./iterations/neb0_image09_iter56_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 14:58:17
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 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.610- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.316 0.599 0.614- 39 1.62 94 1.63 51 1.63 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.658 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.219 0.654- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.626 0.484 0.722- 95 1.63 100 1.65 92 1.65 101 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.307 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.353 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.150 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.372 0.688 0.560- 14 1.61 10 1.63
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.869 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.932 0.546 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.431 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.67
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 30 1.62 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.822 0.719 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.672 0.573 0.665- 24 1.64 31 1.65
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.673- 117 0.96 10 1.63
95 0.561 0.337 0.701- 30 1.61 31 1.63
96 0.544 0.278 0.588- 110 0.98 30 1.65
97 0.833 0.784 0.700- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.157 0.651 0.621- 114 0.98 10 1.64
100 0.759 0.435 0.761- 115 0.97 31 1.65
101 0.524 0.570 0.766- 116 0.98 31 1.66
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.613 0.233 0.564- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.771 0.861 0.696- 97 0.97
113 0.146 0.269 0.673- 98 0.98
114 0.106 0.618 0.655- 99 0.98
115 0.830 0.503 0.767- 100 0.97
116 0.552 0.558 0.806- 101 0.98
117 0.372 0.681 0.703- 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)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.303802460 0.089981100 0.609530180
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340607850 0.351184400 0.537225660
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.316017450 0.598768010 0.613680020
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338934800 0.841935190 0.538609100
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811449630 0.123070750 0.617071590
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831560960 0.353936440 0.536187190
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814609490 0.658234960 0.653561210
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834086020 0.856462510 0.545417430
0.964037360 0.389388660 0.650569580
0.543208520 0.219115240 0.653503790
0.625682680 0.483507540 0.721978850
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306563360 0.189289490 0.553039950
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353119010 0.442760680 0.595334090
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191304510 0.406161720 0.514602240
0.260968990 0.073721060 0.356579720
0.150451390 0.075420100 0.636868710
0.007642540 0.148162020 0.336411780
0.895768110 0.232177090 0.657914360
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.372423820 0.688471300 0.559638690
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372123660 0.944133370 0.591817960
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180192650 0.868563100 0.519941550
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932305880 0.545687000 0.677384080
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780600310 0.200796970 0.556103220
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914426010 0.430586920 0.586272510
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699650620 0.437495760 0.514759210
0.752439570 0.100971920 0.360115750
0.667015060 0.099904950 0.652400910
0.501895550 0.189427200 0.338209490
0.394096650 0.148475970 0.663469280
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822138290 0.719464160 0.587254640
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883290100 0.978991520 0.593944250
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686983490 0.908903300 0.519542310
0.769855280 0.625497020 0.360065400
0.672112140 0.573442070 0.665291440
0.513820880 0.684917630 0.334504850
0.399428880 0.618655800 0.673495320
0.561405290 0.337445050 0.700697760
0.543614440 0.278227640 0.587536350
0.833352090 0.783904710 0.699584600
0.120843710 0.366015530 0.671686560
0.157293690 0.650518610 0.621371340
0.758699980 0.434725690 0.760855980
0.523640690 0.570307070 0.765870200
0.096791500 0.115537260 0.107740110
0.193364540 0.301292740 0.073019520
0.089579700 0.615576420 0.110035070
0.203678490 0.791602890 0.071338170
0.585996230 0.087408040 0.108517420
0.682739690 0.267541050 0.072060390
0.586266540 0.587110340 0.108789430
0.688228400 0.765275110 0.071383700
0.613122190 0.233038760 0.563535620
0.081116580 0.018242130 0.618336060
0.770830930 0.861236180 0.695997300
0.145975170 0.268574740 0.672694140
0.105616000 0.618471240 0.654618130
0.829770930 0.503352010 0.766739480
0.551973690 0.557889330 0.805704290
0.371571400 0.681344220 0.703138620
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)
0.12179140 0.13152380 0.38629400
0.36746055 0.12542235 0.30742974
0.30380246 0.08998110 0.60953018
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34060785 0.35118440 0.53722566
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31601745 0.59876801 0.61368002
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33893480 0.84193519 0.53860910
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81144963 0.12307075 0.61707159
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83156096 0.35393644 0.53618719
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81460949 0.65823496 0.65356121
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83408602 0.85646251 0.54541743
0.96403736 0.38938866 0.65056958
0.54320852 0.21911524 0.65350379
0.62568268 0.48350754 0.72197885
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30656336 0.18928949 0.55303995
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35311901 0.44276068 0.59533409
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19130451 0.40616172 0.51460224
0.26096899 0.07372106 0.35657972
0.15045139 0.07542010 0.63686871
0.00764254 0.14816202 0.33641178
0.89576811 0.23217709 0.65791436
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37242382 0.68847130 0.55963869
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37212366 0.94413337 0.59181796
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18019265 0.86856310 0.51994155
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93230588 0.54568700 0.67738408
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78060031 0.20079697 0.55610322
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91442601 0.43058692 0.58627251
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69965062 0.43749576 0.51475921
0.75243957 0.10097192 0.36011575
0.66701506 0.09990495 0.65240091
0.50189555 0.18942720 0.33820949
0.39409665 0.14847597 0.66346928
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82213829 0.71946416 0.58725464
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88329010 0.97899152 0.59394425
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68698349 0.90890330 0.51954231
0.76985528 0.62549702 0.36006540
0.67211214 0.57344207 0.66529144
0.51382088 0.68491763 0.33450485
0.39942888 0.61865580 0.67349532
0.56140529 0.33744505 0.70069776
0.54361444 0.27822764 0.58753635
0.83335209 0.78390471 0.69958460
0.12084371 0.36601553 0.67168656
0.15729369 0.65051861 0.62137134
0.75869998 0.43472569 0.76085598
0.52364069 0.57030707 0.76587020
0.09679150 0.11553726 0.10774011
0.19336454 0.30129274 0.07301952
0.08957970 0.61557642 0.11003507
0.20367849 0.79160289 0.07133817
0.58599623 0.08740804 0.10851742
0.68273969 0.26754105 0.07206039
0.58626654 0.58711034 0.10878943
0.68822840 0.76527511 0.07138370
0.61312219 0.23303876 0.56353562
0.08111658 0.01824213 0.61833606
0.77083093 0.86123618 0.69599730
0.14597517 0.26857474 0.67269414
0.10561600 0.61847124 0.65461813
0.82977093 0.50335201 0.76673948
0.55197369 0.55788933 0.80570429
0.37157140 0.68134422 0.70313862
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96034839 0.87680463 14.27987801
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31899188 3.42205317 12.58595085
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07937516 5.83458710 14.37709913
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30268915 8.20408591 12.61836164
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90702486 1.19924077 14.45655575
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10299609 3.44886993 12.56162191
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93781555 6.41405209 15.31142289
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12760109 8.34564477 12.77786502
9.39388853 3.79432771 15.24133594
5.29319765 2.13512902 15.31007767
6.09685225 4.71145219 16.91428946
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98725148 1.84449736 12.95644298
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44090463 4.31440175 13.94729655
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86413236 3.95776977 12.05593661
2.54296535 0.71836160 8.35383557
1.46604649 0.73491759 14.92035634
0.07447136 1.44373813 7.88134753
8.72865111 2.26240786 15.41340709
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.62901688 6.70868466 13.11103614
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62609202 9.19993768 13.86492179
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75585484 8.46355679 12.18102425
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.08468683 5.31734875 15.86953746
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60641921 1.95662993 13.02820829
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91045966 4.19577674 13.73500476
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81761953 4.26309868 12.05961405
7.33201195 0.98390270 8.43667655
6.49960819 0.97350580 15.28423975
4.89063085 1.84583925 7.92346370
3.84020387 1.44679736 15.54354598
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01117858 7.01068900 13.75801378
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60706139 9.53960665 13.91473583
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69418696 8.85664460 12.17167099
7.50171620 6.09504312 8.43549697
6.54927577 5.58780303 15.58623496
5.00683508 6.67405656 7.83667258
3.89216282 6.02838009 15.77843284
5.47051280 3.28817255 16.41572290
5.29715306 2.71113916 13.76461360
8.12044944 7.63861834 16.38964414
1.17753978 3.56657245 15.73605779
1.53272005 6.33886150 14.55728891
7.39301539 4.23610624 17.82509043
5.10252245 5.55725459 17.94256197
0.94316735 1.12583203 2.52410082
1.88420595 2.93589287 1.71067795
0.87289326 5.99837362 2.57786641
1.98470838 7.71363187 1.67128782
5.71013478 0.85173191 2.54231139
6.65283402 2.60700560 1.68820776
5.71276877 5.72099103 2.54868395
6.70631776 7.45708556 1.67235448
5.97445882 2.27080425 13.20233217
0.79042591 0.17775715 14.48617935
7.51122325 8.39216093 16.30560203
1.42242877 2.61707821 15.75966305
1.02915610 6.02658167 15.33618407
8.08555347 4.90482306 17.96292718
5.37860827 5.43625216 18.87578228
3.62071062 6.63923611 16.47290659
--------------------------------------------------------------------------------------------------------
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 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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 1348
Maximum index for augmentation-charges 1354 (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) : 0.4236467E+04 (-0.2386301E+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 = 46158.89096479
-Hartree energ DENC = -76264.73797887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91374723
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01329918
eigenvalues EBANDS = -1930.67317348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.46677525 eV
energy without entropy = 4236.45347607 energy(sigma->0) = 4236.46234219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664227E+04 (-0.4564156E+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 = 46158.89096479
-Hartree energ DENC = -76264.73797887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91374723
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01086112
eigenvalues EBANDS = -6594.89801534
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.76050466 eV
energy without entropy = -427.77136578 energy(sigma->0) = -427.76412503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151582E+03 (-0.5129840E+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 = 46158.89096479
-Hartree energ DENC = -76264.73797887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91374723
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19002607
eigenvalues EBANDS = -7110.23537548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.91869985 eV
energy without entropy = -943.10872592 energy(sigma->0) = -942.98204187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229827E+02 (-0.1225308E+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 = 46158.89096479
-Hartree energ DENC = -76264.73797887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91374723
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19453324
eigenvalues EBANDS = -7122.53814897
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.21696617 eV
energy without entropy = -955.41149941 energy(sigma->0) = -955.28181058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4040854E+00 (-0.4035421E+00)
number of electron 560.0000458 magnetization
augmentation part 51.8773932 magnetization
Broyden mixing:
rms(total) = 0.81254E+01 rms(broyden)= 0.81198E+01
rms(prec ) = 0.84380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -76264.73797887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91374723
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19429997
eigenvalues EBANDS = -7122.94200113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.62105160 eV
energy without entropy = -955.81535157 energy(sigma->0) = -955.68581826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079836E+03 (-0.4712576E+02)
number of electron 560.0000384 magnetization
augmentation part 42.2386934 magnetization
Broyden mixing:
rms(total) = 0.37636E+01 rms(broyden)= 0.37613E+01
rms(prec ) = 0.37971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -77589.95958625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.75933185
PAW double counting = 45907.70989504 -45511.07283867
entropy T*S EENTRO = 0.06622001
eigenvalues EBANDS = -5749.74865265
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.63749488 eV
energy without entropy = -847.70371490 energy(sigma->0) = -847.65956822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5653555E+00 (-0.1470358E+01)
number of electron 560.0000381 magnetization
augmentation part 41.5546323 magnetization
Broyden mixing:
rms(total) = 0.14768E+01 rms(broyden)= 0.14766E+01
rms(prec ) = 0.15071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
1.2837 1.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -77808.53455859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.90711266
PAW double counting = 65536.40022629 -65139.44132390
entropy T*S EENTRO = 0.10891444
eigenvalues EBANDS = -5542.12064610
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07213943 eV
energy without entropy = -847.18105387 energy(sigma->0) = -847.10844424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.3407378E+00 (-0.1793876E+00)
number of electron 560.0000385 magnetization
augmentation part 41.7709458 magnetization
Broyden mixing:
rms(total) = 0.60760E+00 rms(broyden)= 0.60751E+00
rms(prec ) = 0.62631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
1.0713 1.0713 2.3541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -77923.12086715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.93805314
PAW double counting = 75853.03814240 -75456.10564630
entropy T*S EENTRO = 0.05016866
eigenvalues EBANDS = -5431.13938813
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73140160 eV
energy without entropy = -846.78157026 energy(sigma->0) = -846.74812448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.8274814E-01 (-0.6964634E-01)
number of electron 560.0000385 magnetization
augmentation part 41.7009117 magnetization
Broyden mixing:
rms(total) = 0.15743E+00 rms(broyden)= 0.15706E+00
rms(prec ) = 0.17357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3761
2.4559 1.1211 1.1211 0.8064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78042.79260012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.17160496
PAW double counting = 83000.72238181 -82604.34643909
entropy T*S EENTRO = 0.06678692
eigenvalues EBANDS = -5316.07852372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64865346 eV
energy without entropy = -846.71544037 energy(sigma->0) = -846.67091576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.1287026E-01 (-0.1651551E-01)
number of electron 560.0000385 magnetization
augmentation part 41.6699847 magnetization
Broyden mixing:
rms(total) = 0.12479E+00 rms(broyden)= 0.12421E+00
rms(prec ) = 0.14085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
2.4994 1.2816 1.0638 0.8299 0.5565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78066.75805971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03082588
PAW double counting = 83232.67667152 -82836.31266977
entropy T*S EENTRO = 0.08111235
eigenvalues EBANDS = -5292.96179925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63578320 eV
energy without entropy = -846.71689555 energy(sigma->0) = -846.66282065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.3790853E-01 (-0.5272673E-02)
number of electron 560.0000384 magnetization
augmentation part 41.6623221 magnetization
Broyden mixing:
rms(total) = 0.78773E-01 rms(broyden)= 0.78477E-01
rms(prec ) = 0.97978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2575
2.4801 1.7000 0.9518 0.9518 0.9619 0.4991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78081.37283300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29120661
PAW double counting = 83133.47852459 -82737.07450363
entropy T*S EENTRO = 0.12576414
eigenvalues EBANDS = -5278.65416915
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59787467 eV
energy without entropy = -846.72363881 energy(sigma->0) = -846.63979605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4047
total energy-change (2. order) :-0.3106636E-02 (-0.1812590E-01)
number of electron 560.0000383 magnetization
augmentation part 41.6686699 magnetization
Broyden mixing:
rms(total) = 0.12804E+00 rms(broyden)= 0.12738E+00
rms(prec ) = 0.15366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1154
2.5441 1.3592 1.0719 1.0563 1.0563 0.4442 0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78091.52037074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39230981
PAW double counting = 82853.98560156 -82457.52044429
entropy T*S EENTRO = 0.13322641
eigenvalues EBANDS = -5268.67943983
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60098131 eV
energy without entropy = -846.73420771 energy(sigma->0) = -846.64539011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.1766410E-01 (-0.1368316E-01)
number of electron 560.0000384 magnetization
augmentation part 41.6686823 magnetization
Broyden mixing:
rms(total) = 0.59275E-01 rms(broyden)= 0.58136E-01
rms(prec ) = 0.76452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0824
2.5561 1.6048 1.0663 1.0663 1.0429 0.5359 0.5359 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78099.76610052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47054722
PAW double counting = 82908.35978210 -82511.88485951
entropy T*S EENTRO = 0.13609348
eigenvalues EBANDS = -5260.50691575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58331720 eV
energy without entropy = -846.71941069 energy(sigma->0) = -846.62868170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.6507305E-02 (-0.3264972E-02)
number of electron 560.0000384 magnetization
augmentation part 41.6663056 magnetization
Broyden mixing:
rms(total) = 0.31292E-01 rms(broyden)= 0.31100E-01
rms(prec ) = 0.41540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0738
2.5630 1.8835 1.0934 1.0934 1.0343 0.6293 0.6293 0.5081 0.2296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78108.47827548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56381028
PAW double counting = 82769.27697360 -82372.77206423
entropy T*S EENTRO = 0.13985710
eigenvalues EBANDS = -5251.91524695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57680990 eV
energy without entropy = -846.71666700 energy(sigma->0) = -846.62342893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.1722065E-02 (-0.1270999E-02)
number of electron 560.0000383 magnetization
augmentation part 41.6650835 magnetization
Broyden mixing:
rms(total) = 0.27676E-01 rms(broyden)= 0.27537E-01
rms(prec ) = 0.38117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1050
2.5502 2.5502 0.9916 0.9916 1.0467 1.0467 0.5455 0.5455 0.5456 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78119.70326672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63840973
PAW double counting = 82629.40344327 -82232.86438980
entropy T*S EENTRO = 0.14303295
eigenvalues EBANDS = -5240.80045304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57508783 eV
energy without entropy = -846.71812078 energy(sigma->0) = -846.62276548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.5451909E-03 (-0.6330615E-03)
number of electron 560.0000383 magnetization
augmentation part 41.6637766 magnetization
Broyden mixing:
rms(total) = 0.40179E-01 rms(broyden)= 0.40083E-01
rms(prec ) = 0.54139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1167
2.5371 2.5371 1.2584 1.2584 1.0422 1.0422 0.7989 0.5190 0.5190 0.5374
0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78132.77263476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71288263
PAW double counting = 82464.34811607 -82067.77062525
entropy T*S EENTRO = 0.14594986
eigenvalues EBANDS = -5227.84745735
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57563302 eV
energy without entropy = -846.72158288 energy(sigma->0) = -846.62428298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.1029902E-02 (-0.1159664E-02)
number of electron 560.0000384 magnetization
augmentation part 41.6646502 magnetization
Broyden mixing:
rms(total) = 0.16221E-01 rms(broyden)= 0.15810E-01
rms(prec ) = 0.21546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1129
2.6972 2.5113 1.3578 1.3578 1.0510 1.0510 0.8115 0.8115 0.5278 0.5278
0.4158 0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78140.53989344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73150587
PAW double counting = 82479.82192385 -82083.23635173
entropy T*S EENTRO = 0.14535188
eigenvalues EBANDS = -5220.10527532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57460312 eV
energy without entropy = -846.71995500 energy(sigma->0) = -846.62305375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1925191E-02 (-0.2971897E-03)
number of electron 560.0000384 magnetization
augmentation part 41.6647436 magnetization
Broyden mixing:
rms(total) = 0.97497E-02 rms(broyden)= 0.96715E-02
rms(prec ) = 0.14206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1192
2.9680 2.5098 1.3253 1.3253 1.1403 1.1403 0.8566 0.8566 0.7815 0.4988
0.4988 0.4145 0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78148.05897890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75992045
PAW double counting = 82481.00045636 -82084.40945800
entropy T*S EENTRO = 0.14783213
eigenvalues EBANDS = -5212.62443612
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57652831 eV
energy without entropy = -846.72436044 energy(sigma->0) = -846.62580569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2649749E-02 (-0.1646887E-03)
number of electron 560.0000384 magnetization
augmentation part 41.6641110 magnetization
Broyden mixing:
rms(total) = 0.82268E-02 rms(broyden)= 0.81814E-02
rms(prec ) = 0.11075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
3.5657 2.5876 1.4729 1.4729 1.2987 1.1521 1.0029 1.0029 0.7134 0.7134
0.4931 0.4931 0.4155 0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78155.09795583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79117879
PAW double counting = 82484.20178706 -82087.60740882
entropy T*S EENTRO = 0.14856485
eigenvalues EBANDS = -5205.62347990
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57917806 eV
energy without entropy = -846.72774291 energy(sigma->0) = -846.62869968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3828549E-02 (-0.1344931E-03)
number of electron 560.0000383 magnetization
augmentation part 41.6633386 magnetization
Broyden mixing:
rms(total) = 0.10477E-01 rms(broyden)= 0.10433E-01
rms(prec ) = 0.13936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2236
4.1109 2.5853 2.0747 1.1320 1.1320 1.1980 1.1327 1.1327 0.7628 0.7301
0.7301 0.4958 0.4958 0.4081 0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78162.75392593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81104735
PAW double counting = 82495.38758586 -82098.79261505
entropy T*S EENTRO = 0.14965504
eigenvalues EBANDS = -5197.99288967
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58300661 eV
energy without entropy = -846.73266166 energy(sigma->0) = -846.63289163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1462220E-02 (-0.1353366E-03)
number of electron 560.0000384 magnetization
augmentation part 41.6635245 magnetization
Broyden mixing:
rms(total) = 0.53188E-02 rms(broyden)= 0.52259E-02
rms(prec ) = 0.63315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2342
4.6232 2.5971 2.2203 1.2111 1.2111 1.2629 1.1098 1.1098 0.7770 0.7770
0.7433 0.5003 0.5003 0.2335 0.4685 0.4026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78165.13753083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81146265
PAW double counting = 82512.68648309 -82116.09343808
entropy T*S EENTRO = 0.14910600
eigenvalues EBANDS = -5195.60868744
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58446883 eV
energy without entropy = -846.73357483 energy(sigma->0) = -846.63417083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1158787E-02 (-0.2543559E-04)
number of electron 560.0000384 magnetization
augmentation part 41.6637168 magnetization
Broyden mixing:
rms(total) = 0.33208E-02 rms(broyden)= 0.33123E-02
rms(prec ) = 0.40443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
5.4007 2.6398 2.3791 1.3252 1.1989 1.1989 1.1274 1.1274 0.9150 0.7612
0.7612 0.5969 0.5969 0.4938 0.4938 0.2335 0.4086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78167.18920298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81418592
PAW double counting = 82521.44915932 -82124.85769187
entropy T*S EENTRO = 0.14938584
eigenvalues EBANDS = -5193.55959963
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58562762 eV
energy without entropy = -846.73501346 energy(sigma->0) = -846.63542290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.8410330E-03 (-0.7074386E-05)
number of electron 560.0000384 magnetization
augmentation part 41.6636337 magnetization
Broyden mixing:
rms(total) = 0.19188E-02 rms(broyden)= 0.19149E-02
rms(prec ) = 0.24028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3095
5.9938 2.7421 2.4966 1.6684 1.1285 1.1285 1.0859 1.0859 0.8086 0.8086
0.9018 0.9018 0.5935 0.5935 0.4964 0.4964 0.2335 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78168.43905676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81450995
PAW double counting = 82528.11556779 -82131.52631317
entropy T*S EENTRO = 0.14943520
eigenvalues EBANDS = -5192.30874744
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58646865 eV
energy without entropy = -846.73590385 energy(sigma->0) = -846.63628039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.5008394E-03 (-0.4117194E-05)
number of electron 560.0000384 magnetization
augmentation part 41.6635666 magnetization
Broyden mixing:
rms(total) = 0.13820E-02 rms(broyden)= 0.13703E-02
rms(prec ) = 0.17036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
6.7335 2.9556 2.6216 2.0099 1.3477 1.3477 1.0176 1.0176 1.0022 0.9479
0.9479 0.7800 0.7800 0.5889 0.5889 0.4967 0.4967 0.2335 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78169.12118783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81456936
PAW double counting = 82532.26259799 -82135.67478235
entropy T*S EENTRO = 0.14938240
eigenvalues EBANDS = -5191.62568484
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58696949 eV
energy without entropy = -846.73635189 energy(sigma->0) = -846.63676362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3521633E-03 (-0.3293085E-05)
number of electron 560.0000384 magnetization
augmentation part 41.6635551 magnetization
Broyden mixing:
rms(total) = 0.89900E-03 rms(broyden)= 0.89129E-03
rms(prec ) = 0.11632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4155
7.3034 3.1680 2.5347 2.2200 1.6248 1.1198 1.1198 1.0927 1.0927 0.9259
0.9259 0.7838 0.7838 0.7077 0.7077 0.2335 0.4965 0.4965 0.4074 0.5653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78169.47455574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81410050
PAW double counting = 82532.10498065 -82135.51747854
entropy T*S EENTRO = 0.14919089
eigenvalues EBANDS = -5191.27169519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58732165 eV
energy without entropy = -846.73651254 energy(sigma->0) = -846.63705195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9712954E-04 (-0.1621677E-05)
number of electron 560.0000384 magnetization
augmentation part 41.6635325 magnetization
Broyden mixing:
rms(total) = 0.57787E-03 rms(broyden)= 0.57707E-03
rms(prec ) = 0.71983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3673
7.2737 3.1707 2.5439 2.1648 1.6529 1.1383 1.1383 1.1031 1.1031 0.8998
0.8998 0.7896 0.7896 0.7069 0.7069 0.2335 0.4964 0.4964 0.5474 0.4076
0.4505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78169.59893397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81402585
PAW double counting = 82531.01736026 -82134.42976043
entropy T*S EENTRO = 0.14922076
eigenvalues EBANDS = -5191.14746703
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58741878 eV
energy without entropy = -846.73663954 energy(sigma->0) = -846.63715904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1642801E-04 (-0.3204103E-06)
number of electron 560.0000384 magnetization
augmentation part 41.6635473 magnetization
Broyden mixing:
rms(total) = 0.49170E-03 rms(broyden)= 0.49132E-03
rms(prec ) = 0.59435E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
7.2757 3.2001 2.5358 1.9749 1.9749 1.2220 1.2220 1.1055 1.1055 0.9627
0.9627 0.8004 0.8004 0.8633 0.8633 0.2335 0.7639 0.4966 0.4966 0.4074
0.5991 0.5991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78169.59615229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81405581
PAW double counting = 82530.79184989 -82134.20417451
entropy T*S EENTRO = 0.14922404
eigenvalues EBANDS = -5191.15037394
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58743521 eV
energy without entropy = -846.73665925 energy(sigma->0) = -846.63717656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.3317867E-04 (-0.2558722E-06)
number of electron 560.0000384 magnetization
augmentation part 41.6635549 magnetization
Broyden mixing:
rms(total) = 0.37726E-03 rms(broyden)= 0.37637E-03
rms(prec ) = 0.45298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
7.8199 3.5834 2.5349 2.4647 2.1048 1.3486 1.1751 1.1751 1.0274 1.0274
0.9940 0.9940 0.7874 0.7874 0.8746 0.8746 0.2335 0.7569 0.4965 0.4965
0.4074 0.6093 0.6004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78169.59404421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81400988
PAW double counting = 82530.36194395 -82133.77416126
entropy T*S EENTRO = 0.14921818
eigenvalues EBANDS = -5191.15257071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58746839 eV
energy without entropy = -846.73668657 energy(sigma->0) = -846.63720778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.3079186E-04 (-0.1976414E-06)
number of electron 560.0000384 magnetization
augmentation part 41.6635600 magnetization
Broyden mixing:
rms(total) = 0.24122E-03 rms(broyden)= 0.23878E-03
rms(prec ) = 0.29525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4558
7.9480 3.8434 2.6024 2.6024 1.9667 1.4808 1.1507 1.1507 1.0962 1.0962
0.9996 0.9996 1.0578 1.0244 0.7850 0.7850 0.7649 0.7649 0.2335 0.4965
0.4965 0.4074 0.5931 0.5931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78169.61365699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81413859
PAW double counting = 82529.39522260 -82132.80724774
entropy T*S EENTRO = 0.14916099
eigenvalues EBANDS = -5191.13325240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58749918 eV
energy without entropy = -846.73666017 energy(sigma->0) = -846.63721951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.5268623E-05 (-0.1269450E-06)
number of electron 560.0000384 magnetization
augmentation part 41.6635600 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.89096479
-Hartree energ DENC = -78169.60605467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81420362
PAW double counting = 82529.28939704 -82132.70138229
entropy T*S EENTRO = 0.14912706
eigenvalues EBANDS = -5191.14093100
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58750445 eV
energy without entropy = -846.73663151 energy(sigma->0) = -846.63721347
--------------------------------------------------------------------------------------------------------
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 -90.0952 2 -90.1113 3 -90.1459 4 -89.9218 5 -89.9670
6 -90.1067 7 -90.2717 8 -90.0460 9 -90.0660 10 -89.6372
11 -89.9212 12 -90.2223 13 -90.1043 14 -90.0172 15 -90.2180
16 -90.0721 17 -90.9475 18 -89.9256 19 -90.1866 20 -90.0757
21 -90.2479 22 -90.0128 23 -89.9990 24 -90.5322 25 -89.9264
26 -90.3323 27 -90.0867 28 -91.0758 29 -90.6474 30 -90.3833
31 -90.1337 32 -75.4760 33 -76.0886 34 -75.9865 35 -76.0210
36 -76.4702 37 -75.9458 38 -75.9811 39 -75.6583 40 -75.9880
41 -76.1305 42 -76.0093 43 -75.7428 44 -75.9723 45 -76.2565
46 -75.9472 47 -76.4795 48 -75.4585 49 -75.9335 50 -75.9409
51 -75.8651 52 -76.4567 53 -76.0612 54 -75.9981 55 -76.1135
56 -75.9955 57 -76.0838 58 -76.0053 59 -76.1640 60 -75.9409
61 -75.9112 62 -76.3500 63 -75.4646 64 -76.2565 65 -75.9487
66 -76.7049 67 -76.5033 68 -76.2014 69 -75.9501 70 -76.3816
71 -76.0085 72 -76.1903 73 -76.0018 74 -76.3369 75 -76.0129
76 -76.4905 77 -76.0629 78 -76.1907 79 -75.4626 80 -75.8784
81 -75.9298 82 -76.3907 83 -76.5079 84 -75.9881 85 -75.9787
86 -76.7125 87 -76.0183 88 -76.3210 89 -76.0144 90 -76.2367
91 -75.9495 92 -76.0220 93 -75.9618 94 -75.7421 95 -76.2671
96 -76.1879 97 -76.1396 98 -76.1405 99 -75.7533 100 -75.8311
101 -75.8888 102 -38.9557 103 -40.7009 104 -38.9687 105 -40.6795
106 -38.9379 107 -40.7283 108 -38.9561 109 -40.7340 110 -40.1865
111 -40.2390 112 -40.3984 113 -39.9970 114 -39.7799 115 -40.1371
116 -40.1080 117 -40.0757
E-fermi : -2.3063 XC(G=0): -6.1311 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1963 2.00000
2 -21.6826 2.00000
3 -21.6206 2.00000
4 -21.5250 2.00000
5 -21.5001 2.00000
6 -21.3771 2.00000
7 -21.3738 2.00000
8 -21.3472 2.00000
9 -21.3163 2.00000
10 -21.2802 2.00000
11 -21.2691 2.00000
12 -21.2516 2.00000
13 -21.1740 2.00000
14 -21.1098 2.00000
15 -21.0094 2.00000
16 -20.9665 2.00000
17 -20.9202 2.00000
18 -20.9046 2.00000
19 -20.8141 2.00000
20 -20.7831 2.00000
21 -20.7709 2.00000
22 -20.7647 2.00000
23 -20.7497 2.00000
24 -20.6885 2.00000
25 -20.5778 2.00000
26 -20.5161 2.00000
27 -20.4434 2.00000
28 -20.4036 2.00000
29 -20.3403 2.00000
30 -20.3222 2.00000
31 -20.3097 2.00000
32 -20.2768 2.00000
33 -20.2357 2.00000
34 -20.1815 2.00000
35 -20.1259 2.00000
36 -20.1174 2.00000
37 -20.1012 2.00000
38 -20.0691 2.00000
39 -20.0541 2.00000
40 -20.0232 2.00000
41 -20.0032 2.00000
42 -19.9363 2.00000
43 -19.9245 2.00000
44 -19.9106 2.00000
45 -19.8764 2.00000
46 -19.8442 2.00000
47 -19.8281 2.00000
48 -19.8121 2.00000
49 -19.7989 2.00000
50 -19.7413 2.00000
51 -19.7311 2.00000
52 -19.7219 2.00000
53 -19.7038 2.00000
54 -19.6865 2.00000
55 -19.6686 2.00000
56 -19.6668 2.00000
57 -19.6651 2.00000
58 -19.6548 2.00000
59 -19.6375 2.00000
60 -19.6371 2.00000
61 -19.6283 2.00000
62 -19.6196 2.00000
63 -19.6158 2.00000
64 -19.5981 2.00000
65 -19.5832 2.00000
66 -19.5706 2.00000
67 -19.5620 2.00000
68 -19.5501 2.00000
69 -19.5468 2.00000
70 -19.4220 2.00000
71 -11.5298 2.00000
72 -11.0971 2.00000
73 -11.0124 2.00000
74 -10.7636 2.00000
75 -10.7517 2.00000
76 -10.7156 2.00000
77 -10.6949 2.00000
78 -10.6560 2.00000
79 -10.6229 2.00000
80 -10.4835 2.00000
81 -10.3290 2.00000
82 -9.9672 2.00000
83 -9.9520 2.00000
84 -9.8854 2.00000
85 -9.7765 2.00000
86 -9.7644 2.00000
87 -9.7439 2.00000
88 -9.6846 2.00000
89 -9.6700 2.00000
90 -9.5807 2.00000
91 -9.5582 2.00000
92 -9.2274 2.00000
93 -9.0024 2.00000
94 -8.9001 2.00000
95 -8.8660 2.00000
96 -8.7968 2.00000
97 -8.7401 2.00000
98 -8.7218 2.00000
99 -8.6187 2.00000
100 -8.5684 2.00000
101 -8.5339 2.00000
102 -8.4975 2.00000
103 -8.4078 2.00000
104 -8.3404 2.00000
105 -8.2939 2.00000
106 -8.2297 2.00000
107 -8.1284 2.00000
108 -8.1173 2.00000
109 -8.0291 2.00000
110 -8.0186 2.00000
111 -8.0104 2.00000
112 -7.9879 2.00000
113 -7.9002 2.00000
114 -7.8804 2.00000
115 -7.8728 2.00000
116 -7.8298 2.00000
117 -7.8162 2.00000
118 -7.7999 2.00000
119 -7.7465 2.00000
120 -7.7176 2.00000
121 -7.6931 2.00000
122 -7.6461 2.00000
123 -7.6438 2.00000
124 -7.6033 2.00000
125 -7.5530 2.00000
126 -7.5299 2.00000
127 -7.5103 2.00000
128 -7.4761 2.00000
129 -7.4624 2.00000
130 -7.4196 2.00000
131 -7.4005 2.00000
132 -7.3949 2.00000
133 -7.3395 2.00000
134 -7.3310 2.00000
135 -7.3296 2.00000
136 -7.2418 2.00000
137 -7.1886 2.00000
138 -7.1707 2.00000
139 -6.9579 2.00000
140 -6.8754 2.00000
141 -6.7190 2.00000
142 -6.3475 2.00000
143 -6.0638 2.00000
144 -5.8140 2.00000
145 -5.7397 2.00000
146 -5.6647 2.00000
147 -5.6617 2.00000
148 -5.5869 2.00000
149 -5.4978 2.00000
150 -5.4672 2.00000
151 -5.4220 2.00000
152 -5.4045 2.00000
153 -5.3828 2.00000
154 -5.3478 2.00000
155 -5.3318 2.00000
156 -5.2869 2.00000
157 -5.2708 2.00000
158 -5.2680 2.00000
159 -5.2416 2.00000
160 -5.2145 2.00000
161 -5.1899 2.00000
162 -5.1526 2.00000
163 -5.1368 2.00000
164 -5.1231 2.00000
165 -5.1057 2.00000
166 -5.0858 2.00000
167 -5.0299 2.00000
168 -4.9934 2.00000
169 -4.9579 2.00000
170 -4.9314 2.00000
171 -4.9045 2.00000
172 -4.8850 2.00000
173 -4.8719 2.00000
174 -4.8327 2.00000
175 -4.8232 2.00000
176 -4.8082 2.00000
177 -4.7824 2.00000
178 -4.7546 2.00000
179 -4.7076 2.00000
180 -4.7001 2.00000
181 -4.6675 2.00000
182 -4.6418 2.00000
183 -4.6351 2.00000
184 -4.6173 2.00000
185 -4.5802 2.00000
186 -4.5611 2.00000
187 -4.5429 2.00000
188 -4.5355 2.00000
189 -4.5343 2.00000
190 -4.5130 2.00000
191 -4.4911 2.00000
192 -4.4437 2.00000
193 -4.4297 2.00000
194 -4.4108 2.00000
195 -4.4018 2.00000
196 -4.3937 2.00000
197 -4.3477 2.00000
198 -4.3369 2.00000
199 -4.3262 2.00000
200 -4.2764 2.00000
201 -4.2466 2.00000
202 -4.2059 2.00000
203 -4.1803 2.00000
204 -4.1573 2.00000
205 -4.1427 2.00000
206 -4.1255 2.00000
207 -4.1099 2.00000
208 -4.0807 2.00000
209 -4.0623 2.00000
210 -4.0425 2.00000
211 -4.0352 2.00000
212 -4.0197 2.00000
213 -3.9765 2.00000
214 -3.9033 2.00000
215 -3.8835 2.00000
216 -3.8644 2.00000
217 -3.8376 2.00000
218 -3.8068 2.00000
219 -3.7811 2.00000
220 -3.7698 2.00000
221 -3.7587 2.00000
222 -3.7317 2.00000
223 -3.7090 2.00000
224 -3.6859 2.00000
225 -3.6569 2.00000
226 -3.6240 2.00000
227 -3.6120 2.00000
228 -3.5928 2.00000
229 -3.5909 2.00000
230 -3.5709 2.00000
231 -3.5586 2.00000
232 -3.5508 2.00000
233 -3.5384 2.00000
234 -3.4805 2.00000
235 -3.4751 2.00000
236 -3.4215 2.00000
237 -3.4139 2.00000
238 -3.4005 2.00000
239 -3.3763 2.00000
240 -3.3648 2.00000
241 -3.3584 2.00000
242 -3.3150 2.00000
243 -3.2948 2.00000
244 -3.2737 2.00000
245 -3.2452 2.00000
246 -3.2105 2.00000
247 -3.1898 2.00000
248 -3.1667 2.00000
249 -3.1552 2.00000
250 -3.1493 2.00000
251 -3.1219 2.00000
252 -3.0967 2.00000
253 -3.0781 2.00000
254 -3.0496 2.00000
255 -3.0157 2.00001
256 -3.0018 2.00001
257 -2.9951 2.00001
258 -2.9620 2.00004
259 -2.9586 2.00004
260 -2.9413 2.00007
261 -2.9298 2.00010
262 -2.9013 2.00021
263 -2.8820 2.00036
264 -2.8569 2.00070
265 -2.8500 2.00083
266 -2.8029 2.00250
267 -2.7541 2.00686
268 -2.7387 2.00916
269 -2.6933 2.01963
270 -2.6666 2.02876
271 -2.6582 2.03210
272 -2.6062 2.05536
273 -2.5527 2.07090
274 -2.5457 2.07066
275 -2.5036 2.04724
276 -2.4880 2.02553
277 -2.4574 1.95553
278 -2.4324 1.86648
279 -2.4070 1.74379
280 -2.3964 1.68302
281 2.7006 -0.00000
282 3.1101 0.00000
283 3.6527 0.00000
284 4.0513 0.00000
285 4.3658 0.00000
286 4.3842 0.00000
287 4.4680 0.00000
288 4.5780 0.00000
289 4.6676 0.00000
290 4.8615 0.00000
291 4.9942 0.00000
292 5.0753 0.00000
293 5.1035 0.00000
294 5.2589 0.00000
295 5.2971 0.00000
296 5.3486 0.00000
297 5.3957 0.00000
298 5.4518 0.00000
299 5.5119 0.00000
300 5.5592 0.00000
301 5.5779 0.00000
302 5.7377 0.00000
303 5.7883 0.00000
304 5.8254 0.00000
305 5.8887 0.00000
306 5.9583 0.00000
307 6.0262 0.00000
308 6.1290 0.00000
309 6.1502 0.00000
310 6.2356 0.00000
311 6.2416 0.00000
312 6.2784 0.00000
313 6.3293 0.00000
314 6.3785 0.00000
315 6.4262 0.00000
316 6.4388 0.00000
317 6.4746 0.00000
318 6.4997 0.00000
319 6.5486 0.00000
320 6.5697 0.00000
321 6.6143 0.00000
322 6.6239 0.00000
323 6.6397 0.00000
324 6.7079 0.00000
325 6.7305 0.00000
326 6.7832 0.00000
327 6.7942 0.00000
328 6.8206 0.00000
329 6.8579 0.00000
330 6.8937 0.00000
331 6.9208 0.00000
332 6.9459 0.00000
333 6.9579 0.00000
334 7.0065 0.00000
335 7.0219 0.00000
336 7.0728 0.00000
337 7.1034 0.00000
338 7.1208 0.00000
339 7.1305 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1772 2.00000
2 -21.7184 2.00000
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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 57553.02909 57696.86590-69091.19313 26.80176 284.92212 -218.09084
Hartree 67685.89822 67423.32540-56939.60798 35.35051 280.58335 -103.01914
E(xc) -2611.26653 -2609.17687 -2610.94633 0.88840 -0.07935 -0.50128
Local ************************118137.98452 -37.26434 -567.41387 280.94216
n-local -802.00492 -794.04582 -778.10383 -8.79747 -1.38830 -2.14234
augment 337.17039 330.63938 328.81324 -0.47690 0.29453 2.71163
Kinetic 10563.75436 10458.98291 10427.74914 -9.71071 3.39115 40.99975
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3318064 -24.7370762 -41.7071815 6.7912588 0.3096293 0.8999517
in kB -11.0426053 -17.8166723 -30.0392487 4.8913473 0.2230079 0.6481827
external PRESSURE = -19.6328421 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.533E-03 0.178E-03 -.157E-02
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0.806E+01 0.613E+02 -.124E+03 -.122E+02 -.770E+02 0.110E+03 0.528E+01 0.154E+02 0.122E+02 -.849E-03 -.414E-03 -.207E-02
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.888E-03 -.372E-03 -.599E-03
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0.218E+02 0.222E+03 -.892E+03 -.280E+02 -.246E+03 0.907E+03 0.627E+01 0.239E+02 -.149E+02 0.408E-03 0.438E-04 -.522E-04
-.145E+02 -.618E+02 0.290E+03 0.180E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 0.683E-04 0.738E-04 -.245E-02
0.815E+02 0.121E+03 -.992E+03 -.941E+02 -.124E+03 0.102E+04 0.125E+02 0.300E+01 -.289E+02 0.278E-03 -.243E-03 0.627E-03
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.184E-03 -.472E-03 0.296E-02
0.446E+02 -.573E+02 -.112E+03 -.557E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.273E-03 0.216E-04 -.278E-02
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.424E-03 0.151E-03 -.139E-02
0.103E+02 0.323E+01 -.491E+03 -.116E+02 -.178E+02 0.481E+03 0.125E+01 0.146E+02 0.106E+02 -.470E-03 0.661E-03 -.150E-02
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-.605E+02 -.363E+02 0.811E+02 0.756E+02 0.484E+02 -.941E+02 -.151E+02 -.119E+02 0.129E+02 -.233E-03 0.335E-03 -.244E-02
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0.442E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.156E-03 0.273E-03 -.257E-03
0.480E+02 0.638E+02 -.180E+03 -.620E+02 -.770E+02 0.164E+03 0.130E+02 0.134E+02 0.175E+02 -.723E-03 0.478E-03 -.221E-02
0.126E+01 -.920E+02 0.656E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.881E-03 0.351E-04 -.606E-03
0.275E+02 0.170E+02 -.389E+03 -.377E+02 -.104E+02 0.401E+03 0.102E+02 -.666E+01 -.122E+02 0.157E-03 0.443E-03 -.205E-02
-.359E+02 0.230E+02 0.127E+03 0.456E+02 -.304E+02 -.113E+03 -.970E+01 0.738E+01 -.145E+02 -.552E-03 -.472E-04 -.223E-02
0.877E+02 -.114E+03 -.651E+03 -.107E+03 0.114E+03 0.632E+03 0.196E+02 -.549E+00 0.194E+02 0.184E-02 -.475E-03 0.845E-04
-.234E+02 -.525E+02 0.302E+03 0.291E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.427E-04 0.186E-03 -.241E-02
0.237E+02 -.123E+03 -.861E+03 0.385E+01 0.101E+03 0.861E+03 -.276E+02 0.218E+02 -.478E+00 -.979E-05 -.688E-04 0.149E-02
0.860E+02 0.910E+02 -.919E+03 -.955E+02 -.945E+02 0.933E+03 0.960E+01 0.356E+01 -.140E+02 0.524E-03 -.167E-02 0.127E-02
0.144E+02 -.233E+02 -.508E+03 -.351E+02 0.498E+02 0.501E+03 0.207E+02 -.265E+02 0.693E+01 0.111E-02 -.135E-02 -.123E-02
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0.730E+02 -.145E+03 -.681E+03 -.847E+02 0.168E+03 0.654E+03 0.118E+02 -.222E+02 0.267E+02 -.164E-02 0.792E-03 -.460E-03
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0.151E+03 -.136E+03 -.848E+03 -.181E+03 0.156E+03 0.831E+03 0.304E+02 -.208E+02 0.169E+02 0.816E-03 -.693E-03 0.317E-02
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.369E-04 -.197E-03 0.257E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.184E-05 0.942E-04 0.291E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.175E-03 -.378E-03 0.258E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.699E-04 -.338E-04 0.389E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.208E-03 -.411E-03 0.350E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.664E-04 0.118E-03 0.388E-03
-.274E+02 0.400E+02 -.282E+02 0.326E+02 -.434E+02 0.236E+02 -.526E+01 0.337E+01 0.464E+01 0.145E-03 -.135E-03 -.326E-03
0.452E+02 0.544E+02 -.940E+02 -.509E+02 -.590E+02 0.906E+02 0.575E+01 0.464E+01 0.343E+01 -.139E-03 0.110E-03 -.102E-03
0.496E+02 -.741E+02 -.146E+03 -.547E+02 0.806E+02 0.146E+03 0.508E+01 -.651E+01 0.483E+00 0.785E-05 0.186E-03 0.878E-04
-.258E+02 0.744E+02 -.160E+03 0.280E+02 -.821E+02 0.160E+03 -.220E+01 0.779E+01 -.311E+00 -.100E-03 -.171E-03 0.189E-03
0.233E+02 -.609E+01 -.193E+03 -.276E+02 0.366E+01 0.200E+03 0.432E+01 0.244E+01 -.636E+01 -.540E-03 -.183E-03 0.552E-03
-.755E+02 -.540E+02 -.162E+03 0.815E+02 0.595E+02 0.164E+03 -.605E+01 -.550E+01 -.127E+01 0.206E-03 0.766E-05 0.373E-03
-.635E+01 -.387E+01 -.195E+03 0.832E+01 0.306E+01 0.202E+03 -.206E+01 0.843E+00 -.769E+01 0.569E-04 -.113E-03 0.583E-03
0.356E+02 -.773E+02 -.203E+03 -.379E+02 0.827E+02 0.210E+03 0.218E+01 -.532E+01 -.635E+01 -.149E-03 0.536E-03 0.835E-03
-----------------------------------------------------------------------------------------------
-.921E+02 -.845E+02 0.476E+02 0.206E-12 0.398E-12 0.114E-11 0.921E+02 0.845E+02 -.474E+02 0.741E-03 -.644E-02 -.893E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.036052 0.027746 0.024588
3.58065 1.22216 7.20237 -0.058370 -0.053284 0.027347
2.96035 0.87680 14.27988 0.043854 -0.014254 0.013308
0.91763 3.88766 3.51309 -0.025191 -0.008067 0.092860
0.84938 3.73618 10.84339 -0.207511 0.289797 -0.635789
3.36384 3.62790 5.36278 0.018310 0.007561 0.074639
3.31899 3.42205 12.58595 -0.001254 -0.020671 0.010121
1.19462 6.16473 8.95528 -0.038468 -0.144241 0.107670
3.63807 6.09720 7.19090 0.024058 0.018379 0.109340
3.07938 5.83459 14.37710 0.104047 -0.009915 0.256874
1.04515 8.74535 3.44062 0.021142 -0.006997 0.099849
0.79931 8.55019 10.86674 0.195688 -0.049594 -0.066057
3.44327 8.50887 5.35962 -0.006647 -0.042051 0.106105
3.30269 8.20409 12.61836 0.028116 0.066247 -0.058257
6.02722 1.70194 9.06670 0.055105 -0.092857 -0.219907
8.41137 0.97806 7.22696 0.067362 0.003048 0.010360
7.90702 1.19924 14.45656 -0.016999 -0.003528 0.038622
5.75312 3.60997 3.48643 0.012488 0.015599 0.092580
5.78579 4.15253 10.80634 -0.181941 0.876814 -0.307968
8.19149 3.40094 5.38287 0.024367 0.006044 0.093329
8.10300 3.44887 12.56162 0.002988 0.040807 0.029857
6.09912 6.62892 9.02959 -0.062391 -0.055757 0.123004
8.47371 5.90592 7.15372 -0.006730 0.034108 0.086602
7.93782 6.41405 15.31142 -0.027521 0.055547 0.005471
5.82431 8.48726 3.46446 -0.002426 0.014085 0.092912
5.68854 9.02657 10.85883 0.351194 -0.654651 0.542562
8.28989 8.29991 5.31138 0.006627 -0.008213 0.134521
8.12760 8.34564 12.77787 0.013038 0.045036 -0.017928
9.39389 3.79433 15.24134 -0.007253 -0.015307 -0.029268
5.29320 2.13513 15.31008 0.011913 -0.055371 -0.057007
6.09685 4.71145 16.91429 -0.188139 0.183822 0.199982
0.63546 0.18203 2.42785 -0.013550 -0.007476 -0.033325
0.73207 0.31376 10.27931 -0.121966 0.017134 -0.098059
2.87554 2.37976 6.29488 -0.006467 0.043368 -0.023671
2.98725 1.84450 12.95644 -0.002888 0.024849 -0.026768
1.44258 2.65182 2.52740 0.006883 0.005315 -0.043659
1.45982 2.72874 9.72879 -0.024581 -0.077783 -0.034783
4.01271 4.80434 6.28263 0.007332 -0.111006 -0.061089
3.44090 4.31440 13.94730 -0.010808 0.027298 0.025313
4.47080 3.04400 4.31939 0.059308 -0.023354 -0.054481
4.30768 3.68722 11.26732 -0.510026 -0.660220 1.349546
2.10813 4.27747 4.56105 -0.071871 0.018604 -0.058549
1.86413 3.95777 12.05594 0.009397 -0.003965 0.007512
2.54297 0.71836 8.35384 0.042080 -0.000466 -0.027189
1.46605 0.73492 14.92036 0.009145 0.005730 0.010647
0.07447 1.44374 7.88135 -0.020028 0.027643 -0.041999
8.72865 2.26241 15.41341 0.000427 0.042604 0.001543
0.43282 5.10407 2.57692 0.003024 -0.001557 -0.021340
0.62879 5.16990 10.11027 -0.215609 0.099109 -0.313238
2.94232 7.26556 6.29074 -0.023585 0.084295 -0.069865
3.62902 6.70868 13.11104 -0.015484 -0.021789 -0.039311
1.55355 7.46494 2.50534 0.000609 -0.013617 -0.035480
1.34154 7.61766 9.66182 -0.027908 0.085550 0.060552
4.04763 9.70253 6.29233 0.017386 -0.064012 -0.046205
3.62609 9.19994 13.86492 -0.017359 0.003019 0.027741
4.58206 7.92083 4.35471 0.065646 0.006867 -0.046725
4.22387 8.51366 11.33720 0.410637 0.287919 -0.527193
2.21342 9.14452 4.50882 -0.071458 0.020191 -0.059157
1.75585 8.46356 12.18102 -0.009550 0.028132 0.006122
2.63791 5.65983 8.40368 0.021942 0.019696 -0.054178
0.21787 6.29261 7.66720 0.004473 0.044096 -0.052640
9.08469 5.31735 15.86954 0.056363 -0.014402 0.002564
5.37499 9.65934 2.45523 0.031985 -0.020110 -0.030512
5.54627 0.81586 10.35004 0.084424 -0.043808 0.237878
7.90330 1.93310 6.01566 -0.023607 0.065761 -0.033223
7.60642 1.95663 13.02821 -0.013017 -0.000040 -0.000960
6.27660 2.34148 2.54339 -0.003265 -0.009335 -0.036898
6.35765 3.19769 9.61702 0.056994 -0.045789 0.196264
8.50401 4.36893 6.64983 -0.003426 -0.110088 -0.089323
8.91046 4.19578 13.73500 -0.017216 0.001914 0.007817
9.43985 3.24281 4.36181 0.097070 -0.018029 -0.078092
9.16057 3.21527 11.41894 1.136068 -0.294585 -1.775834
6.91752 3.98328 4.56456 -0.073637 0.020796 -0.055839
6.81762 4.26310 12.05961 -0.000804 -0.002566 -0.004480
7.33201 0.98390 8.43668 -0.100185 0.031611 0.061714
6.49961 0.97351 15.28424 0.036489 -0.035349 -0.021472
4.89063 1.84584 7.92346 0.036866 0.016768 0.049142
3.84020 1.44680 15.54355 -0.081810 -0.010273 -0.021187
5.33828 4.79881 2.48351 0.016017 0.009592 -0.050316
5.66636 5.67604 10.26968 -0.181231 0.020135 -0.314131
7.98832 6.81285 5.89714 -0.019390 0.074084 -0.068733
8.01118 7.01069 13.75801 0.010322 0.002677 -0.024512
6.31671 7.20436 2.52549 0.007992 -0.000441 -0.031804
6.25662 8.12866 9.63391 -0.011218 0.112290 -0.057133
8.60621 9.23844 6.60336 0.005476 -0.078494 -0.065254
8.60706 9.53961 13.91474 0.006781 -0.016597 -0.012230
9.53717 8.16664 4.29089 0.095538 -0.003880 -0.076146
9.06503 8.10797 11.39279 -0.930912 0.201067 1.961145
7.01990 8.89665 4.49628 -0.083249 0.053053 -0.079249
6.69419 8.85664 12.17167 0.000090 -0.002404 -0.001184
7.50172 6.09504 8.43550 0.003152 -0.018176 -0.030303
6.54928 5.58780 15.58623 0.016283 -0.013609 -0.004847
5.00684 6.67406 7.83667 -0.033752 0.013859 -0.084441
3.89216 6.02838 15.77843 -0.062268 -0.128251 -0.366802
5.47051 3.28817 16.41572 0.036637 0.023845 0.053870
5.29715 2.71114 13.76461 -0.003315 0.007533 -0.007742
8.12045 7.63862 16.38964 0.003116 0.018662 0.010370
1.17754 3.56657 15.73606 0.019159 0.004965 0.005393
1.53272 6.33886 14.55729 -0.022283 0.001091 -0.021044
7.39302 4.23611 17.82509 0.129579 0.001364 0.033737
5.10252 5.55725 17.94256 0.311271 -0.217620 0.291537
0.94317 1.12583 2.52410 -0.000798 -0.005041 0.005993
1.88421 2.93589 1.71068 0.006933 -0.012349 0.020085
0.87289 5.99837 2.57787 -0.000402 -0.007911 0.011442
1.98471 7.71363 1.67129 0.001190 -0.009803 0.034831
5.71013 0.85173 2.54231 0.001196 -0.014254 -0.011753
6.65283 2.60701 1.68821 0.001953 -0.006657 0.025697
5.71277 5.72099 2.54868 0.005538 -0.006522 0.008854
6.70632 7.45709 1.67235 0.007870 -0.012100 0.031382
5.97446 2.27080 13.20233 -0.019265 0.025676 0.019918
0.79043 0.17776 14.48618 -0.029552 -0.010329 -0.008537
7.51122 8.39216 16.30560 0.031223 -0.002384 0.020579
1.42243 2.61708 15.75966 0.001686 0.018657 -0.000545
1.02916 6.02658 15.33618 -0.009538 0.011307 -0.027565
8.08555 4.90482 17.96293 0.009472 -0.057033 -0.006725
5.37861 5.43625 18.87578 -0.087887 0.029168 -0.399366
3.62071 6.63924 16.47291 -0.061262 0.106300 0.107578
-----------------------------------------------------------------------------------
total drift: -0.010257 -0.014007 0.031733
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5875044512 eV
energy without entropy= -846.7366315121 energy(sigma->0) = -846.63721347
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.985 0.502 2.116
4 0.627 0.982 0.504 2.113
5 0.623 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.990 0.505 2.126
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.629 1.003 0.531 2.162
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.935 0.459 2.011
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.427 1.911
29 0.622 0.949 0.467 2.038
30 0.626 0.976 0.495 2.097
31 0.621 0.949 0.468 2.038
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 1.236 2.975 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.996 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.992 0.007 4.238
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 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.951 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 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.953 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.242 2.973 0.007 4.223
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 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.005 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.967 0.006 4.214
93 1.230 3.008 0.005 4.243
94 1.241 2.976 0.010 4.226
95 1.229 3.003 0.005 4.236
96 1.247 2.977 0.011 4.234
97 1.244 2.954 0.011 4.208
98 1.247 2.955 0.011 4.213
99 1.245 2.958 0.010 4.213
100 1.245 2.953 0.011 4.209
101 1.248 2.937 0.011 4.196
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.152 0.005 0.000 0.158
117 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.15 239.30 16.11 363.56
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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): 1083.819
User time (sec): 875.563
System time (sec): 208.256
Elapsed time (sec): 1084.395
Maximum memory used (kb): 951780.
Average memory used (kb): N/A
Minor page faults: 326036
Major page faults: 0
Voluntary context switches: 24945