iterations/neb0_image08_iter58_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 15:39:16
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 0.303 0.090 0.610- 55 1.63 45 1.63 78 1.64 35 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.350 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.315 0.597 0.614- 39 1.62 94 1.63 51 1.63 99 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 51 1.61 57 1.61 59 1.62 55 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 0.810 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.659 0.654- 92 1.63 97 1.64 82 1.67 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.541 0.223 0.653- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.609 0.495 0.721- 95 1.64 92 1.66 100 1.67 101 1.67
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.304 0.189 0.553- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.353 0.442 0.595- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.59 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.150 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.897 0.232 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 0.372 0.689 0.560- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 0.591- 3 1.63 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 14 1.62 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 0.926 0.543 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.917 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.105 0.653- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.663- 30 1.62 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.823 0.719 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 0.881 0.979 0.595- 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 1.70
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.520- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.667 0.581 0.665- 24 1.63 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.672- 117 0.98 10 1.63
95 0.555 0.345 0.699- 30 1.61 31 1.64
96 0.542 0.277 0.586- 110 0.98 30 1.65
97 0.834 0.784 0.700- 112 0.97 24 1.64
98 0.120 0.367 0.672- 113 0.98 29 1.62
99 0.157 0.649 0.623- 114 0.98 10 1.64
100 0.738 0.452 0.764- 115 0.97 31 1.67
101 0.503 0.578 0.765- 116 0.97 31 1.67
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 0.612 0.231 0.563- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.771 0.861 0.696- 97 0.97
113 0.147 0.270 0.673- 98 0.98
114 0.109 0.618 0.657- 99 0.98
115 0.811 0.519 0.767- 100 0.97
116 0.538 0.572 0.804- 101 0.97
117 0.370 0.666 0.706- 94 0.98
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
0.303029480 0.089919660 0.609544700
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341228310 0.349869660 0.537015920
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.315315510 0.597139090 0.613544200
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339466500 0.841950180 0.538709820
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810279610 0.123805150 0.617461300
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832596050 0.353792550 0.536157340
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813362580 0.658585630 0.653761880
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834589540 0.855686230 0.545599850
0.963499560 0.389197160 0.650795030
0.540817910 0.223102140 0.652990090
0.608634560 0.495045050 0.720676000
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304199090 0.188652410 0.552718320
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.352914770 0.441973460 0.594802610
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192520490 0.406324670 0.514258660
0.261885800 0.073200270 0.356510000
0.150210120 0.073969790 0.637088230
0.008559350 0.147641230 0.336342060
0.896593760 0.231747730 0.658277140
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.371834500 0.688533850 0.560051980
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373343020 0.944983750 0.591491030
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181111180 0.867924120 0.519936710
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.926309280 0.542739330 0.678355590
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.780930330 0.201253020 0.556348040
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916557170 0.429967770 0.586131390
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700796020 0.437398750 0.514659980
0.753356380 0.100451130 0.360046030
0.665614860 0.105299050 0.653053620
0.502812360 0.188906410 0.338139770
0.392834870 0.150281820 0.663163940
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823356630 0.719135100 0.587430310
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.881079400 0.978934720 0.594573590
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687893480 0.908199050 0.519527770
0.770772090 0.624976230 0.359995680
0.666881320 0.581108150 0.664692330
0.514737690 0.684396840 0.334435130
0.402144900 0.615108410 0.672486950
0.554604930 0.344648370 0.698907520
0.541743160 0.277183130 0.586159850
0.834456340 0.784339150 0.699743190
0.120447160 0.367426930 0.672236120
0.157281260 0.649101680 0.622844610
0.737652950 0.451903150 0.763709110
0.503438530 0.578302440 0.765271950
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
0.612111800 0.231093320 0.562850790
0.080975960 0.016646210 0.618644560
0.770607610 0.860636840 0.696226850
0.146801840 0.270435450 0.673477800
0.108784780 0.617522020 0.656865510
0.811237130 0.518740890 0.767346310
0.537633840 0.572058720 0.804244310
0.369578480 0.666444960 0.706054770
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
0.30302948 0.08991966 0.60954470
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34122831 0.34986966 0.53701592
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31531551 0.59713909 0.61354420
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33946650 0.84195018 0.53870982
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81027961 0.12380515 0.61746130
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83259605 0.35379255 0.53615734
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81336258 0.65858563 0.65376188
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83458954 0.85568623 0.54559985
0.96349956 0.38919716 0.65079503
0.54081791 0.22310214 0.65299009
0.60863456 0.49504505 0.72067600
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30419909 0.18865241 0.55271832
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35291477 0.44197346 0.59480261
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19252049 0.40632467 0.51425866
0.26188580 0.07320027 0.35651000
0.15021012 0.07396979 0.63708823
0.00855935 0.14764123 0.33634206
0.89659376 0.23174773 0.65827714
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37183450 0.68853385 0.56005198
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37334302 0.94498375 0.59149103
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18111118 0.86792412 0.51993671
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92630928 0.54273933 0.67835559
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78093033 0.20125302 0.55634804
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91655717 0.42996777 0.58613139
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70079602 0.43739875 0.51465998
0.75335638 0.10045113 0.36004603
0.66561486 0.10529905 0.65305362
0.50281236 0.18890641 0.33813977
0.39283487 0.15028182 0.66316394
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82335663 0.71913510 0.58743031
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88107940 0.97893472 0.59457359
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68789348 0.90819905 0.51952777
0.77077209 0.62497623 0.35999568
0.66688132 0.58110815 0.66469233
0.51473769 0.68439684 0.33443513
0.40214490 0.61510841 0.67248695
0.55460493 0.34464837 0.69890752
0.54174316 0.27718313 0.58615985
0.83445634 0.78433915 0.69974319
0.12044716 0.36742693 0.67223612
0.15728126 0.64910168 0.62284461
0.73765295 0.45190315 0.76370911
0.50343853 0.57830244 0.76527195
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
0.61211180 0.23109332 0.56285079
0.08097596 0.01664621 0.61864456
0.77060761 0.86063684 0.69622685
0.14680184 0.27043545 0.67347780
0.10878478 0.61752202 0.65686551
0.81123713 0.51874089 0.76734631
0.53763384 0.57205872 0.80424431
0.36957848 0.66644496 0.70605477
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95281622 0.87620594 14.28021818
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32503785 3.40924193 12.58103713
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.07253523 5.81871438 14.37391718
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30787021 8.20423198 12.62072128
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89562381 1.20639700 14.46568575
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11308234 3.44746782 12.56092259
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92566526 6.41746913 15.31612412
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13250755 8.33808044 12.78213869
9.38864803 3.79246167 15.24661771
5.26990278 2.17397864 15.29804287
5.93072992 4.82387738 16.88376671
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96421328 1.83828945 12.94890793
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.43891445 4.30673083 13.93484521
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87598126 3.95935761 12.04788732
2.55189904 0.71328685 8.35220220
1.46369548 0.72078530 14.92549918
0.08340505 1.43866339 7.87971415
8.73669651 2.25822404 15.42190619
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.62327436 6.70929417 13.12071857
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63797386 9.20822405 13.85726257
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76480529 8.45733036 12.18091086
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.02625404 5.28862571 15.89229769
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.60963503 1.96107383 13.03394385
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93122636 4.18974354 13.73169864
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82878067 4.26215339 12.05728932
7.34094564 0.97882796 8.43504318
6.48596419 1.02606764 15.29953123
4.89956454 1.84076451 7.92183033
3.82790868 1.46439414 15.53639257
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02305048 7.00748254 13.76212932
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.58551962 9.53905317 13.92947980
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70305420 8.84978217 12.17133035
7.51064989 6.08996838 8.43386359
6.49830498 5.66250377 15.57219921
5.01576877 6.66898182 7.83503921
3.91862859 5.99381318 15.75480907
5.40424791 3.35836400 16.37378173
5.27891871 2.70096112 13.73236539
8.13120960 7.64285167 16.39335954
1.17367567 3.58032558 15.74893270
1.53259893 6.32505448 14.59180421
7.18792639 4.40348890 17.89193264
4.90566614 5.63516403 17.92854636
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
5.96461325 2.25184726 13.18628820
0.78905567 0.16220600 14.49340679
7.50904715 8.38632077 16.31097985
1.43048411 2.63520956 15.77802239
1.06003371 6.01733217 15.38883497
7.90495419 5.05477723 17.97714380
5.23887618 5.57432323 18.84157834
3.60129097 6.49405295 16.54122521
--------------------------------------------------------------------------------------------------------
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) : 0.4236714E+04 (-0.2386297E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -76204.05662750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95604484
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00829606
eigenvalues EBANDS = -1929.95960531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.71423993 eV
energy without entropy = 4236.72253599 energy(sigma->0) = 4236.71700528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4664947E+04 (-0.4565730E+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 = 46097.72280756
-Hartree energ DENC = -76204.05662750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95604484
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01130286
eigenvalues EBANDS = -6594.92643565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.23299148 eV
energy without entropy = -428.24429434 energy(sigma->0) = -428.23675910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146519E+03 (-0.5124657E+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 = 46097.72280756
-Hartree energ DENC = -76204.05662750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95604484
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17138137
eigenvalues EBANDS = -7109.73844448
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.88492181 eV
energy without entropy = -943.05630317 energy(sigma->0) = -942.94204893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225698E+02 (-0.1221149E+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 = 46097.72280756
-Hartree energ DENC = -76204.05662750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95604484
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17752493
eigenvalues EBANDS = -7122.00157140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.14190516 eV
energy without entropy = -955.31943009 energy(sigma->0) = -955.20108014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4030438E+00 (-0.4025069E+00)
number of electron 560.0000508 magnetization
augmentation part 51.8850878 magnetization
Broyden mixing:
rms(total) = 0.81270E+01 rms(broyden)= 0.81213E+01
rms(prec ) = 0.84397E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -76204.05662750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95604484
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17671417
eigenvalues EBANDS = -7122.40380439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.54494892 eV
energy without entropy = -955.72166309 energy(sigma->0) = -955.60385364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1079430E+03 (-0.4712345E+02)
number of electron 560.0000425 magnetization
augmentation part 42.2469187 magnetization
Broyden mixing:
rms(total) = 0.37644E+01 rms(broyden)= 0.37620E+01
rms(prec ) = 0.37982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
1.1327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -77532.63440062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79404817
PAW double counting = 45901.66379803 -45505.03502600
entropy T*S EENTRO = 0.07350180
eigenvalues EBANDS = -5745.90387030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.60197038 eV
energy without entropy = -847.67547218 energy(sigma->0) = -847.62647098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6491664E+00 (-0.1480421E+01)
number of electron 560.0000424 magnetization
augmentation part 41.5644311 magnetization
Broyden mixing:
rms(total) = 0.14842E+01 rms(broyden)= 0.14839E+01
rms(prec ) = 0.15140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
1.2580 1.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -77750.35003856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.93608634
PAW double counting = 65487.43247923 -65090.48482172
entropy T*S EENTRO = 0.11110469
eigenvalues EBANDS = -5539.03759252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95280399 eV
energy without entropy = -847.06390868 energy(sigma->0) = -846.98983888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.2869278E+00 (-0.2166500E+00)
number of electron 560.0000429 magnetization
augmentation part 41.7806174 magnetization
Broyden mixing:
rms(total) = 0.60496E+00 rms(broyden)= 0.60486E+00
rms(prec ) = 0.62434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
1.0713 1.0713 2.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -77862.75441610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.03053727
PAW double counting = 75993.51635553 -75596.59328023
entropy T*S EENTRO = 0.02194840
eigenvalues EBANDS = -5430.32699965
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66587623 eV
energy without entropy = -846.68782463 energy(sigma->0) = -846.67319237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.1056486E+00 (-0.7747525E-01)
number of electron 560.0000425 magnetization
augmentation part 41.7069938 magnetization
Broyden mixing:
rms(total) = 0.15787E+00 rms(broyden)= 0.15754E+00
rms(prec ) = 0.17372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
2.4789 1.1279 1.1279 0.7956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -77977.42630444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.95957692
PAW double counting = 82575.45323262 -82179.06610664
entropy T*S EENTRO = 0.05826998
eigenvalues EBANDS = -5319.97887466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56022768 eV
energy without entropy = -846.61849765 energy(sigma->0) = -846.57965100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.3851211E-01 (-0.1688283E-01)
number of electron 560.0000428 magnetization
augmentation part 41.6739098 magnetization
Broyden mixing:
rms(total) = 0.12620E+00 rms(broyden)= 0.12569E+00
rms(prec ) = 0.14765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
2.5041 1.2777 1.0678 0.8217 0.5343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -78007.71270407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12015523
PAW double counting = 83250.62923624 -82854.27759010
entropy T*S EENTRO = 0.11128945
eigenvalues EBANDS = -5290.83208088
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52171557 eV
energy without entropy = -846.63300502 energy(sigma->0) = -846.55881205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.2297117E-01 (-0.1031331E-01)
number of electron 560.0000425 magnetization
augmentation part 41.6698706 magnetization
Broyden mixing:
rms(total) = 0.10233E+00 rms(broyden)= 0.10172E+00
rms(prec ) = 0.11431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
2.5436 1.3669 1.0621 0.9028 0.9028 0.3545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -78019.99182923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30275002
PAW double counting = 83106.84729358 -82710.45478333
entropy T*S EENTRO = 0.13378713
eigenvalues EBANDS = -5278.77594112
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49874440 eV
energy without entropy = -846.63253153 energy(sigma->0) = -846.54334011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.1109775E-01 (-0.9807941E-02)
number of electron 560.0000426 magnetization
augmentation part 41.6726518 magnetization
Broyden mixing:
rms(total) = 0.60850E-01 rms(broyden)= 0.60530E-01
rms(prec ) = 0.72977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1432
2.5591 1.5352 1.0474 0.9356 0.9356 0.6600 0.3298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -78030.81392309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45422588
PAW double counting = 82950.13613610 -82553.69429843
entropy T*S EENTRO = 0.13494788
eigenvalues EBANDS = -5268.14471354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48764665 eV
energy without entropy = -846.62259453 energy(sigma->0) = -846.53262928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.5533682E-02 (-0.2823965E-02)
number of electron 560.0000425 magnetization
augmentation part 41.6718447 magnetization
Broyden mixing:
rms(total) = 0.43451E-01 rms(broyden)= 0.43279E-01
rms(prec ) = 0.52807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1135
2.5606 1.6330 1.0777 1.0777 1.0488 0.5934 0.5934 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -78042.04548871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55530549
PAW double counting = 82791.99526138 -82395.51827599
entropy T*S EENTRO = 0.14108635
eigenvalues EBANDS = -5257.04998004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48211297 eV
energy without entropy = -846.62319932 energy(sigma->0) = -846.52914175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.2975656E-02 (-0.2218794E-02)
number of electron 560.0000426 magnetization
augmentation part 41.6717851 magnetization
Broyden mixing:
rms(total) = 0.30954E-01 rms(broyden)= 0.30797E-01
rms(prec ) = 0.42285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
2.5196 2.3466 0.9763 0.9763 1.0220 1.0220 0.5145 0.5145 0.3187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -78050.93548385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61643380
PAW double counting = 82659.97952403 -82263.47213519
entropy T*S EENTRO = 0.14246389
eigenvalues EBANDS = -5248.24991856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47913731 eV
energy without entropy = -846.62160121 energy(sigma->0) = -846.52662528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.8507917E-03 (-0.1907830E-02)
number of electron 560.0000426 magnetization
augmentation part 41.6710207 magnetization
Broyden mixing:
rms(total) = 0.40643E-01 rms(broyden)= 0.40348E-01
rms(prec ) = 0.53695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0599
2.5514 2.1408 1.1256 1.1256 0.9894 0.9894 0.5412 0.5412 0.3422 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -78064.97012307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70881722
PAW double counting = 82467.47342619 -82070.92167448
entropy T*S EENTRO = 0.14715626
eigenvalues EBANDS = -5234.35586720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47828652 eV
energy without entropy = -846.62544278 energy(sigma->0) = -846.52733861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1739615E-02 (-0.6666076E-03)
number of electron 560.0000425 magnetization
augmentation part 41.6705547 magnetization
Broyden mixing:
rms(total) = 0.21024E-01 rms(broyden)= 0.20796E-01
rms(prec ) = 0.28646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0701
2.6550 2.3257 1.1793 1.1793 1.0492 1.0492 0.8292 0.5303 0.4311 0.3082
0.2341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -78067.25393235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71319542
PAW double counting = 82499.74865342 -82103.19883301
entropy T*S EENTRO = 0.14679112
eigenvalues EBANDS = -5232.07240006
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47654691 eV
energy without entropy = -846.62333803 energy(sigma->0) = -846.52547728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.4619600E-03 (-0.4521945E-03)
number of electron 560.0000426 magnetization
augmentation part 41.6706190 magnetization
Broyden mixing:
rms(total) = 0.11906E-01 rms(broyden)= 0.11778E-01
rms(prec ) = 0.18810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
2.8028 2.5591 1.2571 1.2571 1.1092 1.1092 0.8139 0.8139 0.4503 0.4503
0.3109 0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -78076.82683128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76445413
PAW double counting = 82461.93793939 -82065.36705155
entropy T*S EENTRO = 0.14677393
eigenvalues EBANDS = -5222.57227204
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47700887 eV
energy without entropy = -846.62378280 energy(sigma->0) = -846.52593351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1962899E-02 (-0.2612274E-03)
number of electron 560.0000426 magnetization
augmentation part 41.6707630 magnetization
Broyden mixing:
rms(total) = 0.10302E-01 rms(broyden)= 0.10271E-01
rms(prec ) = 0.14851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0972
2.9461 2.5728 1.2564 1.2564 1.2094 1.2094 0.8721 0.8721 0.6397 0.4521
0.4521 0.3080 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -78086.72630156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79755271
PAW double counting = 82431.29440538 -82034.70886133
entropy T*S EENTRO = 0.14909378
eigenvalues EBANDS = -5212.72483930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47897177 eV
energy without entropy = -846.62806555 energy(sigma->0) = -846.52866969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2890040E-02 (-0.1643163E-03)
number of electron 560.0000426 magnetization
augmentation part 41.6708127 magnetization
Broyden mixing:
rms(total) = 0.59008E-02 rms(broyden)= 0.58634E-02
rms(prec ) = 0.89039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
3.7925 2.6249 2.0668 1.1581 1.1581 1.0581 1.0581 1.0672 0.6973 0.6973
0.4454 0.4454 0.3086 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -78093.85533930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81742593
PAW double counting = 82452.31290643 -82055.72601560
entropy T*S EENTRO = 0.14951156
eigenvalues EBANDS = -5205.62032938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48186181 eV
energy without entropy = -846.63137336 energy(sigma->0) = -846.53169899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3961067E-02 (-0.6582060E-04)
number of electron 560.0000426 magnetization
augmentation part 41.6702861 magnetization
Broyden mixing:
rms(total) = 0.32399E-02 rms(broyden)= 0.32299E-02
rms(prec ) = 0.47773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
4.8933 2.6328 2.4052 1.2495 1.2495 1.0603 1.0603 0.8938 0.8938 0.6814
0.6814 0.4466 0.4466 0.3085 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -78101.80546899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84108652
PAW double counting = 82474.08138823 -82077.49544622
entropy T*S EENTRO = 0.15024848
eigenvalues EBANDS = -5197.69760944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48582287 eV
energy without entropy = -846.63607135 energy(sigma->0) = -846.53590570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1872464E-02 (-0.3545543E-04)
number of electron 560.0000426 magnetization
augmentation part 41.6699273 magnetization
Broyden mixing:
rms(total) = 0.44637E-02 rms(broyden)= 0.44497E-02
rms(prec ) = 0.54678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2653
5.2164 2.6591 2.4007 1.2946 1.2946 1.0550 1.0550 0.9539 0.9539 0.7382
0.7382 0.4465 0.4465 0.4668 0.3085 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -78104.92114388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84881208
PAW double counting = 82490.49183329 -82093.90967282
entropy T*S EENTRO = 0.15010738
eigenvalues EBANDS = -5194.58760995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48769534 eV
energy without entropy = -846.63780272 energy(sigma->0) = -846.53773113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.7506561E-03 (-0.9054374E-05)
number of electron 560.0000426 magnetization
augmentation part 41.6697887 magnetization
Broyden mixing:
rms(total) = 0.24168E-02 rms(broyden)= 0.24118E-02
rms(prec ) = 0.29411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
5.5402 2.6772 2.4211 1.3632 1.3632 1.0234 1.0234 1.0643 1.0643 0.7836
0.7836 0.6110 0.6110 0.4463 0.4463 0.3085 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -78105.96954470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84905718
PAW double counting = 82491.52114628 -82094.94041023
entropy T*S EENTRO = 0.15024194
eigenvalues EBANDS = -5193.53891502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48844599 eV
energy without entropy = -846.63868793 energy(sigma->0) = -846.53852664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.6210305E-03 (-0.3673060E-05)
number of electron 560.0000426 magnetization
augmentation part 41.6698436 magnetization
Broyden mixing:
rms(total) = 0.14320E-02 rms(broyden)= 0.14288E-02
rms(prec ) = 0.18072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3924
6.4810 3.0360 2.5779 1.7998 1.7998 1.0619 1.0619 1.1121 1.1121 0.7973
0.7973 0.7276 0.7276 0.5527 0.4463 0.4463 0.3085 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -78106.50065722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84692076
PAW double counting = 82492.82232732 -82096.24242662
entropy T*S EENTRO = 0.15004171
eigenvalues EBANDS = -5193.00525152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48906702 eV
energy without entropy = -846.63910873 energy(sigma->0) = -846.53908093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.5734213E-03 (-0.4525507E-05)
number of electron 560.0000426 magnetization
augmentation part 41.6699637 magnetization
Broyden mixing:
rms(total) = 0.14740E-02 rms(broyden)= 0.14676E-02
rms(prec ) = 0.19130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
6.7374 2.8637 2.5972 1.8226 1.8226 1.1362 1.1362 1.1018 1.1018 0.9176
0.9176 0.7973 0.7973 0.6528 0.5765 0.4463 0.4463 0.3085 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -78107.16040186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84559165
PAW double counting = 82497.29596804 -82100.71708383
entropy T*S EENTRO = 0.14989285
eigenvalues EBANDS = -5192.34358585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48964044 eV
energy without entropy = -846.63953329 energy(sigma->0) = -846.53960473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.9324043E-04 (-0.2258682E-05)
number of electron 560.0000426 magnetization
augmentation part 41.6698945 magnetization
Broyden mixing:
rms(total) = 0.64117E-03 rms(broyden)= 0.63221E-03
rms(prec ) = 0.76056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3927
6.9604 2.9992 2.4274 2.4274 1.3004 1.3004 1.1571 1.1571 1.0593 1.0593
0.9270 0.9270 0.7729 0.7729 0.5942 0.5942 0.4463 0.4463 0.3085 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -78107.28980819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84700874
PAW double counting = 82493.92009110 -82097.34098285
entropy T*S EENTRO = 0.14997129
eigenvalues EBANDS = -5192.21599234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48973368 eV
energy without entropy = -846.63970498 energy(sigma->0) = -846.53972412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.7503266E-04 (-0.6677765E-06)
number of electron 560.0000426 magnetization
augmentation part 41.6698516 magnetization
Broyden mixing:
rms(total) = 0.44127E-03 rms(broyden)= 0.43903E-03
rms(prec ) = 0.54475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
7.4428 3.3386 2.5248 2.4042 1.5394 1.5394 1.1531 1.1531 0.9894 0.9894
0.8765 0.8765 0.8925 0.8259 0.8259 0.6380 0.5918 0.4463 0.4463 0.3085
0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -78107.32277349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84698295
PAW double counting = 82492.87136052 -82096.29226917
entropy T*S EENTRO = 0.14995492
eigenvalues EBANDS = -5192.18304300
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48980872 eV
energy without entropy = -846.63976364 energy(sigma->0) = -846.53979369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5351815E-04 (-0.2219430E-06)
number of electron 560.0000426 magnetization
augmentation part 41.6698464 magnetization
Broyden mixing:
rms(total) = 0.31337E-03 rms(broyden)= 0.31299E-03
rms(prec ) = 0.39475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4782
7.7399 3.7355 2.5760 2.2199 2.2199 1.3393 1.3393 1.2315 1.0570 1.0570
1.0996 0.9330 0.9330 0.7897 0.7897 0.8175 0.6203 0.6032 0.4463 0.4463
0.3085 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -78107.37986675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84698136
PAW double counting = 82492.77479308 -82096.19560108
entropy T*S EENTRO = 0.14990617
eigenvalues EBANDS = -5192.12605357
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48986224 eV
energy without entropy = -846.63976840 energy(sigma->0) = -846.53983096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.2912115E-04 (-0.2055460E-06)
number of electron 560.0000426 magnetization
augmentation part 41.6698521 magnetization
Broyden mixing:
rms(total) = 0.15608E-03 rms(broyden)= 0.15344E-03
rms(prec ) = 0.20311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
7.9581 4.3268 2.6052 2.4213 2.1999 1.3385 1.3385 1.1711 1.1711 1.2966
0.9697 0.9697 0.9654 0.8871 0.8871 0.8116 0.8116 0.6091 0.6091 0.4463
0.4463 0.3085 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -78107.37687431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84678650
PAW double counting = 82492.55236170 -82095.97296013
entropy T*S EENTRO = 0.14983325
eigenvalues EBANDS = -5192.12901693
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48989136 eV
energy without entropy = -846.63972461 energy(sigma->0) = -846.53983577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9114628E-05 (-0.1635549E-06)
number of electron 560.0000426 magnetization
augmentation part 41.6698521 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46097.72280756
-Hartree energ DENC = -78107.36966137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84679179
PAW double counting = 82492.06891921 -82095.48934656
entropy T*S EENTRO = 0.14980783
eigenvalues EBANDS = -5192.13638992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48990047 eV
energy without entropy = -846.63970830 energy(sigma->0) = -846.53983641
--------------------------------------------------------------------------------------------------------
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 -90.0996 2 -90.1135 3 -90.1486 4 -89.9208 5 -89.9573
6 -90.1069 7 -90.2500 8 -90.0468 9 -90.0651 10 -89.6409
11 -89.9204 12 -90.2304 13 -90.1043 14 -90.0177 15 -90.2219
16 -90.0752 17 -90.9605 18 -89.9243 19 -90.1865 20 -90.0760
21 -90.2523 22 -90.0110 23 -89.9990 24 -90.5149 25 -89.9254
26 -90.3324 27 -90.0872 28 -91.0908 29 -90.6191 30 -90.4166
31 -90.2421 32 -75.4750 33 -76.0947 34 -75.9882 35 -76.0240
36 -76.4679 37 -75.9511 38 -75.9809 39 -75.6343 40 -75.9883
41 -76.1137 42 -76.0092 43 -75.7335 44 -75.9762 45 -76.2566
46 -75.9534 47 -76.4762 48 -75.4571 49 -75.9338 50 -75.9408
51 -75.8767 52 -76.4548 53 -76.0663 54 -75.9991 55 -76.1092
56 -75.9952 57 -76.0681 58 -76.0050 59 -76.1808 60 -75.9397
61 -75.9120 62 -76.3554 63 -75.4637 64 -76.2643 65 -75.9506
66 -76.7192 67 -76.5000 68 -76.2037 69 -75.9500 70 -76.3712
71 -76.0084 72 -76.1928 73 -76.0017 74 -76.3360 75 -76.0166
76 -76.5094 77 -76.0659 78 -76.1939 79 -75.4611 80 -75.8751
81 -75.9305 82 -76.4023 83 -76.5055 84 -75.9867 85 -75.9807
86 -76.6949 87 -76.0181 88 -76.3160 89 -76.0141 90 -76.2362
91 -75.9483 92 -75.9708 93 -75.9601 94 -75.8101 95 -76.2824
96 -76.2480 97 -76.1304 98 -76.1583 99 -75.7294 100 -75.7336
101 -76.0162 102 -38.9541 103 -40.6979 104 -38.9673 105 -40.6776
106 -38.9362 107 -40.7237 108 -38.9542 109 -40.7311 110 -40.2169
111 -40.2469 112 -40.4033 113 -40.0397 114 -39.8532 115 -40.0467
116 -40.2359 117 -39.8385
E-fermi : -2.3058 XC(G=0): -6.1304 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2000 2.00000
2 -21.6828 2.00000
3 -21.6315 2.00000
4 -21.5259 2.00000
5 -21.4943 2.00000
6 -21.3763 2.00000
7 -21.3704 2.00000
8 -21.3463 2.00000
9 -21.3142 2.00000
10 -21.2776 2.00000
11 -21.2693 2.00000
12 -21.2522 2.00000
13 -21.1798 2.00000
14 -21.1078 2.00000
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20 -20.8127 2.00000
21 -20.7720 2.00000
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27 -20.4432 2.00000
28 -20.4038 2.00000
29 -20.3430 2.00000
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37 -20.1023 2.00000
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53 -19.7047 2.00000
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55 -19.6685 2.00000
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58 -19.6534 2.00000
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60 -19.6367 2.00000
61 -19.6307 2.00000
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65 -19.5834 2.00000
66 -19.5692 2.00000
67 -19.5601 2.00000
68 -19.5500 2.00000
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79 -10.6240 2.00000
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82 -9.9661 2.00000
83 -9.9507 2.00000
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85 -9.7738 2.00000
86 -9.7686 2.00000
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88 -9.6918 2.00000
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90 -9.5847 2.00000
91 -9.5586 2.00000
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93 -9.0027 2.00000
94 -8.8994 2.00000
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96 -8.7955 2.00000
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98 -8.7200 2.00000
99 -8.6268 2.00000
100 -8.5984 2.00000
101 -8.5588 2.00000
102 -8.5081 2.00000
103 -8.4199 2.00000
104 -8.3135 2.00000
105 -8.2872 2.00000
106 -8.2361 2.00000
107 -8.1619 2.00000
108 -8.1022 2.00000
109 -8.0213 2.00000
110 -8.0150 2.00000
111 -8.0007 2.00000
112 -7.9865 2.00000
113 -7.9015 2.00000
114 -7.8808 2.00000
115 -7.8756 2.00000
116 -7.8254 2.00000
117 -7.8170 2.00000
118 -7.8003 2.00000
119 -7.7512 2.00000
120 -7.7173 2.00000
121 -7.6906 2.00000
122 -7.6516 2.00000
123 -7.6444 2.00000
124 -7.6053 2.00000
125 -7.5630 2.00000
126 -7.5339 2.00000
127 -7.5122 2.00000
128 -7.4770 2.00000
129 -7.4594 2.00000
130 -7.4380 2.00000
131 -7.3984 2.00000
132 -7.3871 2.00000
133 -7.3406 2.00000
134 -7.3349 2.00000
135 -7.3285 2.00000
136 -7.2401 2.00000
137 -7.1947 2.00000
138 -7.1789 2.00000
139 -6.9854 2.00000
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143 -6.0463 2.00000
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145 -5.7379 2.00000
146 -5.6684 2.00000
147 -5.6601 2.00000
148 -5.5740 2.00000
149 -5.4981 2.00000
150 -5.4755 2.00000
151 -5.4268 2.00000
152 -5.4081 2.00000
153 -5.3802 2.00000
154 -5.3441 2.00000
155 -5.3287 2.00000
156 -5.2822 2.00000
157 -5.2719 2.00000
158 -5.2678 2.00000
159 -5.2407 2.00000
160 -5.2107 2.00000
161 -5.2000 2.00000
162 -5.1572 2.00000
163 -5.1399 2.00000
164 -5.1247 2.00000
165 -5.1052 2.00000
166 -5.0930 2.00000
167 -5.0434 2.00000
168 -4.9954 2.00000
169 -4.9581 2.00000
170 -4.9380 2.00000
171 -4.9188 2.00000
172 -4.9010 2.00000
173 -4.8819 2.00000
174 -4.8358 2.00000
175 -4.8241 2.00000
176 -4.8156 2.00000
177 -4.7841 2.00000
178 -4.7575 2.00000
179 -4.7079 2.00000
180 -4.6959 2.00000
181 -4.6687 2.00000
182 -4.6435 2.00000
183 -4.6386 2.00000
184 -4.6154 2.00000
185 -4.5821 2.00000
186 -4.5605 2.00000
187 -4.5511 2.00000
188 -4.5379 2.00000
189 -4.5346 2.00000
190 -4.5129 2.00000
191 -4.4998 2.00000
192 -4.4422 2.00000
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194 -4.4133 2.00000
195 -4.3988 2.00000
196 -4.3906 2.00000
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199 -4.3254 2.00000
200 -4.2758 2.00000
201 -4.2443 2.00000
202 -4.2083 2.00000
203 -4.1876 2.00000
204 -4.1589 2.00000
205 -4.1410 2.00000
206 -4.1252 2.00000
207 -4.1115 2.00000
208 -4.0832 2.00000
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210 -4.0505 2.00000
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212 -4.0172 2.00000
213 -3.9751 2.00000
214 -3.9130 2.00000
215 -3.8878 2.00000
216 -3.8689 2.00000
217 -3.8537 2.00000
218 -3.8061 2.00000
219 -3.7874 2.00000
220 -3.7708 2.00000
221 -3.7592 2.00000
222 -3.7398 2.00000
223 -3.7220 2.00000
224 -3.6810 2.00000
225 -3.6589 2.00000
226 -3.6253 2.00000
227 -3.6175 2.00000
228 -3.5972 2.00000
229 -3.5816 2.00000
230 -3.5722 2.00000
231 -3.5571 2.00000
232 -3.5504 2.00000
233 -3.5355 2.00000
234 -3.4823 2.00000
235 -3.4743 2.00000
236 -3.4247 2.00000
237 -3.4172 2.00000
238 -3.4031 2.00000
239 -3.3833 2.00000
240 -3.3653 2.00000
241 -3.3609 2.00000
242 -3.3163 2.00000
243 -3.2953 2.00000
244 -3.2766 2.00000
245 -3.2475 2.00000
246 -3.2089 2.00000
247 -3.1843 2.00000
248 -3.1666 2.00000
249 -3.1570 2.00000
250 -3.1488 2.00000
251 -3.1219 2.00000
252 -3.1057 2.00000
253 -3.0800 2.00000
254 -3.0537 2.00000
255 -3.0291 2.00000
256 -3.0014 2.00001
257 -2.9924 2.00001
258 -2.9608 2.00004
259 -2.9585 2.00004
260 -2.9383 2.00007
261 -2.9370 2.00008
262 -2.8978 2.00023
263 -2.8810 2.00037
264 -2.8540 2.00074
265 -2.8485 2.00085
266 -2.7972 2.00280
267 -2.7501 2.00733
268 -2.7240 2.01178
269 -2.6956 2.01879
270 -2.6590 2.03155
271 -2.6539 2.03365
272 -2.5920 2.06120
273 -2.5490 2.07089
274 -2.5375 2.06942
275 -2.5002 2.04391
276 -2.4765 2.00502
277 -2.4591 1.96189
278 -2.4479 1.92677
279 -2.4081 1.75279
280 -2.3957 1.68222
281 2.6881 -0.00000
282 3.1138 0.00000
283 3.6538 0.00000
284 4.0466 0.00000
285 4.3704 0.00000
286 4.3920 0.00000
287 4.4929 0.00000
288 4.5795 0.00000
289 4.6675 0.00000
290 4.8424 0.00000
291 4.9675 0.00000
292 5.0602 0.00000
293 5.1046 0.00000
294 5.2834 0.00000
295 5.2989 0.00000
296 5.3657 0.00000
297 5.3954 0.00000
298 5.4450 0.00000
299 5.5353 0.00000
300 5.5460 0.00000
301 5.5803 0.00000
302 5.7192 0.00000
303 5.7815 0.00000
304 5.8344 0.00000
305 5.8751 0.00000
306 5.9452 0.00000
307 6.0302 0.00000
308 6.1151 0.00000
309 6.1559 0.00000
310 6.2267 0.00000
311 6.2517 0.00000
312 6.2802 0.00000
313 6.3416 0.00000
314 6.3767 0.00000
315 6.4183 0.00000
316 6.4472 0.00000
317 6.4782 0.00000
318 6.4989 0.00000
319 6.5566 0.00000
320 6.5607 0.00000
321 6.6075 0.00000
322 6.6214 0.00000
323 6.6439 0.00000
324 6.6967 0.00000
325 6.7071 0.00000
326 6.7654 0.00000
327 6.7937 0.00000
328 6.8122 0.00000
329 6.8636 0.00000
330 6.8875 0.00000
331 6.9201 0.00000
332 6.9398 0.00000
333 6.9522 0.00000
334 7.0096 0.00000
335 7.0294 0.00000
336 7.0604 0.00000
337 7.1018 0.00000
338 7.1093 0.00000
339 7.1309 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1804 2.00000
2 -21.7290 2.00000
3 -21.5879 2.00000
4 -21.5296 2.00000
5 -21.4578 2.00000
6 -21.4440 2.00000
7 -21.4032 2.00000
8 -21.3363 2.00000
9 -21.2721 2.00000
10 -21.2569 2.00000
11 -21.2320 2.00000
12 -21.1912 2.00000
13 -21.1543 2.00000
14 -21.1389 2.00000
15 -21.1237 2.00000
16 -21.0958 2.00000
17 -21.0341 2.00000
18 -20.9896 2.00000
19 -20.7995 2.00000
20 -20.7710 2.00000
21 -20.7380 2.00000
22 -20.7177 2.00000
23 -20.6598 2.00000
24 -20.6184 2.00000
25 -20.4988 2.00000
26 -20.4811 2.00000
27 -20.4517 2.00000
28 -20.4293 2.00000
29 -20.4181 2.00000
30 -20.3691 2.00000
31 -20.2752 2.00000
32 -20.2396 2.00000
33 -20.1974 2.00000
34 -20.1751 2.00000
35 -20.1522 2.00000
36 -20.1453 2.00000
37 -20.1183 2.00000
38 -20.0639 2.00000
39 -20.0273 2.00000
40 -20.0102 2.00000
41 -19.9690 2.00000
42 -19.9378 2.00000
43 -19.9070 2.00000
44 -19.8871 2.00000
45 -19.8680 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 57525.84248 57560.56667-68988.87510 16.03207 291.42600 -177.97651
Hartree 67641.86584 67315.66995-56850.18112 32.90571 287.23858 -67.58549
E(xc) -2611.17967 -2609.29845 -2610.84246 0.84260 -0.11459 -0.42328
Local ************************117949.12704 -24.50873 -581.76864 204.34121
n-local -802.62177 -794.49040 -778.59645 -9.01958 -1.00629 -3.22879
augment 337.12068 331.05385 328.71030 -0.41646 0.33222 2.92986
Kinetic 10561.40311 10464.08569 10425.02792 -8.54405 3.58538 44.38456
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4847539 -25.1054593 -42.0326615 7.2915609 -0.3073418 2.4415748
in kB -11.1527645 -18.0819971 -30.2736729 5.2516857 -0.2213603 1.7585238
external PRESSURE = -19.8361448 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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-.140E+02 0.113E+03 -.342E+03 0.387E+01 -.128E+03 0.323E+03 0.101E+02 0.150E+02 0.189E+02 -.136E-03 -.343E-04 0.129E-04
-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.162E-03 -.545E-03 0.361E-03
-.780E+02 -.452E+02 0.116E+03 0.961E+02 0.566E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.450E-03 -.187E-03 0.365E-03
-.327E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.220E-03 -.259E-03 0.697E-03
-.643E+02 -.105E+03 -.486E+03 0.732E+02 0.129E+03 0.480E+03 -.900E+01 -.240E+02 0.578E+01 -.256E-03 -.432E-03 0.706E-04
-.539E-01 0.700E+02 0.696E+03 0.473E+00 -.869E+02 -.700E+03 -.325E+00 0.168E+02 0.342E+01 0.475E-03 -.321E-03 0.364E-03
0.920E+01 0.624E+02 -.125E+03 -.134E+02 -.781E+02 0.111E+03 0.530E+01 0.154E+02 0.122E+02 -.308E-03 -.143E-03 0.386E-03
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.404E-03 -.229E-03 0.851E-03
-.486E+01 -.146E+03 -.323E+03 -.232E+01 0.168E+03 0.336E+03 0.717E+01 -.212E+02 -.138E+02 -.851E-04 -.258E-03 -.103E-03
-.309E+02 0.590E+02 0.147E+03 0.361E+02 -.741E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.749E-03 0.812E-04 0.715E-03
0.169E+02 0.217E+03 -.899E+03 -.229E+02 -.240E+03 0.914E+03 0.606E+01 0.229E+02 -.156E+02 0.798E-04 0.171E-03 -.194E-03
-.147E+02 -.617E+02 0.290E+03 0.181E+02 0.780E+02 -.299E+03 -.339E+01 -.163E+02 0.895E+01 -.177E-03 -.401E-04 0.438E-03
0.794E+02 0.124E+03 -.992E+03 -.917E+02 -.127E+03 0.102E+04 0.122E+02 0.304E+01 -.289E+02 0.138E-03 0.142E-03 -.777E-04
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.417E-03 -.150E-03 0.788E-03
0.443E+02 -.577E+02 -.112E+03 -.554E+02 0.699E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 -.546E-04 -.713E-04 0.102E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.356E-03 0.127E-03 0.656E-03
0.401E+01 0.423E+01 -.491E+03 -.478E+01 -.190E+02 0.480E+03 0.800E+00 0.147E+02 0.104E+02 -.246E-03 0.164E-03 -.222E-04
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.185E-03 0.429E-03 0.485E-03
-.609E+02 -.366E+02 0.806E+02 0.760E+02 0.486E+02 -.936E+02 -.151E+02 -.119E+02 0.129E+02 -.484E-03 0.244E-03 0.361E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.227E-03 0.247E-03 0.636E-03
-.105E+03 0.600E+02 -.646E+03 0.123E+03 -.681E+02 0.654E+03 -.180E+02 0.801E+01 -.774E+01 -.319E-03 0.291E-03 -.446E-04
0.445E+01 0.491E+02 0.702E+03 -.451E+01 -.641E+02 -.706E+03 0.158E+00 0.151E+02 0.361E+01 0.429E-03 0.195E-03 0.275E-03
0.483E+02 0.627E+02 -.182E+03 -.625E+02 -.758E+02 0.167E+03 0.132E+02 0.133E+02 0.174E+02 -.378E-03 0.247E-03 0.262E-03
0.122E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.454E-03 0.320E-03 0.638E-03
0.264E+02 0.158E+02 -.389E+03 -.366E+02 -.911E+01 0.401E+03 0.102E+02 -.670E+01 -.121E+02 -.122E-03 0.252E-03 -.108E-03
-.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.969E+01 0.738E+01 -.145E+02 -.773E-03 -.214E-04 0.763E-03
0.718E+02 -.113E+03 -.648E+03 -.903E+02 0.114E+03 0.629E+03 0.185E+02 -.101E+01 0.196E+02 0.207E-03 -.160E-03 -.269E-04
-.235E+02 -.527E+02 0.302E+03 0.292E+02 0.658E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.327E-03 0.149E-03 0.458E-03
0.331E+02 -.135E+03 -.839E+03 -.454E+01 0.120E+03 0.837E+03 -.289E+02 0.156E+02 0.283E+01 0.213E-04 -.167E-03 0.476E-04
0.707E+02 0.937E+02 -.915E+03 -.788E+02 -.971E+02 0.929E+03 0.816E+01 0.357E+01 -.133E+02 0.851E-04 -.318E-03 0.482E-04
0.690E+01 -.162E+02 -.501E+03 -.274E+02 0.419E+02 0.494E+03 0.205E+02 -.257E+02 0.750E+01 0.261E-03 -.292E-03 -.108E-03
-.851E+02 -.170E+03 -.944E+03 0.114E+03 0.165E+03 0.969E+03 -.293E+02 0.559E+01 -.254E+02 -.131E-03 0.714E-04 -.307E-03
-.110E+03 0.688E+01 -.922E+03 0.132E+03 0.242E+02 0.932E+03 -.223E+02 -.310E+02 -.102E+02 -.222E-03 -.345E-03 0.368E-03
0.785E+02 -.148E+03 -.685E+03 -.913E+02 0.171E+03 0.658E+03 0.128E+02 -.222E+02 0.270E+02 -.467E-04 -.126E-03 0.896E-04
-.108E+03 0.100E+03 -.916E+03 0.103E+03 -.135E+03 0.931E+03 0.498E+01 0.349E+02 -.150E+02 0.175E-03 -.471E-03 -.122E-03
0.154E+03 -.130E+03 -.853E+03 -.186E+03 0.147E+03 0.837E+03 0.319E+02 -.170E+02 0.162E+02 -.133E-03 -.428E-03 -.151E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.767E-04 0.528E-04 -.108E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.325E-04 -.112E-03 0.446E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.291E-04 -.321E-04 0.494E-04
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.291E-04 0.668E-04 0.340E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.448E-04 0.863E-05 0.505E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.227E-05 -.114E-03 0.184E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.455E-04 0.545E-04 0.123E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.724E-05 0.793E-04 0.479E-04
-.289E+02 0.415E+02 -.289E+02 0.342E+02 -.449E+02 0.244E+02 -.532E+01 0.344E+01 0.451E+01 -.904E-05 -.624E-05 -.961E-05
0.458E+02 0.546E+02 -.941E+02 -.516E+02 -.593E+02 0.907E+02 0.577E+01 0.467E+01 0.342E+01 -.211E-04 0.637E-04 -.213E-05
0.502E+02 -.746E+02 -.146E+03 -.554E+02 0.810E+02 0.146E+03 0.518E+01 -.641E+01 0.471E+00 0.257E-04 0.906E-06 -.429E-04
-.257E+02 0.749E+02 -.160E+03 0.280E+02 -.827E+02 0.161E+03 -.231E+01 0.779E+01 -.356E+00 -.248E-04 -.217E-05 0.480E-04
0.242E+02 -.576E+01 -.197E+03 -.284E+02 0.333E+01 0.204E+03 0.413E+01 0.243E+01 -.659E+01 0.210E-04 -.121E-04 -.394E-04
-.768E+02 -.533E+02 -.157E+03 0.830E+02 0.586E+02 0.158E+03 -.624E+01 -.536E+01 -.845E+00 -.954E-05 -.120E-03 -.333E-04
-.107E+02 -.992E+01 -.196E+03 0.133E+02 0.947E+01 0.203E+03 -.263E+01 0.395E+00 -.779E+01 -.557E-04 -.647E-04 -.136E-03
0.433E+02 -.684E+02 -.204E+03 -.454E+02 0.719E+02 0.209E+03 0.232E+01 -.394E+01 -.653E+01 0.532E-05 -.419E-04 -.873E-05
-----------------------------------------------------------------------------------------------
-.925E+02 -.810E+02 0.489E+02 0.384E-12 0.625E-12 0.372E-11 0.925E+02 0.809E+02 -.489E+02 0.210E-03 -.237E-02 0.242E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.038810 0.028850 0.027271
3.58959 1.21708 7.20073 -0.059814 -0.049803 0.028667
2.95282 0.87621 14.28022 0.081413 -0.062956 -0.088904
0.92656 3.88259 3.51145 -0.024542 -0.002545 0.086217
0.85831 3.73111 10.84176 -0.234810 0.299893 -0.676302
3.37277 3.62283 5.36114 0.018730 0.009572 0.078324
3.32504 3.40924 12.58104 0.054628 0.007840 -0.058796
1.20356 6.15965 8.95365 -0.040769 -0.147602 0.105271
3.64701 6.09212 7.18926 0.036598 0.018760 0.114842
3.07254 5.81871 14.37392 0.017942 0.049597 0.153402
1.05408 8.74028 3.43899 0.016510 0.001249 0.095731
0.80825 8.54511 10.86511 0.197302 -0.048410 -0.043542
3.45220 8.50379 5.35799 -0.001861 -0.044004 0.099406
3.30787 8.20423 12.62072 0.187183 0.055456 -0.143952
6.03615 1.69686 9.06506 0.065129 -0.090254 -0.217975
8.42030 0.97298 7.22532 0.067540 0.001999 0.004311
7.89562 1.20640 14.46569 0.074354 0.016328 0.059013
5.76205 3.60490 3.48479 0.010795 0.020265 0.083171
5.79472 4.14746 10.80471 -0.195037 0.884168 -0.283938
8.20043 3.39586 5.38124 0.033023 -0.003665 0.100184
8.11308 3.44747 12.56092 0.058184 0.081556 0.039965
6.10805 6.62384 9.02796 -0.058358 -0.066971 0.121042
8.48264 5.90085 7.15209 -0.013781 0.033167 0.093930
7.92567 6.41747 15.31612 -0.084797 0.090410 0.075044
5.83325 8.48218 3.46283 -0.001534 0.013725 0.090219
5.69748 9.02149 10.85720 0.350937 -0.683290 0.573907
8.29882 8.29484 5.30974 0.010649 -0.016592 0.130078
8.13251 8.33808 12.78214 0.066814 0.156595 -0.073134
9.38865 3.79246 15.24662 0.004560 -0.050837 -0.041420
5.26990 2.17398 15.29804 -0.020330 -0.076261 -0.092424
5.93073 4.82388 16.88377 0.062299 0.082215 0.161338
0.64439 0.17696 2.42622 -0.011116 -0.009138 -0.033545
0.74100 0.30869 10.27768 -0.116055 0.014618 -0.094620
2.88448 2.37469 6.29324 -0.005646 0.042203 -0.023105
2.96421 1.83829 12.94891 0.000880 -0.031970 0.020096
1.45151 2.64674 2.52576 0.005904 0.007233 -0.042471
1.46876 2.72366 9.72716 -0.026940 -0.087773 -0.043200
4.02164 4.79926 6.28100 0.008374 -0.112232 -0.062355
3.43891 4.30673 13.93485 -0.004228 -0.036817 0.056350
4.47974 3.03892 4.31776 0.057308 -0.021587 -0.053148
4.31661 3.68215 11.26569 -0.505310 -0.680941 1.296849
2.11706 4.27240 4.55941 -0.073273 0.018508 -0.056881
1.87598 3.95936 12.04789 -0.012227 -0.006728 0.002306
2.55190 0.71329 8.35220 0.037577 0.001107 -0.027319
1.46370 0.72079 14.92550 0.006990 0.006290 0.016027
0.08341 1.43866 7.87971 -0.019697 0.026782 -0.039961
8.73670 2.25822 15.42191 -0.046810 0.038779 -0.021980
0.44175 5.09899 2.57529 0.004332 -0.002401 -0.020010
0.63773 5.16482 10.10864 -0.232739 0.115062 -0.334967
2.95125 7.26048 6.28911 -0.024830 0.084727 -0.071285
3.62327 6.70929 13.12072 -0.041500 -0.044279 -0.032808
1.56248 7.45987 2.50371 0.001891 -0.013149 -0.034800
1.35048 7.61258 9.66019 -0.026477 0.093481 0.069109
4.05657 9.69745 6.29069 0.016691 -0.063352 -0.045481
3.63797 9.20822 13.85726 -0.048516 0.063945 0.099950
4.59099 7.91576 4.35308 0.063547 0.008278 -0.046698
4.23281 8.50859 11.33557 0.340468 0.239688 -0.422780
2.22236 9.13945 4.50719 -0.070643 0.020743 -0.058945
1.76481 8.45733 12.18091 -0.140548 0.065101 -0.046152
2.64685 5.65476 8.40204 0.019293 0.021325 -0.054456
0.22681 6.28753 7.66557 0.007955 0.045341 -0.053094
9.02625 5.28863 15.89230 0.120334 -0.034110 0.004997
5.38392 9.65427 2.45359 0.028630 -0.018981 -0.029768
5.55520 0.81078 10.34841 0.088147 -0.040111 0.245600
7.91224 1.92803 6.01403 -0.023681 0.065285 -0.030704
7.60964 1.96107 13.03394 -0.045873 -0.023434 0.008212
6.28554 2.33641 2.54176 -0.006823 -0.006076 -0.034418
6.36658 3.19261 9.61539 0.063476 -0.049215 0.198226
8.51294 4.36385 6.64820 -0.005868 -0.108639 -0.090172
8.93123 4.18974 13.73170 -0.046711 0.001733 -0.003540
9.44878 3.23774 4.36018 0.093995 -0.016545 -0.078608
9.16950 3.21020 11.41731 1.122177 -0.313459 -1.770245
6.92645 3.97821 4.56292 -0.071829 0.021638 -0.052887
6.82878 4.26215 12.05729 -0.014177 0.006090 -0.009249
7.34095 0.97883 8.43504 -0.098582 0.032152 0.063750
6.48596 1.02607 15.29953 0.049347 -0.094546 -0.006254
4.89956 1.84076 7.92183 0.037554 0.015713 0.051851
3.82791 1.46439 15.53639 -0.106884 -0.013069 -0.002379
5.34721 4.79373 2.48188 0.013959 0.009059 -0.048414
5.67529 5.67096 10.26805 -0.186697 0.023308 -0.317981
7.99725 6.80777 5.89551 -0.018524 0.075653 -0.070595
8.02305 7.00748 13.76213 0.032241 -0.045179 -0.044020
6.32564 7.19929 2.52386 0.009448 0.001360 -0.031628
6.26555 8.12359 9.63228 -0.010597 0.117152 -0.056632
8.61515 9.23336 6.60173 0.006153 -0.075104 -0.063287
8.58552 9.53905 13.92948 0.011700 -0.034409 -0.020066
9.54610 8.16156 4.28925 0.094645 -0.005291 -0.075020
9.07397 8.10290 11.39116 -0.988450 0.221694 2.076876
7.02883 8.89158 4.49465 -0.086232 0.052632 -0.078442
6.70305 8.84978 12.17133 -0.065744 0.004713 -0.054981
7.51065 6.08997 8.43386 0.003664 -0.017174 -0.032953
6.49830 5.66250 15.57220 -0.047345 -0.032196 0.077180
5.01577 6.66898 7.83504 -0.034847 0.013959 -0.084905
3.91863 5.99381 15.75481 -0.280191 0.399080 0.528347
5.40425 3.35836 16.37378 0.034696 0.159056 0.136288
5.27892 2.70096 13.73237 -0.012660 0.014920 -0.027108
8.13121 7.64285 16.39336 0.013073 -0.001421 -0.006292
1.17368 3.58033 15.74893 0.004812 0.045994 0.010615
1.53260 6.32505 14.59180 -0.008745 -0.003370 -0.047228
7.18793 4.40349 17.89193 0.081423 0.035773 -0.027288
4.90567 5.63516 17.92855 0.227250 -0.191513 -0.085012
0.95210 1.12076 2.52247 -0.001110 -0.003913 0.005195
1.89314 2.93082 1.70904 0.006633 -0.012181 0.018599
0.88183 5.99330 2.57623 -0.000676 -0.007752 0.010590
1.99364 7.70856 1.66965 0.000927 -0.009802 0.034081
5.71907 0.84666 2.54068 0.000849 -0.013222 -0.012531
6.66177 2.60193 1.68657 0.001416 -0.006385 0.023488
5.72170 5.71592 2.54705 0.005221 -0.006565 0.007973
6.71525 7.45201 1.67072 0.007505 -0.012685 0.030397
5.96461 2.25185 13.18629 -0.029253 0.048131 0.027363
0.78906 0.16221 14.49341 -0.056045 -0.016056 -0.011242
7.50905 8.38632 16.31098 0.053529 0.009430 0.038422
1.43048 2.63521 15.77802 0.007549 0.006602 0.004596
1.06003 6.01733 15.38883 -0.023090 0.012302 -0.025043
7.90495 5.05478 17.97714 0.022080 -0.067206 -0.024103
5.23888 5.57432 18.84158 0.018856 -0.048168 -0.061363
3.60129 6.49405 16.54123 0.204548 -0.376951 -0.629862
-----------------------------------------------------------------------------------
total drift: 0.040024 -0.019459 0.073953
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4899004710 eV
energy without entropy= -846.6397082985 energy(sigma->0) = -846.53983641
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.501 2.115
4 0.627 0.982 0.504 2.113
5 0.624 0.997 0.531 2.152
6 0.619 0.975 0.509 2.103
7 0.608 0.933 0.477 2.017
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.994 0.508 2.133
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.974 0.508 2.102
14 0.628 1.003 0.531 2.163
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.519 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.936 0.461 2.015
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 0.884 0.425 1.907
29 0.622 0.953 0.471 2.046
30 0.625 0.975 0.496 2.095
31 0.615 0.930 0.455 2.001
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.973 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.002 0.006 4.246
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.993 0.006 4.239
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.985 0.007 4.233
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 1.234 2.998 0.005 4.237
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.954 0.006 4.201
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 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 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.955 0.007 4.201
77 1.231 3.006 0.005 4.241
78 1.242 2.974 0.007 4.224
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.966 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.953 0.005 4.196
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.970 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.240 2.974 0.009 4.224
95 1.228 3.002 0.004 4.235
96 1.246 2.977 0.011 4.234
97 1.244 2.952 0.011 4.207
98 1.246 2.957 0.011 4.214
99 1.244 2.961 0.010 4.216
100 1.245 2.949 0.011 4.205
101 1.248 2.939 0.011 4.199
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.159
116 0.154 0.006 0.000 0.160
117 0.147 0.005 0.000 0.152
--------------------------------------------------
tot 108.13 239.29 16.11 363.53
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): 1071.379
User time (sec): 856.604
System time (sec): 214.775
Elapsed time (sec): 1072.260
Maximum memory used (kb): 948016.
Average memory used (kb): N/A
Minor page faults: 322528
Major page faults: 0
Voluntary context switches: 25394