iterations/neb0_image08_iter63_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 17:38:55
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 0.609- 55 1.62 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 0.349 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 99 1.63 51 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.124 0.618- 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 1.58 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 1.64 97 1.64 82 1.67 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
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 1.69 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.541 0.223 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.609 0.495 0.721- 95 1.64 92 1.66 101 1.66 100 1.67
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.304 0.188 0.553- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.352 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 0.192 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 1.67
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.371 0.688 0.560- 14 1.61 10 1.64
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.869 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.927 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 0.916 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.58 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 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.392 0.151 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.823 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 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.520- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.667 0.581 0.665- 24 1.64 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.673- 117 0.96 10 1.63
95 0.555 0.345 0.699- 30 1.61 31 1.64
96 0.541 0.278 0.586- 110 0.98 30 1.65
97 0.835 0.785 0.700- 112 0.97 24 1.64
98 0.121 0.368 0.672- 113 0.98 29 1.62
99 0.157 0.649 0.623- 114 0.98 10 1.63
100 0.738 0.452 0.764- 115 0.97 31 1.67
101 0.504 0.577 0.765- 116 0.97 31 1.66
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.612 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 0.271 0.674- 98 0.98
114 0.109 0.618 0.657- 99 0.98
115 0.812 0.519 0.767- 100 0.97
116 0.538 0.572 0.804- 101 0.97
117 0.370 0.665 0.706- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.303073180 0.089641910 0.609355820
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341135810 0.349487570 0.536990630
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.314952130 0.597092200 0.613642980
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339763120 0.842367360 0.538536780
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810347920 0.123952020 0.617586610
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832721930 0.353986660 0.536220180
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813376980 0.659092520 0.653887650
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834759650 0.856154320 0.545519700
0.963461280 0.389205630 0.650822290
0.540610560 0.222940590 0.652960830
0.608799570 0.495401330 0.720789360
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304046520 0.188262040 0.552589510
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.352491010 0.441826620 0.594791660
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192498360 0.406201530 0.514219940
0.261885800 0.073200270 0.356510000
0.150161490 0.073882090 0.637069540
0.008559350 0.147641230 0.336342060
0.896576250 0.232086910 0.658251630
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.370995620 0.688177340 0.559689360
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373132610 0.945141550 0.591642710
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180690700 0.868598030 0.519915900
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927195310 0.543111970 0.678297200
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.780611860 0.201329980 0.556431660
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916373920 0.430104350 0.586170290
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700837480 0.437469840 0.514646180
0.753356380 0.100451130 0.360046030
0.665628210 0.104925840 0.653087050
0.502812360 0.188906410 0.338139770
0.392080330 0.150673640 0.663114690
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823292850 0.719257850 0.587454500
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880637780 0.978942440 0.594632650
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687850720 0.908195750 0.519509090
0.770772090 0.624976230 0.359995680
0.667045850 0.581212450 0.664793040
0.514737690 0.684396840 0.334435130
0.401516270 0.615912240 0.672714240
0.555388060 0.344826880 0.699233430
0.541397830 0.277507350 0.586187240
0.835086420 0.784804430 0.699789330
0.120541910 0.367888100 0.672244550
0.156981280 0.649040750 0.622663940
0.738302410 0.452084400 0.763580120
0.504001420 0.577254970 0.765399490
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
0.611813980 0.231494160 0.562960750
0.080629360 0.016597640 0.618653950
0.771124860 0.861018470 0.696499100
0.146830050 0.270840160 0.673502040
0.108724700 0.617632810 0.656765670
0.811856590 0.518615820 0.767222200
0.537941010 0.571805880 0.804295310
0.369869320 0.665187810 0.705510780
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
0.30307318 0.08964191 0.60935582
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34113581 0.34948757 0.53699063
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31495213 0.59709220 0.61364298
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33976312 0.84236736 0.53853678
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81034792 0.12395202 0.61758661
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83272193 0.35398666 0.53622018
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81337698 0.65909252 0.65388765
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83475965 0.85615432 0.54551970
0.96346128 0.38920563 0.65082229
0.54061056 0.22294059 0.65296083
0.60879957 0.49540133 0.72078936
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30404652 0.18826204 0.55258951
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35249101 0.44182662 0.59479166
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19249836 0.40620153 0.51421994
0.26188580 0.07320027 0.35651000
0.15016149 0.07388209 0.63706954
0.00855935 0.14764123 0.33634206
0.89657625 0.23208691 0.65825163
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37099562 0.68817734 0.55968936
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37313261 0.94514155 0.59164271
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18069070 0.86859803 0.51991590
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92719531 0.54311197 0.67829720
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78061186 0.20132998 0.55643166
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91637392 0.43010435 0.58617029
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70083748 0.43746984 0.51464618
0.75335638 0.10045113 0.36004603
0.66562821 0.10492584 0.65308705
0.50281236 0.18890641 0.33813977
0.39208033 0.15067364 0.66311469
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82329285 0.71925785 0.58745450
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88063778 0.97894244 0.59463265
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68785072 0.90819575 0.51950909
0.77077209 0.62497623 0.35999568
0.66704585 0.58121245 0.66479304
0.51473769 0.68439684 0.33443513
0.40151627 0.61591224 0.67271424
0.55538806 0.34482688 0.69923343
0.54139783 0.27750735 0.58618724
0.83508642 0.78480443 0.69978933
0.12054191 0.36788810 0.67224455
0.15698128 0.64904075 0.62266394
0.73830241 0.45208440 0.76358012
0.50400142 0.57725497 0.76539949
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
0.61181398 0.23149416 0.56296075
0.08062936 0.01659764 0.61865395
0.77112486 0.86101847 0.69649910
0.14683005 0.27084016 0.67350204
0.10872470 0.61763281 0.65676567
0.81185659 0.51861582 0.76722220
0.53794101 0.57180588 0.80429531
0.36986932 0.66518781 0.70551078
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95324205 0.87349946 14.27579316
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32413650 3.40551872 12.58044464
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.06899434 5.81825747 14.37623137
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31076057 8.20829711 12.61666735
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89628944 1.20782815 14.46862147
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11430896 3.44935929 12.56239479
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92580557 6.42240842 15.31907062
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13416515 8.34264166 12.78026097
9.38827502 3.79254420 15.24725635
5.26788229 2.17240445 15.29735738
5.93233783 4.82734909 16.88642247
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96272659 1.83448556 12.94589021
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.43478520 4.30529997 13.93458868
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87576562 3.95815769 12.04698020
2.55189904 0.71328685 8.35220220
1.46322161 0.71993073 14.92506132
0.08340505 1.43866339 7.87971415
8.73652588 2.26152912 15.42130855
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.61510004 6.70582022 13.11222323
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63592355 9.20976171 13.86081608
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76070800 8.46389716 12.18042333
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03488780 5.29225683 15.89092975
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.60653176 1.96182375 13.03590287
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92944072 4.19107442 13.73260998
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82918467 4.26284611 12.05696602
7.34094564 0.97882796 8.43504318
6.48609428 1.02243096 15.30031442
4.89956454 1.84076451 7.92183033
3.82055620 1.46821216 15.53523876
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02242898 7.00867865 13.76269604
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.58121633 9.53912840 13.93086344
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70263753 8.84975001 12.17089272
7.51064989 6.08996838 8.43386359
6.49990822 5.66352010 15.57455861
5.01576877 6.66898182 7.83503921
3.91250302 6.00164596 15.76013395
5.41187898 3.36010346 16.38141704
5.27555370 2.70412042 13.73300708
8.13734930 7.64738550 16.39444049
1.17459894 3.58481937 15.74913020
1.52967583 6.32446076 14.58757153
7.19425494 4.40525506 17.88891071
4.91115112 5.62495715 17.93153432
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
5.96171120 2.25575317 13.18886430
0.78567829 0.16173272 14.49362677
7.51408740 8.39003950 16.31735804
1.43075899 2.63915319 15.77859027
1.05944827 6.01841174 15.38649595
7.91099041 5.05355851 17.97423619
5.24186934 5.57185947 18.84277315
3.60412501 6.48180288 16.52848079
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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) : 0.4236953E+04 (-0.2386365E+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 = 46088.87110570
-Hartree energ DENC = -76194.31430300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98568946
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00802927
eigenvalues EBANDS = -1930.64130316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.95307613 eV
energy without entropy = 4236.96110540 energy(sigma->0) = 4236.95575256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4665309E+04 (-0.4566166E+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 = 46088.87110570
-Hartree energ DENC = -76194.31430300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98568946
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01124389
eigenvalues EBANDS = -6595.96957944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.35592698 eV
energy without entropy = -428.36717087 energy(sigma->0) = -428.35967494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5145828E+03 (-0.5124018E+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 = 46088.87110570
-Hartree energ DENC = -76194.31430300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98568946
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16946079
eigenvalues EBANDS = -7110.71059866
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.93872931 eV
energy without entropy = -943.10819010 energy(sigma->0) = -942.99521624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225060E+02 (-0.1220518E+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 = 46088.87110570
-Hartree energ DENC = -76194.31430300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98568946
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17522101
eigenvalues EBANDS = -7122.96695515
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.18932558 eV
energy without entropy = -955.36454659 energy(sigma->0) = -955.24773258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4026798E+00 (-0.4021390E+00)
number of electron 560.0000466 magnetization
augmentation part 51.8916041 magnetization
Broyden mixing:
rms(total) = 0.81262E+01 rms(broyden)= 0.81206E+01
rms(prec ) = 0.84390E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -76194.31430300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98568946
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17454519
eigenvalues EBANDS = -7123.36895915
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59200540 eV
energy without entropy = -955.76655059 energy(sigma->0) = -955.65018713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1079767E+03 (-0.4713880E+02)
number of electron 560.0000391 magnetization
augmentation part 42.2529161 magnetization
Broyden mixing:
rms(total) = 0.37649E+01 rms(broyden)= 0.37625E+01
rms(prec ) = 0.37987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
1.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -77522.43113731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.84545906
PAW double counting = 45894.52029590 -45497.89552503
entropy T*S EENTRO = 0.06981301
eigenvalues EBANDS = -5747.31243996
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.61525764 eV
energy without entropy = -847.68507065 energy(sigma->0) = -847.63852864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6451705E+00 (-0.1485063E+01)
number of electron 560.0000390 magnetization
augmentation part 41.5688725 magnetization
Broyden mixing:
rms(total) = 0.14832E+01 rms(broyden)= 0.14829E+01
rms(prec ) = 0.15131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
1.2670 1.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -77739.79556986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.99698274
PAW double counting = 65476.13585659 -65079.19341645
entropy T*S EENTRO = 0.10422358
eigenvalues EBANDS = -5540.80644041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97008712 eV
energy without entropy = -847.07431070 energy(sigma->0) = -847.00482831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.2918556E+00 (-0.2172024E+00)
number of electron 560.0000394 magnetization
augmentation part 41.7858545 magnetization
Broyden mixing:
rms(total) = 0.60626E+00 rms(broyden)= 0.60616E+00
rms(prec ) = 0.62563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
1.0709 1.0709 2.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -77852.70742901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.08168467
PAW double counting = 75949.37349217 -75552.45615412
entropy T*S EENTRO = 0.02101818
eigenvalues EBANDS = -5431.57912014
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67823156 eV
energy without entropy = -846.69924974 energy(sigma->0) = -846.68523762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.1046230E+00 (-0.7925079E-01)
number of electron 560.0000391 magnetization
augmentation part 41.7124449 magnetization
Broyden mixing:
rms(total) = 0.15936E+00 rms(broyden)= 0.15905E+00
rms(prec ) = 0.17516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3813
2.4737 1.1267 1.1267 0.7979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -77967.58521294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.02440339
PAW double counting = 82550.68439510 -82154.30756374
entropy T*S EENTRO = 0.05687895
eigenvalues EBANDS = -5321.03478600
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57360855 eV
energy without entropy = -846.63048750 energy(sigma->0) = -846.59256820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4339745E-01 (-0.1737006E-01)
number of electron 560.0000394 magnetization
augmentation part 41.6788938 magnetization
Broyden mixing:
rms(total) = 0.13735E+00 rms(broyden)= 0.13674E+00
rms(prec ) = 0.16074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
2.4991 1.2949 1.0607 0.8674 0.4892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -77997.58748653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16851295
PAW double counting = 83200.82911279 -82804.48671158
entropy T*S EENTRO = 0.11684177
eigenvalues EBANDS = -5292.15875719
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53021110 eV
energy without entropy = -846.64705287 energy(sigma->0) = -846.56915836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.1535831E-01 (-0.8264253E-02)
number of electron 560.0000392 magnetization
augmentation part 41.6744116 magnetization
Broyden mixing:
rms(total) = 0.11288E+00 rms(broyden)= 0.11217E+00
rms(prec ) = 0.12552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
2.5424 1.3064 1.0771 0.8573 0.8573 0.3465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -78011.14233638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36603091
PAW double counting = 83059.67553138 -82663.29142548
entropy T*S EENTRO = 0.13248072
eigenvalues EBANDS = -5278.84341063
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51485279 eV
energy without entropy = -846.64733351 energy(sigma->0) = -846.55901303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) : 0.1160279E-01 (-0.9708432E-02)
number of electron 560.0000391 magnetization
augmentation part 41.6768292 magnetization
Broyden mixing:
rms(total) = 0.74033E-01 rms(broyden)= 0.73747E-01
rms(prec ) = 0.90682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1458
2.5641 1.6027 1.0399 1.0109 1.0109 0.3959 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -78020.87653749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49706765
PAW double counting = 82980.19397358 -82583.77360908
entropy T*S EENTRO = 0.13740204
eigenvalues EBANDS = -5269.26982338
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50325000 eV
energy without entropy = -846.64065204 energy(sigma->0) = -846.54905068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.4995897E-02 (-0.6109149E-02)
number of electron 560.0000392 magnetization
augmentation part 41.6769705 magnetization
Broyden mixing:
rms(total) = 0.77105E-01 rms(broyden)= 0.76495E-01
rms(prec ) = 0.94368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0455
2.5717 1.5269 1.0560 1.0199 1.0199 0.5758 0.3231 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -78030.44399123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60819669
PAW double counting = 82741.62156745 -82345.14677783
entropy T*S EENTRO = 0.13837793
eigenvalues EBANDS = -5259.86390380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49825410 eV
energy without entropy = -846.63663203 energy(sigma->0) = -846.54438007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) : 0.7509326E-02 (-0.3267362E-02)
number of electron 560.0000392 magnetization
augmentation part 41.6767656 magnetization
Broyden mixing:
rms(total) = 0.38912E-01 rms(broyden)= 0.38602E-01
rms(prec ) = 0.50698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0775
2.5454 2.1658 1.0116 1.0116 0.9448 0.9448 0.3946 0.3946 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -78035.93632514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64621999
PAW double counting = 82723.54891074 -82327.06625506
entropy T*S EENTRO = 0.14119433
eigenvalues EBANDS = -5254.41276632
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49074477 eV
energy without entropy = -846.63193910 energy(sigma->0) = -846.53780955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.2417630E-04 (-0.3197482E-02)
number of electron 560.0000391 magnetization
augmentation part 41.6763207 magnetization
Broyden mixing:
rms(total) = 0.51479E-01 rms(broyden)= 0.51165E-01
rms(prec ) = 0.65818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0506
2.5429 2.1955 1.0609 1.0609 1.0038 1.0038 0.6586 0.3720 0.3720 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -78050.09769186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74218973
PAW double counting = 82495.79509522 -82099.26366308
entropy T*S EENTRO = 0.14667177
eigenvalues EBANDS = -5240.40159906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49072060 eV
energy without entropy = -846.63739237 energy(sigma->0) = -846.53961119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3779915E-02 (-0.1143578E-02)
number of electron 560.0000391 magnetization
augmentation part 41.6745374 magnetization
Broyden mixing:
rms(total) = 0.18773E-01 rms(broyden)= 0.18581E-01
rms(prec ) = 0.27020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0815
2.5760 2.5760 1.1076 1.1076 1.0719 1.0719 0.6845 0.6845 0.3881 0.3881
0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -78057.20263096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77970854
PAW double counting = 82463.51726752 -82066.97249131
entropy T*S EENTRO = 0.14610271
eigenvalues EBANDS = -5233.34317386
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48694068 eV
energy without entropy = -846.63304339 energy(sigma->0) = -846.53564159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.1034388E-02 (-0.4447230E-03)
number of electron 560.0000392 magnetization
augmentation part 41.6754526 magnetization
Broyden mixing:
rms(total) = 0.15836E-01 rms(broyden)= 0.15789E-01
rms(prec ) = 0.23421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0675
2.7305 2.4917 1.1512 1.1512 1.1050 1.1050 0.7955 0.7955 0.4715 0.3867
0.3867 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -78067.71393588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82688781
PAW double counting = 82398.00243212 -82001.43160075
entropy T*S EENTRO = 0.14731055
eigenvalues EBANDS = -5222.90734560
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48797507 eV
energy without entropy = -846.63528562 energy(sigma->0) = -846.53707859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.1371453E-02 (-0.2675453E-03)
number of electron 560.0000392 magnetization
augmentation part 41.6768486 magnetization
Broyden mixing:
rms(total) = 0.15028E-01 rms(broyden)= 0.14949E-01
rms(prec ) = 0.19600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1091
3.0079 2.6102 1.3395 1.3395 1.1424 1.1424 0.8539 0.8539 0.5582 0.5582
0.3866 0.3866 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -78074.15756835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84712611
PAW double counting = 82411.38588575 -82014.80991199
entropy T*S EENTRO = 0.14758336
eigenvalues EBANDS = -5216.49073809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48934652 eV
energy without entropy = -846.63692989 energy(sigma->0) = -846.53854098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.3388289E-02 (-0.2842540E-03)
number of electron 560.0000391 magnetization
augmentation part 41.6755088 magnetization
Broyden mixing:
rms(total) = 0.12384E-01 rms(broyden)= 0.12291E-01
rms(prec ) = 0.15816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
3.3849 2.6194 1.7078 1.1953 1.1953 1.1073 0.9108 0.9108 0.6151 0.6151
0.5035 0.3876 0.3876 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -78084.33014069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88465923
PAW double counting = 82404.91775142 -82008.33597905
entropy T*S EENTRO = 0.14993963
eigenvalues EBANDS = -5206.36724205
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49273481 eV
energy without entropy = -846.64267445 energy(sigma->0) = -846.54271469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2558108E-02 (-0.1161798E-03)
number of electron 560.0000392 magnetization
augmentation part 41.6748742 magnetization
Broyden mixing:
rms(total) = 0.67739E-02 rms(broyden)= 0.67373E-02
rms(prec ) = 0.85277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
4.0155 2.5868 2.3600 1.1797 1.1797 1.0283 0.8571 0.8571 0.9167 0.8164
0.5438 0.3870 0.3870 0.4810 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -78089.63472999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89980620
PAW double counting = 82429.88011838 -82033.29975323
entropy T*S EENTRO = 0.14976955
eigenvalues EBANDS = -5201.07878051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49529292 eV
energy without entropy = -846.64506247 energy(sigma->0) = -846.54521610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2552712E-02 (-0.9291449E-04)
number of electron 560.0000392 magnetization
augmentation part 41.6751893 magnetization
Broyden mixing:
rms(total) = 0.83945E-02 rms(broyden)= 0.83418E-02
rms(prec ) = 0.10475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2311
4.7866 2.6005 2.3684 1.3315 1.3315 1.0304 1.0304 0.8137 0.8137 0.7522
0.7522 0.5789 0.3865 0.3865 0.4959 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -78093.79988910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90747385
PAW double counting = 82457.22436487 -82060.64702910
entropy T*S EENTRO = 0.14954471
eigenvalues EBANDS = -5196.92058754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49784563 eV
energy without entropy = -846.64739034 energy(sigma->0) = -846.54769387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1377381E-02 (-0.2833041E-04)
number of electron 560.0000392 magnetization
augmentation part 41.6746549 magnetization
Broyden mixing:
rms(total) = 0.45804E-02 rms(broyden)= 0.45693E-02
rms(prec ) = 0.53437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2426
5.3786 2.6249 2.3091 1.3327 1.3327 1.1437 0.9413 0.9413 0.9321 0.7201
0.7201 0.7300 0.3868 0.3868 0.5025 0.5025 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -78096.27394583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91441305
PAW double counting = 82459.23290961 -82062.65847980
entropy T*S EENTRO = 0.15010720
eigenvalues EBANDS = -5194.45250393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49922301 eV
energy without entropy = -846.64933022 energy(sigma->0) = -846.54925875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.5318150E-03 (-0.1458760E-04)
number of electron 560.0000392 magnetization
augmentation part 41.6744879 magnetization
Broyden mixing:
rms(total) = 0.29276E-02 rms(broyden)= 0.29068E-02
rms(prec ) = 0.34304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
5.7305 2.6633 2.5188 1.4464 1.4464 1.0795 1.0795 0.9996 0.9996 0.7509
0.7509 0.6580 0.6580 0.5843 0.3867 0.3867 0.4946 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -78096.95124078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91415171
PAW double counting = 82458.09877259 -82061.52488773
entropy T*S EENTRO = 0.15003770
eigenvalues EBANDS = -5193.77486501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49975483 eV
energy without entropy = -846.64979253 energy(sigma->0) = -846.54976739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2922
total energy-change (2. order) :-0.4792821E-03 (-0.9677369E-05)
number of electron 560.0000392 magnetization
augmentation part 41.6746635 magnetization
Broyden mixing:
rms(total) = 0.21204E-02 rms(broyden)= 0.21090E-02
rms(prec ) = 0.25423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3177
6.4384 2.7972 2.5617 1.7794 1.2743 1.2743 1.0370 1.0370 0.9991 0.8450
0.8450 0.7384 0.7384 0.5873 0.5873 0.3867 0.3867 0.4831 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -78097.34042147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91034822
PAW double counting = 82464.15985300 -82067.58680711
entropy T*S EENTRO = 0.14980877
eigenvalues EBANDS = -5193.38129222
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50023411 eV
energy without entropy = -846.65004288 energy(sigma->0) = -846.55017037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.3498678E-03 (-0.4119112E-05)
number of electron 560.0000392 magnetization
augmentation part 41.6747857 magnetization
Broyden mixing:
rms(total) = 0.10729E-02 rms(broyden)= 0.10631E-02
rms(prec ) = 0.12538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
7.0602 3.0323 2.5299 2.0983 1.1749 1.1749 1.1612 1.0523 1.0523 0.8712
0.7943 0.7943 0.7872 0.7872 0.5841 0.5841 0.3867 0.3867 0.4852 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -78097.78935438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90960081
PAW double counting = 82463.61837408 -82067.04576537
entropy T*S EENTRO = 0.14984666
eigenvalues EBANDS = -5192.93156246
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50058398 eV
energy without entropy = -846.65043063 energy(sigma->0) = -846.55053286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1442224E-03 (-0.1042667E-05)
number of electron 560.0000392 magnetization
augmentation part 41.6747377 magnetization
Broyden mixing:
rms(total) = 0.68485E-03 rms(broyden)= 0.68354E-03
rms(prec ) = 0.80770E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
7.3362 3.2968 2.5460 1.9636 1.9636 1.0808 1.0808 1.1412 1.1412 0.8416
0.8416 0.8559 0.8559 0.7398 0.7398 0.2394 0.3867 0.3867 0.5722 0.5722
0.4841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -78097.89841062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90977211
PAW double counting = 82462.64609686 -82066.07371743
entropy T*S EENTRO = 0.14978428
eigenvalues EBANDS = -5192.82253009
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50072820 eV
energy without entropy = -846.65051248 energy(sigma->0) = -846.55065629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1019307E-03 (-0.7088968E-06)
number of electron 560.0000392 magnetization
augmentation part 41.6746371 magnetization
Broyden mixing:
rms(total) = 0.50701E-03 rms(broyden)= 0.50593E-03
rms(prec ) = 0.60597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
7.6698 3.7076 2.5093 2.5093 1.7635 1.3330 1.0905 1.0905 1.0042 1.0042
0.9344 0.9344 0.7570 0.7570 0.7857 0.7857 0.2394 0.3867 0.3867 0.5697
0.5697 0.4841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -78097.96738336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91069961
PAW double counting = 82462.11699725 -82065.54464627
entropy T*S EENTRO = 0.14974539
eigenvalues EBANDS = -5192.75451944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50083013 eV
energy without entropy = -846.65057552 energy(sigma->0) = -846.55074526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4212304E-04 (-0.6592534E-06)
number of electron 560.0000392 magnetization
augmentation part 41.6746492 magnetization
Broyden mixing:
rms(total) = 0.35398E-03 rms(broyden)= 0.35027E-03
rms(prec ) = 0.40514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4122
7.6912 3.8262 2.5904 2.5904 1.8141 1.2377 1.1373 1.1373 1.0809 1.0809
0.8844 0.8844 0.8095 0.8095 0.7656 0.7656 0.7427 0.2394 0.3867 0.3867
0.5681 0.5681 0.4841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -78097.98212925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91058124
PAW double counting = 82460.92097123 -82064.34818586
entropy T*S EENTRO = 0.14970347
eigenvalues EBANDS = -5192.74008976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50087225 eV
energy without entropy = -846.65057572 energy(sigma->0) = -846.55077341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.9739997E-05 (-0.1953925E-06)
number of electron 560.0000392 magnetization
augmentation part 41.6746492 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46088.87110570
-Hartree energ DENC = -78097.96922797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91020105
PAW double counting = 82460.53109545 -82063.95808590
entropy T*S EENTRO = 0.14967049
eigenvalues EBANDS = -5192.75281179
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50088199 eV
energy without entropy = -846.65055248 energy(sigma->0) = -846.55077216
--------------------------------------------------------------------------------------------------------
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 -90.0976 2 -90.1154 3 -90.1334 4 -89.9218 5 -89.9511
6 -90.1083 7 -90.2554 8 -90.0470 9 -90.0668 10 -89.6523
11 -89.9215 12 -90.2174 13 -90.1059 14 -90.0389 15 -90.2248
16 -90.0768 17 -90.9681 18 -89.9254 19 -90.1827 20 -90.0771
21 -90.2475 22 -90.0138 23 -90.0003 24 -90.5132 25 -89.9266
26 -90.3489 27 -90.0887 28 -91.0894 29 -90.6124 30 -90.4520
31 -90.2175 32 -75.4757 33 -76.0866 34 -75.9897 35 -76.0298
36 -76.4691 37 -75.9502 38 -75.9826 39 -75.6310 40 -75.9894
41 -76.1090 42 -76.0102 43 -75.7274 44 -75.9780 45 -76.2268
46 -75.9539 47 -76.5032 48 -75.4583 49 -75.9322 50 -75.9427
51 -75.8363 52 -76.4561 53 -76.0683 54 -76.0011 55 -76.1349
56 -75.9965 57 -76.1175 58 -76.0062 59 -76.1674 60 -75.9404
61 -75.9127 62 -76.3297 63 -75.4649 64 -76.2723 65 -75.9518
66 -76.7067 67 -76.5013 68 -76.2024 69 -75.9509 70 -76.3712
71 -76.0093 72 -76.1899 73 -76.0026 74 -76.3263 75 -76.0190
76 -76.5203 77 -76.0682 78 -76.1940 79 -75.4625 80 -75.8740
81 -75.9321 82 -76.3673 83 -76.5069 84 -75.9953 85 -75.9827
86 -76.7030 87 -76.0192 88 -76.3223 89 -76.0153 90 -76.2431
91 -75.9498 92 -75.9724 93 -75.9629 94 -75.8238 95 -76.2512
96 -76.2728 97 -76.1452 98 -76.1493 99 -75.7235 100 -75.7251
101 -76.0422 102 -38.9551 103 -40.6989 104 -38.9684 105 -40.6787
106 -38.9372 107 -40.7249 108 -38.9553 109 -40.7324 110 -40.2402
111 -40.2079 112 -40.4199 113 -40.0231 114 -39.8384 115 -40.0624
116 -40.3024 117 -40.1762
E-fermi : -2.3069 XC(G=0): -6.1317 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1974 2.00000
2 -21.6861 2.00000
3 -21.6308 2.00000
4 -21.5270 2.00000
5 -21.4879 2.00000
6 -21.3791 2.00000
7 -21.3706 2.00000
8 -21.3475 2.00000
9 -21.3154 2.00000
10 -21.2791 2.00000
11 -21.2706 2.00000
12 -21.2537 2.00000
13 -21.1828 2.00000
14 -21.1090 2.00000
15 -21.0238 2.00000
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19 -20.8330 2.00000
20 -20.8164 2.00000
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23 -20.7498 2.00000
24 -20.6901 2.00000
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27 -20.4436 2.00000
28 -20.4098 2.00000
29 -20.3415 2.00000
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35 -20.1816 2.00000
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55 -19.6700 2.00000
56 -19.6662 2.00000
57 -19.6654 2.00000
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60 -19.6379 2.00000
61 -19.6317 2.00000
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63 -19.6172 2.00000
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67 -19.5579 2.00000
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79 -10.6254 2.00000
80 -10.5086 2.00000
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91 -9.5598 2.00000
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93 -9.0110 2.00000
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95 -8.8622 2.00000
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99 -8.6318 2.00000
100 -8.6105 2.00000
101 -8.5618 2.00000
102 -8.5100 2.00000
103 -8.4264 2.00000
104 -8.3188 2.00000
105 -8.2915 2.00000
106 -8.2394 2.00000
107 -8.1684 2.00000
108 -8.1091 2.00000
109 -8.0236 2.00000
110 -8.0166 2.00000
111 -8.0025 2.00000
112 -7.9877 2.00000
113 -7.9034 2.00000
114 -7.8817 2.00000
115 -7.8760 2.00000
116 -7.8298 2.00000
117 -7.8181 2.00000
118 -7.8019 2.00000
119 -7.7536 2.00000
120 -7.7195 2.00000
121 -7.6918 2.00000
122 -7.6523 2.00000
123 -7.6451 2.00000
124 -7.6072 2.00000
125 -7.5647 2.00000
126 -7.5365 2.00000
127 -7.5125 2.00000
128 -7.4777 2.00000
129 -7.4625 2.00000
130 -7.4350 2.00000
131 -7.4133 2.00000
132 -7.3995 2.00000
133 -7.3497 2.00000
134 -7.3365 2.00000
135 -7.3302 2.00000
136 -7.2369 2.00000
137 -7.1943 2.00000
138 -7.1780 2.00000
139 -6.9683 2.00000
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142 -6.3596 2.00000
143 -6.0447 2.00000
144 -5.8211 2.00000
145 -5.7391 2.00000
146 -5.6637 2.00000
147 -5.6611 2.00000
148 -5.5731 2.00000
149 -5.4984 2.00000
150 -5.4737 2.00000
151 -5.4255 2.00000
152 -5.4092 2.00000
153 -5.3812 2.00000
154 -5.3478 2.00000
155 -5.3313 2.00000
156 -5.2845 2.00000
157 -5.2740 2.00000
158 -5.2691 2.00000
159 -5.2421 2.00000
160 -5.2108 2.00000
161 -5.1975 2.00000
162 -5.1565 2.00000
163 -5.1393 2.00000
164 -5.1249 2.00000
165 -5.1066 2.00000
166 -5.0905 2.00000
167 -5.0464 2.00000
168 -4.9943 2.00000
169 -4.9583 2.00000
170 -4.9371 2.00000
171 -4.9184 2.00000
172 -4.9044 2.00000
173 -4.8820 2.00000
174 -4.8337 2.00000
175 -4.8256 2.00000
176 -4.8145 2.00000
177 -4.7862 2.00000
178 -4.7583 2.00000
179 -4.7100 2.00000
180 -4.6924 2.00000
181 -4.6703 2.00000
182 -4.6445 2.00000
183 -4.6390 2.00000
184 -4.6194 2.00000
185 -4.5834 2.00000
186 -4.5605 2.00000
187 -4.5526 2.00000
188 -4.5388 2.00000
189 -4.5315 2.00000
190 -4.5149 2.00000
191 -4.4959 2.00000
192 -4.4410 2.00000
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194 -4.4128 2.00000
195 -4.3958 2.00000
196 -4.3873 2.00000
197 -4.3420 2.00000
198 -4.3349 2.00000
199 -4.3261 2.00000
200 -4.2720 2.00000
201 -4.2437 2.00000
202 -4.2079 2.00000
203 -4.1842 2.00000
204 -4.1604 2.00000
205 -4.1418 2.00000
206 -4.1261 2.00000
207 -4.1117 2.00000
208 -4.0766 2.00000
209 -4.0672 2.00000
210 -4.0495 2.00000
211 -4.0418 2.00000
212 -4.0144 2.00000
213 -3.9720 2.00000
214 -3.9138 2.00000
215 -3.8860 2.00000
216 -3.8679 2.00000
217 -3.8512 2.00000
218 -3.8068 2.00000
219 -3.7880 2.00000
220 -3.7716 2.00000
221 -3.7600 2.00000
222 -3.7363 2.00000
223 -3.7224 2.00000
224 -3.6793 2.00000
225 -3.6596 2.00000
226 -3.6273 2.00000
227 -3.6153 2.00000
228 -3.5982 2.00000
229 -3.5816 2.00000
230 -3.5711 2.00000
231 -3.5582 2.00000
232 -3.5479 2.00000
233 -3.5346 2.00000
234 -3.4885 2.00000
235 -3.4754 2.00000
236 -3.4262 2.00000
237 -3.4149 2.00000
238 -3.4034 2.00000
239 -3.3863 2.00000
240 -3.3668 2.00000
241 -3.3616 2.00000
242 -3.3184 2.00000
243 -3.2966 2.00000
244 -3.2801 2.00000
245 -3.2492 2.00000
246 -3.2093 2.00000
247 -3.1822 2.00000
248 -3.1666 2.00000
249 -3.1564 2.00000
250 -3.1492 2.00000
251 -3.1225 2.00000
252 -3.1061 2.00000
253 -3.0810 2.00000
254 -3.0561 2.00000
255 -3.0320 2.00000
256 -3.0053 2.00001
257 -2.9949 2.00001
258 -2.9623 2.00004
259 -2.9598 2.00004
260 -2.9401 2.00007
261 -2.9360 2.00008
262 -2.8999 2.00023
263 -2.8821 2.00037
264 -2.8583 2.00068
265 -2.8501 2.00084
266 -2.8023 2.00256
267 -2.7515 2.00729
268 -2.7258 2.01164
269 -2.6973 2.01862
270 -2.6607 2.03131
271 -2.6560 2.03322
272 -2.5923 2.06147
273 -2.5500 2.07089
274 -2.5365 2.06891
275 -2.5011 2.04375
276 -2.4855 2.02035
277 -2.4595 1.95985
278 -2.4426 1.90427
279 -2.4091 1.75244
280 -2.3969 1.68294
281 2.6867 -0.00000
282 3.1123 0.00000
283 3.6555 0.00000
284 4.0514 0.00000
285 4.3692 0.00000
286 4.3911 0.00000
287 4.4903 0.00000
288 4.5838 0.00000
289 4.6636 0.00000
290 4.8563 0.00000
291 4.9704 0.00000
292 5.0552 0.00000
293 5.1035 0.00000
294 5.2870 0.00000
295 5.2970 0.00000
296 5.3728 0.00000
297 5.4006 0.00000
298 5.4446 0.00000
299 5.5330 0.00000
300 5.5542 0.00000
301 5.5807 0.00000
302 5.7210 0.00000
303 5.7834 0.00000
304 5.8373 0.00000
305 5.8668 0.00000
306 5.9481 0.00000
307 6.0327 0.00000
308 6.1148 0.00000
309 6.1566 0.00000
310 6.2263 0.00000
311 6.2492 0.00000
312 6.2786 0.00000
313 6.3428 0.00000
314 6.3776 0.00000
315 6.4185 0.00000
316 6.4469 0.00000
317 6.4779 0.00000
318 6.5010 0.00000
319 6.5593 0.00000
320 6.5627 0.00000
321 6.6114 0.00000
322 6.6221 0.00000
323 6.6456 0.00000
324 6.6961 0.00000
325 6.7081 0.00000
326 6.7664 0.00000
327 6.7936 0.00000
328 6.8124 0.00000
329 6.8617 0.00000
330 6.8923 0.00000
331 6.9282 0.00000
332 6.9390 0.00000
333 6.9516 0.00000
334 7.0046 0.00000
335 7.0277 0.00000
336 7.0590 0.00000
337 7.0987 0.00000
338 7.1099 0.00000
339 7.1315 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1777 2.00000
2 -21.7291 2.00000
3 -21.5909 2.00000
4 -21.5296 2.00000
5 -21.4592 2.00000
6 -21.4380 2.00000
7 -21.4024 2.00000
8 -21.3365 2.00000
9 -21.2773 2.00000
10 -21.2581 2.00000
11 -21.2332 2.00000
12 -21.1915 2.00000
13 -21.1564 2.00000
14 -21.1381 2.00000
15 -21.1248 2.00000
16 -21.1073 2.00000
17 -21.0342 2.00000
18 -20.9910 2.00000
19 -20.8055 2.00000
20 -20.7724 2.00000
21 -20.7393 2.00000
22 -20.7309 2.00000
23 -20.6633 2.00000
24 -20.6205 2.00000
25 -20.5015 2.00000
26 -20.4835 2.00000
27 -20.4538 2.00000
28 -20.4293 2.00000
29 -20.4167 2.00000
30 -20.3744 2.00000
31 -20.2693 2.00000
32 -20.2389 2.00000
33 -20.2074 2.00000
34 -20.1764 2.00000
35 -20.1534 2.00000
36 -20.1488 2.00000
37 -20.1257 2.00000
38 -20.0618 2.00000
39 -20.0295 2.00000
40 -20.0178 2.00000
41 -19.9659 2.00000
42 -19.9459 2.00000
43 -19.9170 2.00000
44 -19.8934 2.00000
45 -19.8719 2.00000
46 -19.8549 2.00000
47 -19.8344 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, 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 57516.38404 57549.06446-68976.76613 19.16992 296.99502 -183.73808
Hartree 67633.52731 67306.51030-56841.97921 33.79901 287.53414 -70.00825
E(xc) -2611.23662 -2609.35740 -2610.90278 0.85059 -0.11634 -0.41876
Local ************************117929.99694 -28.47862 -586.34331 211.80650
n-local -803.01980 -794.97934 -778.94748 -8.87883 -0.86490 -3.37174
augment 337.16336 331.11469 328.69811 -0.44065 0.26443 2.96016
Kinetic 10561.78729 10464.82115 10424.93299 -9.11753 2.82438 44.55292
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4484589 -25.2358554 -41.3703643 6.9038893 0.2933991 1.7827541
in kB -11.1266233 -18.1759138 -29.7966589 4.9724685 0.2113183 1.2840138
external PRESSURE = -19.6997320 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 0.367E-04 -.470E-03 0.333E-03
-.780E+02 -.452E+02 0.116E+03 0.961E+02 0.567E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.588E-03 -.201E-03 -.332E-04
-.326E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.520E-03 -.357E-03 0.691E-03
-.636E+02 -.105E+03 -.486E+03 0.726E+02 0.129E+03 0.480E+03 -.898E+01 -.241E+02 0.563E+01 -.115E-02 -.371E-03 0.161E-02
-.495E-01 0.700E+02 0.696E+03 0.468E+00 -.869E+02 -.700E+03 -.325E+00 0.168E+02 0.342E+01 0.597E-03 -.534E-03 0.437E-03
0.970E+01 0.626E+02 -.126E+03 -.139E+02 -.783E+02 0.112E+03 0.535E+01 0.154E+02 0.123E+02 -.121E-02 -.318E-03 0.540E-03
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.489E-03 -.310E-03 0.117E-02
-.468E+01 -.146E+03 -.323E+03 -.246E+01 0.167E+03 0.337E+03 0.714E+01 -.212E+02 -.138E+02 -.214E-03 -.227E-04 0.381E-03
-.309E+02 0.590E+02 0.147E+03 0.361E+02 -.741E+02 -.135E+03 -.529E+01 0.152E+02 -.119E+02 -.126E-02 -.823E-04 0.601E-03
0.183E+02 0.217E+03 -.899E+03 -.244E+02 -.240E+03 0.914E+03 0.608E+01 0.230E+02 -.155E+02 0.142E-03 0.960E-03 0.956E-03
-.148E+02 -.617E+02 0.290E+03 0.182E+02 0.780E+02 -.299E+03 -.339E+01 -.163E+02 0.895E+01 0.901E-04 -.137E-06 0.192E-03
0.784E+02 0.122E+03 -.992E+03 -.910E+02 -.125E+03 0.102E+04 0.126E+02 0.280E+01 -.289E+02 0.609E-03 0.723E-03 0.141E-02
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.138E-03 -.257E-03 0.123E-02
0.443E+02 -.577E+02 -.112E+03 -.554E+02 0.699E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 0.579E-05 0.796E-04 -.316E-04
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.601E-03 0.171E-03 0.704E-03
0.490E+01 0.430E+01 -.491E+03 -.571E+01 -.190E+02 0.480E+03 0.845E+00 0.147E+02 0.105E+02 -.886E-03 -.283E-03 0.915E-03
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.156E-04 0.895E-03 0.495E-03
-.609E+02 -.365E+02 0.805E+02 0.760E+02 0.485E+02 -.935E+02 -.151E+02 -.119E+02 0.129E+02 -.647E-03 0.404E-03 -.239E-05
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.422E-03 0.293E-03 0.533E-03
-.105E+03 0.597E+02 -.647E+03 0.122E+03 -.678E+02 0.654E+03 -.178E+02 0.810E+01 -.787E+01 -.730E-03 0.410E-03 0.577E-03
0.445E+01 0.491E+02 0.702E+03 -.452E+01 -.641E+02 -.706E+03 0.158E+00 0.151E+02 0.361E+01 0.702E-03 0.455E-03 0.334E-04
0.486E+02 0.630E+02 -.182E+03 -.627E+02 -.762E+02 0.167E+03 0.131E+02 0.134E+02 0.174E+02 -.960E-03 0.350E-03 0.386E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.466E-03 0.453E-03 0.865E-03
0.267E+02 0.161E+02 -.389E+03 -.369E+02 -.948E+01 0.401E+03 0.102E+02 -.658E+01 -.122E+02 -.354E-03 0.185E-03 0.939E-04
-.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.970E+01 0.739E+01 -.145E+02 -.128E-02 -.312E-04 0.646E-03
0.724E+02 -.113E+03 -.648E+03 -.908E+02 0.114E+03 0.628E+03 0.184E+02 -.832E+00 0.197E+02 0.534E-03 -.146E-02 0.283E-02
-.235E+02 -.526E+02 0.302E+03 0.292E+02 0.658E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.131E-03 0.327E-03 0.289E-03
0.314E+02 -.134E+03 -.836E+03 -.218E+01 0.118E+03 0.832E+03 -.291E+02 0.156E+02 0.377E+01 0.873E-03 -.618E-03 0.223E-02
0.709E+02 0.962E+02 -.913E+03 -.787E+02 -.100E+03 0.927E+03 0.777E+01 0.389E+01 -.134E+02 0.168E-02 0.112E-02 0.279E-02
0.662E+01 -.168E+02 -.503E+03 -.272E+02 0.427E+02 0.495E+03 0.205E+02 -.258E+02 0.749E+01 0.110E-02 -.190E-03 0.109E-02
-.850E+02 -.170E+03 -.944E+03 0.115E+03 0.164E+03 0.969E+03 -.295E+02 0.554E+01 -.251E+02 -.895E-03 -.126E-02 0.766E-03
-.110E+03 0.740E+01 -.922E+03 0.133E+03 0.237E+02 0.932E+03 -.223E+02 -.311E+02 -.102E+02 -.655E-03 -.131E-03 0.223E-02
0.778E+02 -.149E+03 -.683E+03 -.908E+02 0.171E+03 0.656E+03 0.130E+02 -.221E+02 0.272E+02 -.155E-03 -.255E-03 0.148E-02
-.108E+03 0.998E+02 -.916E+03 0.103E+03 -.135E+03 0.930E+03 0.512E+01 0.349E+02 -.148E+02 -.354E-03 -.624E-04 0.532E-05
0.155E+03 -.130E+03 -.853E+03 -.187E+03 0.146E+03 0.837E+03 0.321E+02 -.166E+02 0.161E+02 0.127E-02 -.195E-02 0.503E-03
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.133E-03 0.198E-03 0.379E-04
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.518E-04 0.172E-03 -.131E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.474E-04 0.212E-03 0.684E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.980E-04 -.129E-03 -.182E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.876E-04 0.360E-03 0.185E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.928E-04 0.168E-03 -.151E-03
-.292E+02 0.414E+02 -.291E+02 0.345E+02 -.448E+02 0.246E+02 -.535E+01 0.345E+01 0.451E+01 0.161E-03 -.429E-04 0.292E-04
0.457E+02 0.544E+02 -.943E+02 -.515E+02 -.590E+02 0.910E+02 0.575E+01 0.464E+01 0.339E+01 -.682E-04 0.789E-04 0.122E-03
0.504E+02 -.745E+02 -.147E+03 -.555E+02 0.809E+02 0.146E+03 0.519E+01 -.642E+01 0.429E+00 -.439E-04 -.116E-03 0.130E-03
-.256E+02 0.750E+02 -.160E+03 0.279E+02 -.828E+02 0.161E+03 -.230E+01 0.778E+01 -.358E+00 -.676E-04 0.111E-03 0.322E-03
0.239E+02 -.599E+01 -.197E+03 -.280E+02 0.358E+01 0.204E+03 0.411E+01 0.243E+01 -.661E+01 -.229E-03 -.226E-03 0.543E-03
-.771E+02 -.533E+02 -.158E+03 0.835E+02 0.587E+02 0.158E+03 -.630E+01 -.539E+01 -.852E+00 -.994E-03 -.976E-03 -.758E-04
-.107E+02 -.105E+02 -.196E+03 0.134E+02 0.101E+02 0.204E+03 -.265E+01 0.335E+00 -.789E+01 0.166E-03 -.321E-03 -.543E-03
0.440E+02 -.694E+02 -.207E+03 -.468E+02 0.740E+02 0.214E+03 0.257E+01 -.431E+01 -.724E+01 0.163E-03 -.177E-03 0.415E-03
-----------------------------------------------------------------------------------------------
-.931E+02 -.817E+02 0.474E+02 0.639E-12 0.213E-12 -.247E-11 0.931E+02 0.817E+02 -.474E+02 0.400E-02 -.453E-02 0.598E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.045439 0.024850 0.036078
3.58959 1.21708 7.20073 -0.060755 -0.048830 0.027693
2.95324 0.87350 14.27579 -0.098264 0.082755 0.061514
0.92656 3.88259 3.51145 -0.024717 -0.002367 0.086144
0.85831 3.73111 10.84176 -0.248173 0.297082 -0.691349
3.37277 3.62283 5.36114 0.018686 0.009661 0.077625
3.32414 3.40552 12.58044 0.056251 0.071947 -0.051856
1.20356 6.15965 8.95365 -0.041515 -0.151961 0.108082
3.64701 6.09212 7.18926 0.034678 0.017421 0.114993
3.06899 5.81826 14.37623 0.133938 0.096941 0.041184
1.05408 8.74028 3.43899 0.016619 0.001586 0.095451
0.80825 8.54511 10.86511 0.168042 -0.022949 -0.094036
3.45220 8.50379 5.35799 -0.001914 -0.043952 0.098119
3.31076 8.20830 12.61667 -0.064474 -0.102762 0.071267
6.03615 1.69686 9.06506 0.068251 -0.080591 -0.221142
8.42030 0.97298 7.22532 0.069635 0.003556 0.004285
7.89629 1.20783 14.46862 0.025490 0.007712 -0.022988
5.76205 3.60490 3.48479 0.010901 0.020632 0.083041
5.79472 4.14746 10.80471 -0.190085 0.884210 -0.271055
8.20043 3.39586 5.38124 0.033292 -0.003283 0.100139
8.11431 3.44936 12.56239 -0.012261 0.010352 -0.012088
6.10805 6.62384 9.02796 -0.057439 -0.079102 0.120893
8.48264 5.90085 7.15209 -0.012670 0.032522 0.094160
7.92581 6.42241 15.31907 -0.004846 0.002844 0.019651
5.83325 8.48218 3.46283 -0.001636 0.014340 0.089818
5.69748 9.02149 10.85720 0.396522 -0.664780 0.545874
8.29882 8.29484 5.30974 0.010770 -0.016540 0.129039
8.13417 8.34264 12.78026 0.015460 0.021069 0.017960
9.38828 3.79254 15.24726 0.053675 0.070508 -0.043436
5.26788 2.17240 15.29736 -0.018639 0.083103 0.120056
5.93234 4.82735 16.88642 0.214925 -0.060032 0.089504
0.64439 0.17696 2.42622 -0.011241 -0.009106 -0.033616
0.74100 0.30869 10.27768 -0.123062 0.028228 -0.117858
2.88448 2.37469 6.29324 -0.005381 0.042058 -0.022777
2.96273 1.83449 12.94589 0.018314 0.000239 -0.021202
1.45151 2.64674 2.52576 0.006061 0.007433 -0.042491
1.46876 2.72366 9.72716 -0.026972 -0.090036 -0.050582
4.02164 4.79926 6.28100 0.008747 -0.111628 -0.062109
3.43479 4.30530 13.93459 0.000064 -0.009446 0.091557
4.47974 3.03892 4.31776 0.057213 -0.021586 -0.052914
4.31661 3.68215 11.26569 -0.511567 -0.694460 1.306536
2.11706 4.27240 4.55941 -0.073004 0.018786 -0.056620
1.87577 3.95816 12.04698 0.013579 -0.015019 0.024037
2.55190 0.71329 8.35220 0.040511 0.000444 -0.028307
1.46322 0.71993 14.92506 -0.019083 -0.026578 -0.041242
0.08341 1.43866 7.87971 -0.020727 0.027644 -0.043499
8.73653 2.26153 15.42131 -0.058330 -0.019423 0.014670
0.44175 5.09899 2.57529 0.004668 -0.002140 -0.019782
0.63773 5.16482 10.10864 -0.233438 0.117776 -0.338653
2.95125 7.26048 6.28911 -0.024619 0.085031 -0.070941
3.61510 6.70582 13.11222 -0.058077 0.018737 0.059226
1.56248 7.45987 2.50371 0.001997 -0.013011 -0.034684
1.35048 7.61258 9.66019 -0.024741 0.091288 0.070506
4.05657 9.69745 6.29069 0.016983 -0.063214 -0.044978
3.63592 9.20976 13.86082 0.044039 -0.171118 -0.050518
4.59099 7.91576 4.35308 0.063443 0.008304 -0.046309
4.23281 8.50859 11.33557 0.413516 0.284614 -0.524448
2.22236 9.13945 4.50719 -0.070367 0.020962 -0.058583
1.76071 8.46390 12.18042 0.086788 0.040863 0.055301
2.64685 5.65476 8.40204 0.020482 0.022243 -0.055694
0.22681 6.28753 7.66557 0.007877 0.046206 -0.053685
9.03489 5.29226 15.89093 -0.009798 0.030056 -0.002831
5.38392 9.65427 2.45359 0.028930 -0.018845 -0.029423
5.55520 0.81078 10.34841 0.080630 -0.049938 0.250934
7.91224 1.92803 6.01403 -0.023988 0.064959 -0.030424
7.60653 1.96182 13.03590 -0.010703 0.020197 0.018461
6.28554 2.33641 2.54176 -0.006709 -0.005941 -0.034432
6.36658 3.19261 9.61539 0.063161 -0.053736 0.194425
8.51294 4.36385 6.64820 -0.005832 -0.108247 -0.090009
8.92944 4.19107 13.73261 -0.015340 0.011740 0.032906
9.44878 3.23774 4.36018 0.094073 -0.016529 -0.078597
9.16950 3.21020 11.41731 1.103752 -0.314808 -1.745886
6.92645 3.97821 4.56292 -0.071838 0.021960 -0.052841
6.82918 4.26285 12.05697 -0.007084 -0.002502 -0.005947
7.34095 0.97883 8.43504 -0.100253 0.031057 0.065236
6.48609 1.02243 15.30031 -0.025038 -0.022261 -0.001715
4.89956 1.84076 7.92183 0.037607 0.014508 0.052617
3.82056 1.46821 15.53524 0.023120 0.028310 -0.005758
5.34721 4.79373 2.48188 0.014220 0.009359 -0.048228
5.67529 5.67096 10.26805 -0.187919 0.030067 -0.324250
7.99725 6.80777 5.89551 -0.018696 0.075991 -0.070567
8.02243 7.00868 13.76270 0.036253 0.019274 -0.064204
6.32564 7.19929 2.52386 0.009592 0.001435 -0.031656
6.26555 8.12359 9.63228 -0.019082 0.122221 -0.050455
8.61515 9.23336 6.60173 0.006090 -0.075186 -0.062644
8.58122 9.53913 13.93086 0.058971 -0.001557 -0.010625
9.54610 8.16156 4.28925 0.094557 -0.005277 -0.074706
9.07397 8.10290 11.39116 -0.993142 0.230474 2.055560
7.02883 8.89158 4.49465 -0.085954 0.052826 -0.078068
6.70264 8.84975 12.17089 -0.078303 0.017463 -0.066484
7.51065 6.08997 8.43386 0.002923 -0.015081 -0.032722
6.49991 5.66352 15.57456 -0.029296 0.024550 0.069723
5.01577 6.66898 7.83504 -0.034058 0.016122 -0.084268
3.91250 6.00165 15.76013 0.117345 -0.295912 -0.643312
5.41188 3.36010 16.38142 -0.052337 -0.114547 -0.105743
5.27555 2.70412 13.73301 -0.034001 0.008259 0.024941
8.13735 7.64739 16.39444 0.006532 -0.011320 0.013428
1.17460 3.58482 15.74913 -0.008827 -0.011312 0.003736
1.52968 6.32446 14.58757 -0.026736 0.000658 -0.030565
7.19425 4.40526 17.88891 0.028995 -0.017706 -0.011580
4.91115 5.62496 17.93153 0.059547 -0.061427 -0.116946
0.95210 1.12076 2.52247 -0.000993 -0.003654 0.005253
1.89314 2.93082 1.70904 0.006648 -0.012066 0.018701
0.88183 5.99330 2.57623 -0.000678 -0.007783 0.010642
1.99364 7.70856 1.66965 0.000952 -0.009616 0.034150
5.71907 0.84666 2.54068 0.000875 -0.013288 -0.012507
6.66177 2.60193 1.68657 0.001473 -0.006258 0.023620
5.72170 5.71592 2.54705 0.005233 -0.006676 0.008052
6.71525 7.45201 1.67072 0.007565 -0.012497 0.030595
5.96171 2.25575 13.18886 0.022856 0.029863 -0.015643
0.78568 0.16173 14.49363 0.006589 0.021616 0.015443
7.51409 8.39004 16.31736 0.041997 0.023199 0.034675
1.43076 2.63915 15.77859 0.023720 0.017777 0.004024
1.05945 6.01841 15.38650 -0.051470 0.013615 -0.012363
7.91099 5.05356 17.97424 0.103869 0.004936 -0.014087
5.24187 5.57186 18.84277 0.065547 -0.061868 0.060422
3.60413 6.48180 16.52848 -0.243528 0.303309 0.436977
-----------------------------------------------------------------------------------
total drift: 0.031070 -0.038079 0.066057
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5008819935 eV
energy without entropy= -846.6505524794 energy(sigma->0) = -846.55077216
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.504 2.121
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.532 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.476 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.990 0.505 2.125
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.125
13 0.619 0.974 0.508 2.102
14 0.628 1.000 0.528 2.155
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.474 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.558 2.227
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.934 0.459 2.011
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 0.883 0.425 1.906
29 0.622 0.953 0.472 2.047
30 0.623 0.968 0.489 2.080
31 0.616 0.935 0.460 2.011
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.001 0.006 4.244
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 3.005 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.961 0.006 4.203
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 2.990 0.006 4.235
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 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.952 0.006 4.199
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 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 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 2.953 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.972 0.007 4.222
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 2.964 0.004 4.196
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 2.948 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.953 0.005 4.197
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 1.239 2.990 0.010 4.239
95 1.228 2.999 0.004 4.231
96 1.247 2.977 0.011 4.234
97 1.244 2.952 0.011 4.207
98 1.246 2.956 0.011 4.213
99 1.244 2.961 0.011 4.216
100 1.245 2.950 0.011 4.206
101 1.248 2.945 0.011 4.204
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 0.153 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 0.154 0.006 0.000 0.160
116 0.155 0.006 0.000 0.161
117 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 108.14 239.30 16.10 363.54
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1066.151
User time (sec): 853.565
System time (sec): 212.586
Elapsed time (sec): 1066.619
Maximum memory used (kb): 946852.
Average memory used (kb): N/A
Minor page faults: 315325
Major page faults: 0
Voluntary context switches: 25688