: 0
Voluntary context switches: 22243