./iterations/neb0_image08_iter24_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 03:28:29
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 1.65
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.352 0.538- 39 1.63 43 1.64 35 1.66 41 1.68
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.598 0.615- 39 1.62 99 1.62 51 1.63 94 1.65
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.840 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 47 1.65 76 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.656 0.653- 92 1.64 97 1.65 82 1.67 62 1.69
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 1.72
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.221 0.653- 95 1.61 78 1.63 96 1.66 76 1.69
31 0.608 0.496 0.719- 95 1.63 100 1.64 92 1.64 101 1.70
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.305 0.189 0.553- 3 1.64 7 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.356 0.443 0.596- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.68
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.407 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 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 0.376 0.689 0.562- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.943 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 0.929 0.543 0.678- 29 1.67 24 1.69
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 0.917 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.667 0.098 0.652- 17 1.65 30 1.69
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.63 3 1.65
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 0.827 0.718 0.587- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.886 0.979 0.594- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.68
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.665 0.577 0.663- 24 1.64 31 1.64
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.401 0.617 0.676- 117 1.00 10 1.65
95 0.557 0.344 0.699- 30 1.61 31 1.63
96 0.543 0.274 0.586- 110 0.99 30 1.66
97 0.831 0.781 0.699- 112 0.97 24 1.65
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.161 0.649 0.623- 114 0.97 10 1.62
100 0.732 0.452 0.763- 115 0.96 31 1.64
101 0.507 0.583 0.766- 116 0.99 31 1.70
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 0.231 0.562- 96 0.99
111 0.081 0.017 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.147 0.268 0.673- 98 0.98
114 0.110 0.616 0.657- 99 0.97
115 0.809 0.513 0.768- 100 0.96
116 0.535 0.573 0.806- 101 0.99
117 0.369 0.676 0.708- 94 1.00
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
0.304029210 0.089072910 0.609217320
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.342303380 0.351589340 0.538045810
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.318182260 0.598093270 0.615253450
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340787050 0.840359640 0.538843930
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812517160 0.122059550 0.616791720
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832846880 0.353654710 0.536148460
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.811721810 0.655685580 0.652822190
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835822800 0.856180040 0.545165300
0.964551240 0.388366320 0.650666070
0.543690830 0.220902130 0.653213300
0.607778830 0.495818080 0.719483720
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305491060 0.189107900 0.552748390
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355531400 0.442503820 0.596314770
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.193345820 0.406506680 0.514393370
0.261885800 0.073200270 0.356510000
0.150960400 0.073976480 0.637086700
0.008559350 0.147641230 0.336342060
0.896080380 0.231401480 0.657948130
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375947410 0.688812790 0.561710100
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372912140 0.943384680 0.591851510
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.182180910 0.866616830 0.519716810
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.929473080 0.543252140 0.677907210
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.782227800 0.200190260 0.555879570
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916583640 0.429728360 0.586184410
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.701055300 0.436949940 0.514556250
0.753356380 0.100451130 0.360046030
0.666925810 0.098483450 0.651638890
0.502812360 0.188906410 0.338139770
0.395100980 0.148197300 0.663069810
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.827143380 0.718055780 0.586710900
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885567830 0.978790570 0.593525780
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688513470 0.908250270 0.519312190
0.770772090 0.624976230 0.359995680
0.665170780 0.576795850 0.662818620
0.514737690 0.684396840 0.334435130
0.401439290 0.617355330 0.676209610
0.557281640 0.344356300 0.698543060
0.543263560 0.274390560 0.586140520
0.831044990 0.781118990 0.699164380
0.120930620 0.365329480 0.672354280
0.160611730 0.649101180 0.623312440
0.732176660 0.452033480 0.762640470
0.506511970 0.582900190 0.766164490
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
0.614048050 0.230909530 0.562097450
0.081292540 0.016886380 0.618613490
0.769416790 0.859205010 0.695221430
0.146897130 0.268106220 0.673394820
0.110298520 0.616261670 0.656571150
0.809289760 0.512712600 0.767586990
0.534661920 0.573404750 0.806458120
0.368994990 0.676342900 0.708260350
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
0.30402921 0.08907291 0.60921732
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34230338 0.35158934 0.53804581
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31818226 0.59809327 0.61525345
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34078705 0.84035964 0.53884393
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81251716 0.12205955 0.61679172
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83284688 0.35365471 0.53614846
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81172181 0.65568558 0.65282219
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83582280 0.85618004 0.54516530
0.96455124 0.38836632 0.65066607
0.54369083 0.22090213 0.65321330
0.60777883 0.49581808 0.71948372
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30549106 0.18910790 0.55274839
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35553140 0.44250382 0.59631477
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19334582 0.40650668 0.51439337
0.26188580 0.07320027 0.35651000
0.15096040 0.07397648 0.63708670
0.00855935 0.14764123 0.33634206
0.89608038 0.23140148 0.65794813
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37594741 0.68881279 0.56171010
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37291214 0.94338468 0.59185151
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18218091 0.86661683 0.51971681
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92947308 0.54325214 0.67790721
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78222780 0.20019026 0.55587957
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91658364 0.42972836 0.58618441
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70105530 0.43694994 0.51455625
0.75335638 0.10045113 0.36004603
0.66692581 0.09848345 0.65163889
0.50281236 0.18890641 0.33813977
0.39510098 0.14819730 0.66306981
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82714338 0.71805578 0.58671090
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88556783 0.97879057 0.59352578
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68851347 0.90825027 0.51931219
0.77077209 0.62497623 0.35999568
0.66517078 0.57679585 0.66281862
0.51473769 0.68439684 0.33443513
0.40143929 0.61735533 0.67620961
0.55728164 0.34435630 0.69854306
0.54326356 0.27439056 0.58614052
0.83104499 0.78111899 0.69916438
0.12093062 0.36532948 0.67235428
0.16061173 0.64910118 0.62331244
0.73217666 0.45203348 0.76264047
0.50651197 0.58290019 0.76616449
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
0.61404805 0.23090953 0.56209745
0.08129254 0.01688638 0.61861349
0.76941679 0.85920501 0.69522143
0.14689713 0.26810622 0.67339482
0.11029852 0.61626167 0.65657115
0.80928976 0.51271260 0.76758699
0.53466192 0.57340475 0.80645812
0.36899499 0.67634290 0.70826035
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96255791 0.86795494 14.27254842
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33551367 3.42599904 12.60516506
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.10046976 5.82801221 14.41396095
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.32073807 8.18873325 12.62386316
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.91742721 1.18938731 14.44999904
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11552651 3.44612466 12.56071455
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.90967707 6.38921011 15.29410936
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14452483 8.34289229 12.77195820
9.39889594 3.78436570 15.24359647
5.29789743 2.15254104 15.30327216
5.92239141 4.83141003 16.85583436
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97680265 1.84272789 12.94961240
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46441173 4.31189882 13.97027161
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.88402354 3.96113117 12.05104327
2.55189904 0.71328685 8.35220220
1.47100644 0.72085049 14.92546334
0.08340505 1.43866339 7.87971415
8.73169397 2.25485007 15.41419825
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.66335187 6.71201225 13.15956448
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63377522 9.19264221 13.86570778
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77522908 8.44459171 12.17575912
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.05708312 5.29362269 15.88179319
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.62227800 1.95071795 13.02296868
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93148429 4.18741065 13.73294078
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.83130718 4.25778004 12.05485917
7.34094564 0.97882796 8.43504318
6.49873851 0.95965425 15.26638739
4.89956454 1.84076451 7.92183033
3.84999038 1.44408191 15.53418733
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.05994978 6.99696530 13.74527522
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.62925632 9.53764853 13.90493205
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70909558 8.85028127 12.16627981
7.51064989 6.08996838 8.43386359
6.48163693 5.62048334 15.52830253
5.01576877 6.66898182 7.83503921
3.91175290 6.01570789 15.84202236
5.43033063 3.35551798 16.36524328
5.29373397 2.67374942 13.73191254
8.09796832 7.61147340 16.37979936
1.17838666 3.55988736 15.75170092
1.56505209 6.32504961 14.60276438
7.13456367 4.40475888 17.86689689
4.93561472 5.67996598 17.94945650
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
5.98348069 2.25005635 13.16863919
0.79214052 0.16454629 14.49267889
7.49744342 8.37236856 16.28742519
1.43141264 2.61251280 15.77607836
1.07478407 6.00505092 15.38193880
7.88597839 4.99603564 17.98278237
5.20991684 5.58743937 18.89344277
3.59560526 6.59050165 16.59289684
--------------------------------------------------------------------------------------------------------
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) : 0.4234713E+04 (-0.2385939E+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 = 46087.60037317
-Hartree energ DENC = -76198.84593933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75009754
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01324928
eigenvalues EBANDS = -1926.86485695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.71284011 eV
energy without entropy = 4234.69959083 energy(sigma->0) = 4234.70842368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4660901E+04 (-0.4561179E+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 = 46087.60037317
-Hartree energ DENC = -76198.84593933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75009754
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01184292
eigenvalues EBANDS = -6587.76440778
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.18811708 eV
energy without entropy = -426.19996000 energy(sigma->0) = -426.19206472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5163630E+03 (-0.5141174E+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 = 46087.60037317
-Hartree energ DENC = -76198.84593933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75009754
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08107919
eigenvalues EBANDS = -7104.19663863
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.55111166 eV
energy without entropy = -942.63219086 energy(sigma->0) = -942.57813806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1235990E+02 (-0.1231434E+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 = 46087.60037317
-Hartree energ DENC = -76198.84593933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75009754
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08599434
eigenvalues EBANDS = -7116.56145172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.91100960 eV
energy without entropy = -954.99700394 energy(sigma->0) = -954.93967438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4020554E+00 (-0.4015150E+00)
number of electron 560.0000437 magnetization
augmentation part 51.8769618 magnetization
Broyden mixing:
rms(total) = 0.81142E+01 rms(broyden)= 0.81086E+01
rms(prec ) = 0.84266E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -76198.84593933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75009754
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08399085
eigenvalues EBANDS = -7116.96150368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.31306505 eV
energy without entropy = -955.39705590 energy(sigma->0) = -955.34106200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080306E+03 (-0.4707352E+02)
number of electron 560.0000365 magnetization
augmentation part 42.2328671 magnetization
Broyden mixing:
rms(total) = 0.37578E+01 rms(broyden)= 0.37554E+01
rms(prec ) = 0.37911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
1.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -77521.95076266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.54866673
PAW double counting = 45845.66603262 -45449.00847767
entropy T*S EENTRO = 0.11844527
eigenvalues EBANDS = -5745.97393170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.28248326 eV
energy without entropy = -847.40092852 energy(sigma->0) = -847.32196501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4625514E+00 (-0.1483620E+01)
number of electron 560.0000363 magnetization
augmentation part 41.5486550 magnetization
Broyden mixing:
rms(total) = 0.14652E+01 rms(broyden)= 0.14649E+01
rms(prec ) = 0.14937E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
1.2782 1.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -77738.74518672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.62302266
PAW double counting = 65384.16314469 -64987.17297233
entropy T*S EENTRO = 0.01691646
eigenvalues EBANDS = -5540.02240080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81993189 eV
energy without entropy = -846.83684835 energy(sigma->0) = -846.82557071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3630294E+00 (-0.9987470E-01)
number of electron 560.0000365 magnetization
augmentation part 41.7589814 magnetization
Broyden mixing:
rms(total) = 0.59487E+00 rms(broyden)= 0.59485E+00
rms(prec ) = 0.61346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
1.0881 1.0881 2.4956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -77844.82473938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.60451685
PAW double counting = 75459.40126929 -75062.43222732
entropy T*S EENTRO = 0.02550699
eigenvalues EBANDS = -5437.54877308
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45690249 eV
energy without entropy = -846.48240949 energy(sigma->0) = -846.46540482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.8314114E-01 (-0.5106420E-01)
number of electron 560.0000363 magnetization
augmentation part 41.6917316 magnetization
Broyden mixing:
rms(total) = 0.15200E+00 rms(broyden)= 0.15144E+00
rms(prec ) = 0.17100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3296
2.4935 1.1031 1.1031 0.6188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -77982.91364791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.45721471
PAW double counting = 83231.75454041 -82835.34593147
entropy T*S EENTRO = 0.07749975
eigenvalues EBANDS = -5304.72098101
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37376135 eV
energy without entropy = -846.45126110 energy(sigma->0) = -846.39959460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.1102967E-01 (-0.7501581E-02)
number of electron 560.0000367 magnetization
augmentation part 41.6734223 magnetization
Broyden mixing:
rms(total) = 0.14711E+00 rms(broyden)= 0.14589E+00
rms(prec ) = 0.17377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2435
2.5106 1.3698 1.0201 1.0201 0.2970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -77990.01995586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.70490932
PAW double counting = 82993.27554050 -82596.85683617
entropy T*S EENTRO = 0.09047971
eigenvalues EBANDS = -5297.87441333
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36273168 eV
energy without entropy = -846.45321139 energy(sigma->0) = -846.39289158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.6594333E-02 (-0.2971775E-02)
number of electron 560.0000364 magnetization
augmentation part 41.6619679 magnetization
Broyden mixing:
rms(total) = 0.14619E+00 rms(broyden)= 0.14508E+00
rms(prec ) = 0.16963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
2.5259 1.4204 1.0119 1.0119 0.3702 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -78007.98973387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99517434
PAW double counting = 82760.38592902 -82363.93611462
entropy T*S EENTRO = 0.10982780
eigenvalues EBANDS = -5280.23876416
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35613734 eV
energy without entropy = -846.46596514 energy(sigma->0) = -846.39274661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.2835292E-01 (-0.5431126E-02)
number of electron 560.0000363 magnetization
augmentation part 41.6584468 magnetization
Broyden mixing:
rms(total) = 0.72751E-01 rms(broyden)= 0.72332E-01
rms(prec ) = 0.84356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0285
2.5479 1.4624 0.9779 0.8974 0.7179 0.2979 0.2979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -78016.53831680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08849377
PAW double counting = 82679.96318379 -82283.49110405
entropy T*S EENTRO = 0.11731077
eigenvalues EBANDS = -5271.78489605
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32778442 eV
energy without entropy = -846.44509519 energy(sigma->0) = -846.36688801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.5242049E-02 (-0.2533450E-02)
number of electron 560.0000365 magnetization
augmentation part 41.6592981 magnetization
Broyden mixing:
rms(total) = 0.47472E-01 rms(broyden)= 0.47287E-01
rms(prec ) = 0.58862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0614
2.5821 1.7846 1.0452 1.0452 1.0024 0.3920 0.3279 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -78026.18750578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16770506
PAW double counting = 82582.40839062 -82185.89801677
entropy T*S EENTRO = 0.12315345
eigenvalues EBANDS = -5262.25381311
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32254237 eV
energy without entropy = -846.44569582 energy(sigma->0) = -846.36359352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.8226973E-02 (-0.2002732E-02)
number of electron 560.0000364 magnetization
augmentation part 41.6616799 magnetization
Broyden mixing:
rms(total) = 0.25651E-01 rms(broyden)= 0.25528E-01
rms(prec ) = 0.36816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0820
2.5598 2.1856 1.0171 1.0171 0.9918 0.9918 0.3569 0.3087 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -78043.53577340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28386552
PAW double counting = 82371.73887709 -81975.16416968
entropy T*S EENTRO = 0.13305672
eigenvalues EBANDS = -5245.08771580
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31431540 eV
energy without entropy = -846.44737212 energy(sigma->0) = -846.35866764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.2552165E-02 (-0.7822882E-03)
number of electron 560.0000364 magnetization
augmentation part 41.6606104 magnetization
Broyden mixing:
rms(total) = 0.20590E-01 rms(broyden)= 0.20560E-01
rms(prec ) = 0.29132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0920
2.5344 2.3646 1.1162 1.1162 1.0496 1.0496 0.7110 0.3295 0.3295 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -78056.46968201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35214900
PAW double counting = 82248.85923188 -81852.25396102
entropy T*S EENTRO = 0.13788100
eigenvalues EBANDS = -5232.25492625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31176323 eV
energy without entropy = -846.44964423 energy(sigma->0) = -846.35772357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) : 0.3081768E-03 (-0.3996153E-03)
number of electron 560.0000364 magnetization
augmentation part 41.6608193 magnetization
Broyden mixing:
rms(total) = 0.16761E-01 rms(broyden)= 0.16731E-01
rms(prec ) = 0.25126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1086
2.5763 2.5763 1.2650 1.2650 1.0742 1.0742 0.6985 0.6985 0.3244 0.3244
0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -78065.22317291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39464252
PAW double counting = 82216.80006507 -81820.18171641
entropy T*S EENTRO = 0.13852285
eigenvalues EBANDS = -5223.55734032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31145506 eV
energy without entropy = -846.44997790 energy(sigma->0) = -846.35762934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.7064209E-03 (-0.2740656E-03)
number of electron 560.0000364 magnetization
augmentation part 41.6601417 magnetization
Broyden mixing:
rms(total) = 0.11435E-01 rms(broyden)= 0.11346E-01
rms(prec ) = 0.17385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1088
2.7204 2.5285 1.3506 1.3506 1.1015 1.1015 0.8393 0.8393 0.5094 0.3238
0.3238 0.3169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -78075.44257965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43820124
PAW double counting = 82200.88075096 -81804.25045234
entropy T*S EENTRO = 0.14056391
eigenvalues EBANDS = -5213.39618976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31216148 eV
energy without entropy = -846.45272539 energy(sigma->0) = -846.35901612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1930102E-02 (-0.1284229E-03)
number of electron 560.0000364 magnetization
augmentation part 41.6598551 magnetization
Broyden mixing:
rms(total) = 0.72471E-02 rms(broyden)= 0.72219E-02
rms(prec ) = 0.11858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
3.3019 2.5412 1.9543 1.1306 1.1306 1.1660 0.8702 0.8702 0.8681 0.5181
0.3237 0.3237 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -78083.61806079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46799575
PAW double counting = 82218.41895461 -81821.78292238
entropy T*S EENTRO = 0.14209208
eigenvalues EBANDS = -5205.25969500
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31409158 eV
energy without entropy = -846.45618366 energy(sigma->0) = -846.36145561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3967263E-02 (-0.1268878E-03)
number of electron 560.0000364 magnetization
augmentation part 41.6599057 magnetization
Broyden mixing:
rms(total) = 0.63322E-02 rms(broyden)= 0.62961E-02
rms(prec ) = 0.87577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2015
3.8445 2.5734 2.0140 1.2170 1.2170 1.1930 0.8359 0.8359 0.8012 0.8012
0.5219 0.3240 0.3240 0.3180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -78093.07529928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49400534
PAW double counting = 82234.49517199 -81837.85430316
entropy T*S EENTRO = 0.14337479
eigenvalues EBANDS = -5195.83855268
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31805884 eV
energy without entropy = -846.46143363 energy(sigma->0) = -846.36585044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2114001E-02 (-0.7228083E-04)
number of electron 560.0000364 magnetization
augmentation part 41.6596201 magnetization
Broyden mixing:
rms(total) = 0.56245E-02 rms(broyden)= 0.56099E-02
rms(prec ) = 0.70045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
4.1361 2.5688 2.2595 1.2665 1.2665 1.1214 0.9330 0.8522 0.8522 0.7093
0.3240 0.3240 0.3179 0.5292 0.5109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -78096.94379528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50143268
PAW double counting = 82238.84192932 -81842.20171674
entropy T*S EENTRO = 0.14356396
eigenvalues EBANDS = -5191.97913094
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32017284 eV
energy without entropy = -846.46373681 energy(sigma->0) = -846.36802750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1480942E-02 (-0.1897938E-04)
number of electron 560.0000364 magnetization
augmentation part 41.6595714 magnetization
Broyden mixing:
rms(total) = 0.36271E-02 rms(broyden)= 0.36210E-02
rms(prec ) = 0.46027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2552
4.8265 2.6127 2.1818 1.6200 1.1686 1.1686 0.9529 0.9529 0.8743 0.8743
0.7238 0.6396 0.3240 0.3240 0.3179 0.5211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -78099.19993516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50390239
PAW double counting = 82252.23270134 -81855.59429628
entropy T*S EENTRO = 0.14361986
eigenvalues EBANDS = -5189.72519010
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32165379 eV
energy without entropy = -846.46527365 energy(sigma->0) = -846.36952707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2859
total energy-change (2. order) :-0.1307559E-02 (-0.1040829E-04)
number of electron 560.0000364 magnetization
augmentation part 41.6592773 magnetization
Broyden mixing:
rms(total) = 0.17898E-02 rms(broyden)= 0.17758E-02
rms(prec ) = 0.24843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
5.9073 2.8973 2.4904 1.5395 1.5395 1.1417 1.0992 1.0992 0.9043 0.9043
0.6745 0.6745 0.6453 0.3240 0.3240 0.3179 0.5176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -78101.23354426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50771285
PAW double counting = 82256.82772116 -81860.19063577
entropy T*S EENTRO = 0.14361536
eigenvalues EBANDS = -5187.69537484
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32296135 eV
energy without entropy = -846.46657671 energy(sigma->0) = -846.37083313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.9073268E-03 (-0.5400187E-05)
number of electron 560.0000364 magnetization
augmentation part 41.6591442 magnetization
Broyden mixing:
rms(total) = 0.13719E-02 rms(broyden)= 0.13661E-02
rms(prec ) = 0.16522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3679
6.3607 2.6988 2.3989 1.8751 1.8751 1.0467 1.0467 1.0655 1.0655 0.8704
0.8704 0.6524 0.6524 0.6606 0.3239 0.3239 0.3179 0.5175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -78102.35918983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50699378
PAW double counting = 82264.54468683 -81867.90967809
entropy T*S EENTRO = 0.14338491
eigenvalues EBANDS = -5186.56761043
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32386867 eV
energy without entropy = -846.46725359 energy(sigma->0) = -846.37166364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2134805E-03 (-0.2706113E-05)
number of electron 560.0000364 magnetization
augmentation part 41.6592295 magnetization
Broyden mixing:
rms(total) = 0.94024E-03 rms(broyden)= 0.93862E-03
rms(prec ) = 0.11782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
6.7508 2.7995 2.5258 1.9869 1.9869 1.2177 1.2177 1.0794 1.0794 0.9108
0.9108 0.3240 0.3240 0.3179 0.6504 0.6504 0.6282 0.6282 0.5183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -78102.74641511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50758863
PAW double counting = 82261.29703481 -81864.66119463
entropy T*S EENTRO = 0.14350451
eigenvalues EBANDS = -5186.18214453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32408215 eV
energy without entropy = -846.46758667 energy(sigma->0) = -846.37191699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.2012984E-03 (-0.1137666E-05)
number of electron 560.0000364 magnetization
augmentation part 41.6593014 magnetization
Broyden mixing:
rms(total) = 0.59537E-03 rms(broyden)= 0.59481E-03
rms(prec ) = 0.75639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4576
7.4442 3.1499 2.4897 2.4897 1.7856 1.4598 1.0190 1.0190 1.0731 1.0731
0.9990 0.9990 0.6632 0.6632 0.7140 0.3240 0.3240 0.3179 0.6264 0.5178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -78102.86964221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50709464
PAW double counting = 82260.87682948 -81864.24119881
entropy T*S EENTRO = 0.14343301
eigenvalues EBANDS = -5186.05834372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32428345 eV
energy without entropy = -846.46771646 energy(sigma->0) = -846.37209445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1244066E-03 (-0.9723075E-06)
number of electron 560.0000364 magnetization
augmentation part 41.6592134 magnetization
Broyden mixing:
rms(total) = 0.49691E-03 rms(broyden)= 0.49224E-03
rms(prec ) = 0.61226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
7.6897 3.5732 2.4961 2.4961 1.7040 1.7040 1.2074 1.2074 1.0667 1.0667
0.9134 0.9134 0.8292 0.3240 0.3240 0.3179 0.6800 0.6800 0.6313 0.6313
0.5161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -78102.97277076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50792331
PAW double counting = 82260.18374702 -81863.54840606
entropy T*S EENTRO = 0.14335271
eigenvalues EBANDS = -5185.95579824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32440786 eV
energy without entropy = -846.46776057 energy(sigma->0) = -846.37219209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2863506E-04 (-0.5634047E-06)
number of electron 560.0000364 magnetization
augmentation part 41.6591771 magnetization
Broyden mixing:
rms(total) = 0.30038E-03 rms(broyden)= 0.29969E-03
rms(prec ) = 0.33997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
7.7651 3.8697 2.5195 2.2844 2.2844 1.3283 1.1888 1.1888 1.0727 1.0727
0.8432 0.8432 0.9071 0.8302 0.8302 0.3240 0.3240 0.3179 0.6552 0.6552
0.6216 0.5169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -78102.96155576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50795658
PAW double counting = 82260.37570158 -81863.74039479
entropy T*S EENTRO = 0.14327152
eigenvalues EBANDS = -5185.96695978
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32443649 eV
energy without entropy = -846.46770801 energy(sigma->0) = -846.37219367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1204429E-04 (-0.2501404E-06)
number of electron 560.0000364 magnetization
augmentation part 41.6591805 magnetization
Broyden mixing:
rms(total) = 0.24602E-03 rms(broyden)= 0.24572E-03
rms(prec ) = 0.27146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4912
7.8357 4.1238 2.5102 2.4564 2.4564 1.6031 1.0730 1.0730 1.1564 1.1564
1.0543 1.0543 0.9108 0.9108 0.8281 0.3240 0.3240 0.3179 0.6716 0.6716
0.6343 0.6343 0.5164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -78102.95273946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50775426
PAW double counting = 82260.32107293 -81863.68568790
entropy T*S EENTRO = 0.14325554
eigenvalues EBANDS = -5185.97564808
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32444854 eV
energy without entropy = -846.46770408 energy(sigma->0) = -846.37220039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.7646326E-05 (-0.8261485E-07)
number of electron 560.0000364 magnetization
augmentation part 41.6591805 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.60037317
-Hartree energ DENC = -78102.93878612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50759048
PAW double counting = 82259.89452686 -81863.25907314
entropy T*S EENTRO = 0.14324463
eigenvalues EBANDS = -5185.98950304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32445618 eV
energy without entropy = -846.46770081 energy(sigma->0) = -846.37220439
--------------------------------------------------------------------------------------------------------
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 -90.0771 2 -90.0917 3 -90.1409 4 -89.8977 5 -89.9648
6 -90.0843 7 -90.3024 8 -90.0259 9 -90.0469 10 -89.7053
11 -89.8977 12 -90.2289 13 -90.0826 14 -90.0403 15 -90.2062
16 -90.0510 17 -90.9795 18 -89.9016 19 -90.1686 20 -90.0511
21 -90.2604 22 -90.0022 23 -89.9770 24 -90.5868 25 -89.9027
26 -90.3401 27 -90.0625 28 -91.0713 29 -90.6521 30 -90.4956
31 -90.2804 32 -75.4510 33 -76.0876 34 -75.9654 35 -76.0056
36 -76.4478 37 -75.9147 38 -75.9606 39 -75.7035 40 -75.9637
41 -76.0714 42 -75.9852 43 -75.7009 44 -75.9513 45 -76.2420
46 -75.9238 47 -76.5263 48 -75.4334 49 -75.9224 50 -75.9216
51 -75.9152 52 -76.4352 53 -76.0368 54 -75.9783 55 -76.0951
56 -75.9714 57 -76.1033 58 -75.9817 59 -76.1489 60 -75.9186
61 -75.8867 62 -76.3572 63 -75.4398 64 -76.2555 65 -75.9257
66 -76.7167 67 -76.4804 68 -76.1872 69 -75.9245 70 -76.4072
71 -75.9823 72 -76.1952 73 -75.9764 74 -76.3496 75 -75.9981
76 -76.4947 77 -76.0463 78 -76.1384 79 -75.4378 80 -75.8737
81 -75.9070 82 -76.3612 83 -76.4856 84 -75.9834 85 -75.9546
86 -76.7543 87 -75.9923 88 -76.3381 89 -75.9888 90 -76.2493
91 -75.9326 92 -76.1403 93 -75.9481 94 -75.8496 95 -76.3460
96 -76.2166 97 -76.1230 98 -76.1858 99 -75.6504 100 -75.8665
101 -75.9011 102 -38.9320 103 -40.6801 104 -38.9454 105 -40.6598
106 -38.9142 107 -40.7064 108 -38.9326 109 -40.7132 110 -40.1728
111 -40.2098 112 -40.3734 113 -40.0375 114 -39.8020 115 -40.2726
116 -39.9726 117 -39.7464
E-fermi : -2.2812 XC(G=0): -6.1329 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1985 2.00000
2 -21.6684 2.00000
3 -21.6057 2.00000
4 -21.5084 2.00000
5 -21.4965 2.00000
6 -21.3868 2.00000
7 -21.3618 2.00000
8 -21.3239 2.00000
9 -21.2966 2.00000
10 -21.2791 2.00000
11 -21.2527 2.00000
12 -21.2314 2.00000
13 -21.1842 2.00000
14 -21.0872 2.00000
15 -21.0019 2.00000
16 -20.9544 2.00000
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19 -20.8023 2.00000
20 -20.7992 2.00000
21 -20.7501 2.00000
22 -20.7430 2.00000
23 -20.7268 2.00000
24 -20.6858 2.00000
25 -20.5586 2.00000
26 -20.4977 2.00000
27 -20.4461 2.00000
28 -20.3884 2.00000
29 -20.3409 2.00000
30 -20.3071 2.00000
31 -20.2858 2.00000
32 -20.2553 2.00000
33 -20.2190 2.00000
34 -20.1579 2.00000
35 -20.1434 2.00000
36 -20.0957 2.00000
37 -20.0939 2.00000
38 -20.0807 2.00000
39 -20.0504 2.00000
40 -20.0309 2.00000
41 -20.0084 2.00000
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44 -19.9031 2.00000
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51 -19.7185 2.00000
52 -19.7080 2.00000
53 -19.6846 2.00000
54 -19.6788 2.00000
55 -19.6632 2.00000
56 -19.6484 2.00000
57 -19.6444 2.00000
58 -19.6379 2.00000
59 -19.6147 2.00000
60 -19.6142 2.00000
61 -19.6069 2.00000
62 -19.5962 2.00000
63 -19.5928 2.00000
64 -19.5771 2.00000
65 -19.5628 2.00000
66 -19.5475 2.00000
67 -19.5421 2.00000
68 -19.5277 2.00000
69 -19.5229 2.00000
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72 -11.0895 2.00000
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74 -10.7918 2.00000
75 -10.7434 2.00000
76 -10.7159 2.00000
77 -10.6854 2.00000
78 -10.6505 2.00000
79 -10.6026 2.00000
80 -10.4986 2.00000
81 -10.3234 2.00000
82 -9.9442 2.00000
83 -9.9287 2.00000
84 -9.8835 2.00000
85 -9.7974 2.00000
86 -9.7647 2.00000
87 -9.7282 2.00000
88 -9.6775 2.00000
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90 -9.5884 2.00000
91 -9.5363 2.00000
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93 -9.0074 2.00000
94 -8.8831 2.00000
95 -8.8682 2.00000
96 -8.7747 2.00000
97 -8.7260 2.00000
98 -8.7082 2.00000
99 -8.6125 2.00000
100 -8.5671 2.00000
101 -8.5380 2.00000
102 -8.4874 2.00000
103 -8.4105 2.00000
104 -8.3790 2.00000
105 -8.2930 2.00000
106 -8.2384 2.00000
107 -8.1590 2.00000
108 -8.1296 2.00000
109 -8.0341 2.00000
110 -7.9996 2.00000
111 -7.9932 2.00000
112 -7.9649 2.00000
113 -7.8936 2.00000
114 -7.8814 2.00000
115 -7.8561 2.00000
116 -7.8207 2.00000
117 -7.7961 2.00000
118 -7.7792 2.00000
119 -7.7418 2.00000
120 -7.6994 2.00000
121 -7.6806 2.00000
122 -7.6393 2.00000
123 -7.6256 2.00000
124 -7.5880 2.00000
125 -7.5849 2.00000
126 -7.5192 2.00000
127 -7.4997 2.00000
128 -7.4702 2.00000
129 -7.4567 2.00000
130 -7.4407 2.00000
131 -7.4059 2.00000
132 -7.3782 2.00000
133 -7.3342 2.00000
134 -7.3142 2.00000
135 -7.3066 2.00000
136 -7.2299 2.00000
137 -7.1947 2.00000
138 -7.1604 2.00000
139 -6.9605 2.00000
140 -6.8660 2.00000
141 -6.7338 2.00000
142 -6.3616 2.00000
143 -6.0655 2.00000
144 -5.8204 2.00000
145 -5.7168 2.00000
146 -5.6777 2.00000
147 -5.6391 2.00000
148 -5.5870 2.00000
149 -5.4974 2.00000
150 -5.4628 2.00000
151 -5.4234 2.00000
152 -5.3913 2.00000
153 -5.3682 2.00000
154 -5.3326 2.00000
155 -5.3116 2.00000
156 -5.2793 2.00000
157 -5.2580 2.00000
158 -5.2489 2.00000
159 -5.2244 2.00000
160 -5.2092 2.00000
161 -5.1945 2.00000
162 -5.1510 2.00000
163 -5.1224 2.00000
164 -5.1087 2.00000
165 -5.0868 2.00000
166 -5.0808 2.00000
167 -5.0509 2.00000
168 -4.9721 2.00000
169 -4.9366 2.00000
170 -4.9336 2.00000
171 -4.9052 2.00000
172 -4.8878 2.00000
173 -4.8674 2.00000
174 -4.8283 2.00000
175 -4.8048 2.00000
176 -4.7974 2.00000
177 -4.7730 2.00000
178 -4.7385 2.00000
179 -4.6921 2.00000
180 -4.6898 2.00000
181 -4.6538 2.00000
182 -4.6336 2.00000
183 -4.6231 2.00000
184 -4.6084 2.00000
185 -4.5653 2.00000
186 -4.5455 2.00000
187 -4.5312 2.00000
188 -4.5207 2.00000
189 -4.5172 2.00000
190 -4.4970 2.00000
191 -4.4955 2.00000
192 -4.4478 2.00000
193 -4.4126 2.00000
194 -4.3946 2.00000
195 -4.3894 2.00000
196 -4.3845 2.00000
197 -4.3509 2.00000
198 -4.3327 2.00000
199 -4.3061 2.00000
200 -4.2676 2.00000
201 -4.2394 2.00000
202 -4.2046 2.00000
203 -4.1700 2.00000
204 -4.1459 2.00000
205 -4.1274 2.00000
206 -4.1141 2.00000
207 -4.0948 2.00000
208 -4.0696 2.00000
209 -4.0588 2.00000
210 -4.0387 2.00000
211 -4.0183 2.00000
212 -4.0050 2.00000
213 -3.9667 2.00000
214 -3.8976 2.00000
215 -3.8836 2.00000
216 -3.8507 2.00000
217 -3.8386 2.00000
218 -3.7885 2.00000
219 -3.7748 2.00000
220 -3.7519 2.00000
221 -3.7413 2.00000
222 -3.7385 2.00000
223 -3.7269 2.00000
224 -3.6744 2.00000
225 -3.6419 2.00000
226 -3.6150 2.00000
227 -3.6009 2.00000
228 -3.5898 2.00000
229 -3.5849 2.00000
230 -3.5533 2.00000
231 -3.5450 2.00000
232 -3.5375 2.00000
233 -3.5263 2.00000
234 -3.5034 2.00000
235 -3.4737 2.00000
236 -3.4152 2.00000
237 -3.4025 2.00000
238 -3.3856 2.00000
239 -3.3743 2.00000
240 -3.3486 2.00000
241 -3.3412 2.00000
242 -3.3115 2.00000
243 -3.2769 2.00000
244 -3.2616 2.00000
245 -3.2289 2.00000
246 -3.2014 2.00000
247 -3.1770 2.00000
248 -3.1566 2.00000
249 -3.1399 2.00000
250 -3.1322 2.00000
251 -3.1021 2.00000
252 -3.0949 2.00000
253 -3.0595 2.00000
254 -3.0490 2.00000
255 -3.0220 2.00000
256 -2.9914 2.00001
257 -2.9760 2.00001
258 -2.9451 2.00003
259 -2.9385 2.00003
260 -2.9269 2.00005
261 -2.9257 2.00005
262 -2.9023 2.00010
263 -2.8629 2.00031
264 -2.8602 2.00033
265 -2.8338 2.00066
266 -2.8219 2.00089
267 -2.7447 2.00504
268 -2.7223 2.00779
269 -2.6867 2.01461
270 -2.6532 2.02445
271 -2.6415 2.02874
272 -2.5870 2.05266
273 -2.5280 2.07089
274 -2.5194 2.07054
275 -2.4791 2.04796
276 -2.4684 2.03424
277 -2.4347 1.96247
278 -2.4188 1.91135
279 -2.3846 1.75844
280 -2.3724 1.69011
281 2.6604 -0.00000
282 3.1249 0.00000
283 3.6474 0.00000
284 4.0111 0.00000
285 4.3814 0.00000
286 4.4008 0.00000
287 4.4784 0.00000
288 4.5763 0.00000
289 4.6311 0.00000
290 4.8066 0.00000
291 4.9426 0.00000
292 4.9966 0.00000
293 5.1126 0.00000
294 5.2525 0.00000
295 5.3026 0.00000
296 5.3506 0.00000
297 5.3979 0.00000
298 5.4452 0.00000
299 5.5025 0.00000
300 5.5443 0.00000
301 5.5633 0.00000
302 5.6785 0.00000
303 5.7575 0.00000
304 5.8151 0.00000
305 5.8298 0.00000
306 5.9300 0.00000
307 6.0019 0.00000
308 6.1214 0.00000
309 6.1403 0.00000
310 6.2050 0.00000
311 6.2389 0.00000
312 6.2903 0.00000
313 6.3229 0.00000
314 6.3705 0.00000
315 6.4069 0.00000
316 6.4444 0.00000
317 6.4744 0.00000
318 6.4921 0.00000
319 6.5560 0.00000
320 6.5684 0.00000
321 6.6120 0.00000
322 6.6184 0.00000
323 6.6353 0.00000
324 6.7012 0.00000
325 6.7180 0.00000
326 6.7529 0.00000
327 6.7993 0.00000
328 6.8120 0.00000
329 6.8706 0.00000
330 6.8738 0.00000
331 6.9114 0.00000
332 6.9419 0.00000
333 6.9533 0.00000
334 7.0060 0.00000
335 7.0324 0.00000
336 7.0695 0.00000
337 7.1137 0.00000
338 7.1309 0.00000
339 7.1611 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1809 2.00000
2 -21.7004 2.00000
3 -21.5728 2.00000
4 -21.5109 2.00000
5 -21.4592 2.00000
6 -21.4377 2.00000
7 -21.4055 2.00000
8 -21.3362 2.00000
9 -21.2789 2.00000
10 -21.2352 2.00000
11 -21.2099 2.00000
12 -21.1751 2.00000
13 -21.1381 2.00000
14 -21.1170 2.00000
15 -21.1034 2.00000
16 -21.0946 2.00000
17 -21.0178 2.00000
18 -20.9730 2.00000
19 -20.7790 2.00000
20 -20.7494 2.00000
21 -20.7161 2.00000
22 -20.7135 2.00000
23 -20.6569 2.00000
24 -20.6035 2.00000
25 -20.4899 2.00000
26 -20.4636 2.00000
27 -20.4418 2.00000
28 -20.4152 2.00000
29 -20.4047 2.00000
30 -20.3494 2.00000
31 -20.2508 2.00000
32 -20.2178 2.00000
33 -20.1583 2.00000
34 -20.1518 2.00000
35 -20.1366 2.00000
36 -20.1291 2.00000
37 -20.1089 2.00000
38 -20.0637 2.00000
39 -20.0281 2.00000
40 -20.0206 2.00000
41 -19.9734 2.00000
42 -19.9319 2.00000
43 -19.8974 2.00000
44 -19.8840 2.00000
45 -19.8722 2.00000
46 -19.8330 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57520.02482 57591.77483-69024.38800 1.52112 303.97067 -174.96216
Hartree 67645.22066 67342.91875-56885.17869 22.73831 299.38664 -68.62225
E(xc) -2610.75300 -2608.84060 -2610.42314 0.82469 -0.08540 -0.40382
Local ************************118018.31444 0.34081 -607.47106 202.48419
n-local -803.28711 -794.73423 -778.76767 -9.25736 -1.26273 -3.08477
augment 337.16417 330.97238 328.77033 -0.36988 0.38349 2.88812
Kinetic 10560.40546 10461.03823 10423.24906 -7.73066 3.83268 43.39400
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.6100464 -26.6621516 -44.8264708 8.0670283 -1.2457055 1.6933099
in kB -11.9632470 -19.2031917 -32.2858907 5.8102097 -0.8972090 1.2195923
external PRESSURE = -21.1507765 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
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length of vectors
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-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.251E-03 -.471E-03 0.104E-02
-.773E+02 -.456E+02 0.116E+03 0.954E+02 0.570E+02 -.130E+03 -.180E+02 -.115E+02 0.135E+02 -.470E-03 -.405E-03 -.105E-02
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.436E-03 -.474E-03 -.954E-03
-.661E+02 -.104E+03 -.486E+03 0.749E+02 0.129E+03 0.481E+03 -.888E+01 -.241E+02 0.564E+01 -.672E-03 -.727E-03 -.452E-03
-.805E-01 0.700E+02 0.696E+03 0.499E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.524E-03 -.291E-03 -.395E-03
0.657E+01 0.609E+02 -.125E+03 -.107E+02 -.766E+02 0.111E+03 0.541E+01 0.155E+02 0.123E+02 -.650E-03 -.399E-03 -.659E-03
0.556E+01 -.823E+02 0.643E+03 -.838E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.658E-03 -.442E-03 -.999E-04
-.394E+01 -.146E+03 -.321E+03 -.321E+01 0.167E+03 0.335E+03 0.712E+01 -.210E+02 -.136E+02 0.315E-04 -.288E-03 -.100E-02
-.308E+02 0.589E+02 0.147E+03 0.360E+02 -.740E+02 -.135E+03 -.529E+01 0.152E+02 -.119E+02 -.944E-03 0.338E-04 -.745E-03
0.195E+02 0.215E+03 -.894E+03 -.270E+02 -.239E+03 0.908E+03 0.741E+01 0.245E+02 -.138E+02 0.227E-03 0.164E-04 -.221E-03
-.144E+02 -.618E+02 0.290E+03 0.178E+02 0.781E+02 -.299E+03 -.338E+01 -.163E+02 0.895E+01 -.339E-04 -.160E-03 -.110E-02
0.791E+02 0.122E+03 -.991E+03 -.914E+02 -.125E+03 0.102E+04 0.122E+02 0.345E+01 -.284E+02 0.162E-03 -.732E-04 0.319E-03
0.711E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.276E-03 -.320E-03 0.171E-02
0.453E+02 -.574E+02 -.112E+03 -.564E+02 0.696E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.654E-04 -.303E-04 -.115E-02
0.624E+02 0.448E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.378E-03 0.495E-03 -.763E-03
-.430E+00 0.340E+01 -.491E+03 0.173E+01 -.179E+02 0.480E+03 -.149E+01 0.145E+02 0.106E+02 -.564E-03 0.407E-03 -.649E-03
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.273E-03 0.683E-03 0.120E-02
-.602E+02 -.362E+02 0.813E+02 0.753E+02 0.482E+02 -.943E+02 -.151E+02 -.119E+02 0.129E+02 -.493E-03 0.516E-03 -.948E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.386E-03 0.264E-03 -.107E-02
-.108E+03 0.600E+02 -.644E+03 0.127E+03 -.677E+02 0.652E+03 -.191E+02 0.763E+01 -.731E+01 -.509E-03 0.452E-03 -.457E-03
0.442E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.161E+00 0.151E+02 0.360E+01 0.452E-03 0.640E-03 -.500E-03
0.460E+02 0.639E+02 -.179E+03 -.599E+02 -.772E+02 0.163E+03 0.130E+02 0.136E+02 0.176E+02 -.771E-03 0.485E-03 -.704E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.416E+01 -.545E-03 0.275E-03 -.240E-03
0.268E+02 0.171E+02 -.388E+03 -.369E+02 -.105E+02 0.400E+03 0.100E+02 -.656E+01 -.119E+02 -.482E-04 0.391E-03 -.882E-03
-.359E+02 0.230E+02 0.127E+03 0.456E+02 -.304E+02 -.113E+03 -.971E+01 0.739E+01 -.145E+02 -.907E-03 0.285E-04 -.709E-03
0.659E+02 -.111E+03 -.638E+03 -.840E+02 0.111E+03 0.617E+03 0.184E+02 0.818E-02 0.208E+02 0.712E-03 -.813E-04 -.360E-03
-.233E+02 -.525E+02 0.302E+03 0.289E+02 0.656E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.227E-03 0.313E-03 -.109E-02
0.458E+02 -.131E+03 -.843E+03 -.196E+02 0.115E+03 0.843E+03 -.267E+02 0.173E+02 0.420E+00 0.375E-03 -.118E-03 0.806E-03
0.717E+02 0.100E+03 -.913E+03 -.790E+02 -.104E+03 0.926E+03 0.710E+01 0.352E+01 -.132E+02 0.597E-04 -.103E-02 0.426E-03
0.988E+01 -.136E+02 -.501E+03 -.308E+02 0.380E+02 0.494E+03 0.210E+02 -.243E+02 0.695E+01 0.652E-03 -.805E-03 -.613E-03
-.821E+02 -.171E+03 -.944E+03 0.110E+03 0.165E+03 0.970E+03 -.283E+02 0.638E+01 -.258E+02 -.590E-04 0.400E-03 0.214E-03
-.110E+03 0.808E+01 -.922E+03 0.132E+03 0.227E+02 0.933E+03 -.225E+02 -.307E+02 -.105E+02 -.446E-03 -.101E-02 0.890E-03
0.822E+02 -.147E+03 -.685E+03 -.950E+02 0.170E+03 0.658E+03 0.126E+02 -.226E+02 0.268E+02 -.825E-03 0.570E-03 -.164E-03
-.111E+03 0.100E+03 -.920E+03 0.104E+03 -.134E+03 0.935E+03 0.767E+01 0.335E+02 -.147E+02 0.456E-03 -.679E-03 0.999E-03
0.142E+03 -.132E+03 -.853E+03 -.170E+03 0.150E+03 0.837E+03 0.281E+02 -.186E+02 0.169E+02 -.903E-04 -.252E-03 0.126E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.623E-05 -.194E-03 0.352E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.548E-04 -.136E-03 0.175E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.233E-04 -.381E-04 0.124E-03
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.758E-04 0.132E-03 0.190E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.874E-04 -.160E-03 0.127E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.767E-05 -.117E-03 0.170E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.897E-04 -.933E-04 0.217E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.148E-04 0.122E-03 0.212E-03
-.285E+02 0.392E+02 -.276E+02 0.337E+02 -.424E+02 0.232E+02 -.530E+01 0.322E+01 0.461E+01 0.828E-04 -.966E-04 -.165E-03
0.451E+02 0.540E+02 -.947E+02 -.509E+02 -.586E+02 0.913E+02 0.574E+01 0.461E+01 0.340E+01 -.467E-04 0.116E-03 -.124E-04
0.480E+02 -.755E+02 -.145E+03 -.529E+02 0.820E+02 0.145E+03 0.498E+01 -.654E+01 0.551E+00 0.548E-04 0.255E-04 0.223E-04
-.253E+02 0.746E+02 -.160E+03 0.276E+02 -.824E+02 0.160E+03 -.227E+01 0.777E+01 -.316E+00 -.499E-04 -.834E-04 0.117E-03
0.261E+02 -.438E+01 -.196E+03 -.305E+02 0.185E+01 0.202E+03 0.430E+01 0.256E+01 -.648E+01 -.255E-03 -.961E-04 0.302E-03
-.814E+02 -.486E+02 -.159E+03 0.885E+02 0.539E+02 0.161E+03 -.680E+01 -.507E+01 -.115E+01 0.222E-03 0.362E-04 0.175E-03
-.584E+01 -.680E+01 -.193E+03 0.785E+01 0.610E+01 0.200E+03 -.198E+01 0.589E+00 -.755E+01 -.667E-04 -.414E-04 0.162E-03
0.422E+02 -.727E+02 -.199E+03 -.441E+02 0.762E+02 0.204E+03 0.217E+01 -.429E+01 -.592E+01 -.194E-04 0.132E-03 0.294E-03
-----------------------------------------------------------------------------------------------
-.896E+02 -.843E+02 0.404E+02 0.163E-12 0.682E-12 -.179E-11 0.896E+02 0.843E+02 -.403E+02 0.416E-03 -.336E-02 -.363E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.029319 0.058188 0.016929
3.58959 1.21708 7.20073 -0.067120 -0.049238 0.030406
2.96256 0.86795 14.27255 0.106964 0.089574 0.137161
0.92656 3.88259 3.51145 -0.028073 -0.000257 0.091575
0.85831 3.73111 10.84176 -0.003079 0.308896 -0.505684
3.37277 3.62283 5.36114 0.018026 0.006788 0.074544
3.33551 3.42600 12.60517 0.019614 -0.156791 -0.309217
1.20356 6.15965 8.95365 -0.038784 -0.130343 0.093571
3.64701 6.09212 7.18926 0.026066 0.013097 0.110207
3.10047 5.82801 14.41396 0.274970 0.060292 0.503576
1.05408 8.74028 3.43899 0.012568 0.004283 0.100168
0.80825 8.54511 10.86511 0.328964 -0.096266 -0.032687
3.45220 8.50379 5.35799 -0.001170 -0.042159 0.093782
3.32074 8.18873 12.62386 -0.039208 0.180289 -0.075378
6.03615 1.69686 9.06506 0.063147 -0.083331 -0.229305
8.42030 0.97298 7.22532 0.080107 0.002846 -0.001702
7.91743 1.18939 14.45000 -0.134944 0.060677 0.084156
5.76205 3.60490 3.48479 0.010442 0.023408 0.088619
5.79472 4.14746 10.80471 -0.223652 0.853258 -0.309674
8.20043 3.39586 5.38124 0.034586 -0.003355 0.100267
8.11553 3.44612 12.56071 0.022469 0.003494 0.032397
6.10805 6.62384 9.02796 -0.048899 -0.070837 0.099190
8.48264 5.90085 7.15209 -0.004201 0.030224 0.084126
7.90968 6.38921 15.29411 0.357055 0.263237 0.002581
5.83325 8.48218 3.46283 -0.001019 0.017848 0.094298
5.69748 9.02149 10.85720 0.397395 -0.653616 0.526158
8.29882 8.29484 5.30974 0.011981 -0.013684 0.130230
8.14452 8.34289 12.77196 -0.010801 -0.105393 0.076457
9.39890 3.78437 15.24360 -0.032576 0.041084 -0.047418
5.29790 2.15254 15.30327 -0.074936 -0.335781 -0.341236
5.92239 4.83141 16.85583 -0.882103 0.507369 0.735505
0.64439 0.17696 2.42622 -0.009968 -0.008790 -0.035951
0.74100 0.30869 10.27768 -0.122516 -0.011852 -0.052102
2.88448 2.37469 6.29324 -0.004288 0.041913 -0.022563
2.97680 1.84273 12.94961 -0.003794 0.033867 0.105679
1.45151 2.64674 2.52576 0.007171 0.005339 -0.045920
1.46876 2.72366 9.72716 -0.040337 -0.082831 -0.025055
4.02164 4.79926 6.28100 0.010122 -0.108740 -0.059712
3.46441 4.31190 13.97027 -0.021442 0.000213 -0.015384
4.47974 3.03892 4.31776 0.057393 -0.022093 -0.053077
4.31661 3.68215 11.26569 -0.540032 -0.632324 1.515896
2.11706 4.27240 4.55941 -0.072271 0.018679 -0.056562
1.88402 3.96113 12.05104 -0.043524 0.012950 0.033782
2.55190 0.71329 8.35220 0.039460 -0.002193 -0.027347
1.47101 0.72085 14.92546 0.050991 0.011362 -0.041528
0.08341 1.43866 7.87971 -0.024903 0.021622 -0.035749
8.73169 2.25485 15.41420 -0.043607 0.005911 0.018191
0.44175 5.09899 2.57529 0.005637 -0.001615 -0.022670
0.63773 5.16482 10.10864 -0.230205 0.101171 -0.308897
2.95125 7.26048 6.28911 -0.023082 0.083178 -0.068416
3.66335 6.71201 13.15956 -0.006945 -0.098990 -0.085419
1.56248 7.45987 2.50371 0.003228 -0.015208 -0.037940
1.35048 7.61258 9.66019 -0.040122 0.083139 0.045287
4.05657 9.69745 6.29069 0.017828 -0.064338 -0.044494
3.63378 9.19264 13.86571 -0.017879 0.092684 -0.000305
4.59099 7.91576 4.35308 0.062715 0.007074 -0.045458
4.23281 8.50859 11.33557 0.400160 0.189249 -0.417485
2.22236 9.13945 4.50719 -0.069465 0.020105 -0.058467
1.77523 8.44459 12.17576 -0.092046 -0.003613 -0.025245
2.64685 5.65476 8.40204 0.023263 0.022026 -0.052493
0.22681 6.28753 7.66557 0.005289 0.041735 -0.049869
9.05708 5.29362 15.88179 -0.323913 -0.090683 -0.005420
5.38392 9.65427 2.45359 0.029116 -0.018694 -0.032015
5.55520 0.81078 10.34841 0.081122 -0.061010 0.257376
7.91224 1.92803 6.01403 -0.024847 0.064261 -0.029318
7.62228 1.95072 13.02297 -0.030563 0.038115 0.016793
6.28554 2.33641 2.54176 -0.005838 -0.007929 -0.037768
6.36658 3.19261 9.61539 0.062686 -0.049145 0.192583
8.51294 4.36385 6.64820 -0.007591 -0.107365 -0.088632
8.93148 4.18741 13.73294 -0.055364 -0.006193 -0.010791
9.44878 3.23774 4.36018 0.095602 -0.017108 -0.080139
9.16950 3.21020 11.41731 1.231624 -0.288801 -1.824043
6.92645 3.97821 4.56292 -0.073284 0.021545 -0.054630
6.83131 4.25778 12.05486 -0.021849 0.024535 0.047651
7.34095 0.97883 8.43504 -0.104725 0.031131 0.071394
6.49874 0.95965 15.26639 -0.025962 0.361890 0.118848
4.89956 1.84076 7.92183 0.041807 0.014569 0.054979
3.84999 1.44408 15.53419 -0.078802 0.040860 -0.030197
5.34721 4.79373 2.48188 0.014544 0.009600 -0.051406
5.67529 5.67096 10.26805 -0.178943 0.033860 -0.306373
7.99725 6.80777 5.89551 -0.019694 0.073664 -0.067998
8.05995 6.99697 13.74528 -0.185134 0.022320 0.041029
6.32564 7.19929 2.52386 0.010107 -0.000816 -0.034684
6.26555 8.12359 9.63228 -0.017365 0.115132 -0.055467
8.61515 9.23336 6.60173 0.004068 -0.076948 -0.064347
8.62926 9.53765 13.90493 -0.064860 -0.042142 0.025516
9.54610 8.16156 4.28925 0.096361 -0.006302 -0.075979
9.07397 8.10290 11.39116 -0.790430 0.228415 1.830953
7.02883 8.89158 4.49465 -0.087714 0.051847 -0.079809
6.70910 8.85028 12.16628 -0.017457 0.001706 0.054230
7.51065 6.08997 8.43386 -0.005525 -0.014536 -0.022758
6.48164 5.62048 15.52830 0.322163 0.290249 -0.242249
5.01577 6.66898 7.83504 -0.029511 0.015560 -0.076783
3.91175 6.01571 15.84202 -0.541514 0.487854 0.098122
5.43033 3.35552 16.36524 -0.227139 -0.340229 -0.081385
5.29373 2.67375 13.73191 0.029706 0.099302 0.020834
8.09797 7.61147 16.37980 -0.071997 0.027837 -0.008489
1.17839 3.55989 15.75170 0.043177 0.018641 0.008642
1.56505 6.32505 14.60276 -0.176156 0.063486 -0.080304
7.13456 4.40476 17.86690 0.693688 -0.438243 0.408371
4.93561 5.67997 17.94946 0.426186 -0.373860 0.168468
0.95210 1.12076 2.52247 -0.001175 -0.006024 0.006249
1.89314 2.93082 1.70904 0.006657 -0.012026 0.021221
0.88183 5.99330 2.57623 -0.001151 -0.009917 0.011753
1.99364 7.70856 1.66965 0.000957 -0.009315 0.036314
5.71907 0.84666 2.54068 0.000718 -0.015551 -0.011572
6.66177 2.60193 1.68657 0.001257 -0.006277 0.026180
5.72170 5.71592 2.54705 0.005167 -0.008505 0.009001
6.71525 7.45201 1.67072 0.007436 -0.012204 0.032651
5.98348 2.25006 13.16864 -0.092129 0.010946 0.135257
0.79214 0.16455 14.49268 0.009007 0.007306 0.004604
7.49744 8.37237 16.28743 0.048307 -0.039786 0.033483
1.43141 2.61251 15.77608 -0.005742 0.020862 -0.007249
1.07478 6.00505 15.38194 -0.096148 0.031351 0.035709
7.88598 4.99604 17.98278 0.307146 0.230610 0.019084
5.20992 5.58744 18.89344 0.030976 -0.118348 -0.796559
3.59561 6.59050 16.59290 0.341627 -0.782925 -1.015262
-----------------------------------------------------------------------------------
total drift: 0.025110 0.000949 0.066174
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3244561838 eV
energy without entropy= -846.4677008114 energy(sigma->0) = -846.37220439
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.980 0.497 2.107
4 0.627 0.982 0.504 2.113
5 0.622 0.992 0.527 2.141
6 0.619 0.975 0.509 2.103
7 0.605 0.921 0.466 1.993
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.985 0.499 2.114
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.974 0.508 2.102
14 0.628 1.001 0.529 2.157
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.948 0.471 2.039
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.616 0.927 0.452 1.995
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.598 0.888 0.429 1.915
29 0.623 0.952 0.469 2.044
30 0.622 0.960 0.482 2.064
31 0.615 0.939 0.468 2.022
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.969 0.006 4.212
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.998 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.235 2.972 0.005 4.213
42 1.234 2.991 0.005 4.230
43 1.237 3.000 0.006 4.243
44 1.235 2.992 0.006 4.232
45 1.239 2.968 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.238 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.992 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.945 0.006 4.193
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.237 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.242 2.942 0.007 4.190
77 1.231 3.006 0.005 4.241
78 1.242 2.971 0.007 4.220
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.961 0.004 4.193
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.958 0.006 4.202
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.972 0.007 4.219
93 1.230 3.008 0.005 4.243
94 1.240 2.959 0.009 4.207
95 1.228 3.004 0.004 4.236
96 1.245 2.977 0.010 4.232
97 1.244 2.951 0.011 4.206
98 1.246 2.956 0.011 4.213
99 1.243 2.969 0.011 4.223
100 1.244 2.969 0.011 4.224
101 1.248 2.923 0.010 4.181
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 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
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 0.157
115 0.155 0.006 0.000 0.162
116 0.150 0.005 0.000 0.156
117 0.143 0.005 0.000 0.149
--------------------------------------------------
tot 108.11 239.20 16.07 363.38
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): 1098.343
User time (sec): 889.271
System time (sec): 209.072
Elapsed time (sec): 1099.090
Maximum memory used (kb): 941924.
Average memory used (kb): N/A
Minor page faults: 340279
Major page faults: 0
Voluntary context switches: 25291