iterations/neb0_image09_iter69_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 21:57:34
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 0.609- 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 1.66 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- 57 1.61 51 1.61 59 1.63 55 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 1.58 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 0.659 0.654- 92 1.64 97 1.64 82 1.67 62 1.69
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 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.390 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 1.63 96 1.65 76 1.68
31 0.626 0.484 0.722- 95 1.64 101 1.65 100 1.65 92 1.65
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 0.306 0.189 0.553- 3 1.64 7 1.66
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 0.233 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 0.371 0.688 0.559- 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 0.870 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 0.933 0.546 0.677- 29 1.68 24 1.69
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 0.780 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 1.58 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.438 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 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.663- 30 1.63 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 0.720 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 0.574 0.666- 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 0.562 0.337 0.701- 30 1.61 31 1.64
96 0.543 0.279 0.588- 110 0.98 30 1.65
97 0.834 0.785 0.700- 112 0.97 24 1.64
98 0.121 0.367 0.672- 113 0.98 29 1.62
99 0.157 0.650 0.621- 114 0.98 10 1.64
100 0.759 0.435 0.761- 115 0.97 31 1.65
101 0.524 0.569 0.766- 116 0.97 31 1.65
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 0.234 0.564- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.772 0.862 0.696- 97 0.97
113 0.146 0.269 0.673- 98 0.98
114 0.105 0.619 0.654- 99 0.98
115 0.831 0.503 0.767- 100 0.97
116 0.552 0.558 0.806- 101 0.97
117 0.371 0.680 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
0.303509280 0.089951510 0.609463730
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340598400 0.351067560 0.537199650
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.315534730 0.598818830 0.613525610
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338776600 0.842187460 0.538521370
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811398920 0.123346080 0.617213320
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831561040 0.354229590 0.536256930
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814684940 0.658825840 0.653689420
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834125970 0.856878680 0.545396620
0.964155660 0.389813850 0.650571080
0.543020010 0.219352300 0.653661590
0.625894040 0.483935090 0.722358640
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306148770 0.189065350 0.552860150
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352597560 0.442692310 0.595309490
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191325430 0.406086610 0.514572640
0.260968990 0.073721060 0.356579720
0.150251910 0.075192010 0.636833990
0.007642540 0.148162020 0.336411780
0.895671750 0.232653100 0.657956480
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.370944850 0.688155860 0.559213200
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372075300 0.944022850 0.591912000
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180030230 0.869664650 0.520004120
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933110640 0.546335180 0.677325820
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780288490 0.201128740 0.556262770
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914275010 0.430902790 0.586346450
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699678320 0.437560960 0.514736880
0.752439570 0.100971920 0.360115750
0.666806660 0.099681740 0.652421540
0.501895550 0.189427200 0.338209490
0.393311920 0.149260840 0.663412610
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822023920 0.719808490 0.587248690
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.882942720 0.979116840 0.594037000
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686905840 0.908978640 0.519506530
0.769855280 0.625497020 0.360065400
0.672439930 0.573595670 0.665588840
0.513820880 0.684917630 0.334504850
0.399309480 0.619086540 0.672999940
0.562398260 0.337291060 0.700933020
0.543010900 0.278520130 0.587596640
0.834091570 0.784500700 0.699732030
0.121040540 0.366562800 0.671648000
0.156738040 0.650393210 0.621086560
0.759321070 0.435102640 0.760970530
0.524129120 0.568996830 0.766134020
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
0.612768230 0.233569900 0.563632270
0.080711470 0.018205150 0.618335160
0.771548790 0.861820740 0.696361920
0.146154290 0.269178990 0.672722240
0.105098350 0.618819480 0.654434330
0.830687610 0.503341290 0.766806300
0.552347470 0.557897770 0.805667130
0.371295150 0.680118300 0.702940480
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
0.30350928 0.08995151 0.60946373
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34059840 0.35106756 0.53719965
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31553473 0.59881883 0.61352561
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33877660 0.84218746 0.53852137
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81139892 0.12334608 0.61721332
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83156104 0.35422959 0.53625693
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81468494 0.65882584 0.65368942
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83412597 0.85687868 0.54539662
0.96415566 0.38981385 0.65057108
0.54302001 0.21935230 0.65366159
0.62589404 0.48393509 0.72235864
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30614877 0.18906535 0.55286015
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35259756 0.44269231 0.59530949
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19132543 0.40608661 0.51457264
0.26096899 0.07372106 0.35657972
0.15025191 0.07519201 0.63683399
0.00764254 0.14816202 0.33641178
0.89567175 0.23265310 0.65795648
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37094485 0.68815586 0.55921320
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37207530 0.94402285 0.59191200
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18003023 0.86966465 0.52000412
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93311064 0.54633518 0.67732582
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78028849 0.20112874 0.55626277
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91427501 0.43090279 0.58634645
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69967832 0.43756096 0.51473688
0.75243957 0.10097192 0.36011575
0.66680666 0.09968174 0.65242154
0.50189555 0.18942720 0.33820949
0.39331192 0.14926084 0.66341261
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82202392 0.71980849 0.58724869
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88294272 0.97911684 0.59403700
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68690584 0.90897864 0.51950653
0.76985528 0.62549702 0.36006540
0.67243993 0.57359567 0.66558884
0.51382088 0.68491763 0.33450485
0.39930948 0.61908654 0.67299994
0.56239826 0.33729106 0.70093302
0.54301090 0.27852013 0.58759664
0.83409157 0.78450070 0.69973203
0.12104054 0.36656280 0.67164800
0.15673804 0.65039321 0.62108656
0.75932107 0.43510264 0.76097053
0.52412912 0.56899683 0.76613402
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
0.61276823 0.23356990 0.56363227
0.08071147 0.01820515 0.61833516
0.77154879 0.86182074 0.69636192
0.14615429 0.26917899 0.67272224
0.10509835 0.61881948 0.65443433
0.83068761 0.50334129 0.76680630
0.55234747 0.55789777 0.80566713
0.37129515 0.68011830 0.70294048
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95749155 0.87651630 14.27832124
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31889980 3.42091465 12.58534150
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07467138 5.83508230 14.37348166
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30114760 8.20654411 12.61630633
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90653072 1.20192367 14.45987615
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10299687 3.45172648 12.56325575
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93855075 6.41980981 15.31442655
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12799037 8.34970006 12.77737749
9.39504128 3.79847089 15.24137108
5.29136074 2.13743900 15.31377456
6.09891181 4.71561838 16.92318706
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98321158 1.84231327 12.95223068
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43582346 4.31373553 13.94672023
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86433621 3.95703788 12.05524315
2.54296535 0.71836160 8.35383557
1.46410269 0.73269501 14.91954293
0.07447136 1.44373813 7.88134753
8.72771215 2.26704626 15.41439387
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.61460532 6.70561091 13.10106790
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62562079 9.19886074 13.86712492
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75427217 8.47429064 12.18249012
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09252867 5.32366482 15.86817257
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60338074 1.95986280 13.03194617
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90898827 4.19885467 13.73673700
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81788945 4.26373401 12.05909091
7.33201195 0.98390270 8.43667655
6.49757747 0.97133077 15.28472306
4.89063085 1.84583925 7.92346370
3.83255721 1.45444539 15.54221834
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01006412 7.01404427 13.75787439
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60367641 9.54082781 13.91690874
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69343031 8.85737874 12.17083274
7.50171620 6.09504312 8.43549697
6.55246986 5.58929976 15.59320236
5.00683508 6.67405656 7.83667258
3.89099935 6.03257735 15.76682723
5.48018861 3.28667202 16.42123449
5.29127197 2.71398927 13.76602605
8.12765517 7.64442586 16.39309808
1.17945775 3.57190522 15.73515442
1.52730562 6.33763956 14.55061718
7.39906749 4.23977936 17.82777407
5.10728187 5.54448719 17.94874266
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
5.97100972 2.27597985 13.20459646
0.78647839 0.17739681 14.48615826
7.51821831 8.39785707 16.31414423
1.42417417 2.62296622 15.76032137
1.02411195 6.02997504 15.33187806
8.09448589 4.90471860 17.96449262
5.38225050 5.43633440 18.87491171
3.61801876 6.62729035 16.46826462
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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 1346
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.4224013E+04 (-0.2387683E+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 = 46149.16040809
-Hartree energ DENC = -76254.49707251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92766644
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00826970
eigenvalues EBANDS = -1943.64581198
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.01337614 eV
energy without entropy = 4224.00510644 energy(sigma->0) = 4224.01061957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4654411E+04 (-0.4555854E+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 = 46149.16040809
-Hartree energ DENC = -76254.49707251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92766644
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02003629
eigenvalues EBANDS = -6598.06864393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.39768922 eV
energy without entropy = -430.41772552 energy(sigma->0) = -430.40436799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126323E+03 (-0.5104687E+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 = 46149.16040809
-Hartree energ DENC = -76254.49707251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92766644
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18767005
eigenvalues EBANDS = -7110.86862320
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.03003473 eV
energy without entropy = -943.21770478 energy(sigma->0) = -943.09259141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222352E+02 (-0.1217849E+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 = 46149.16040809
-Hartree energ DENC = -76254.49707251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92766644
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19156722
eigenvalues EBANDS = -7123.09604281
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.25355716 eV
energy without entropy = -955.44512439 energy(sigma->0) = -955.31741291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4024367E+00 (-0.4019033E+00)
number of electron 560.0000402 magnetization
augmentation part 51.8816341 magnetization
Broyden mixing:
rms(total) = 0.81252E+01 rms(broyden)= 0.81196E+01
rms(prec ) = 0.84377E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -76254.49707251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92766644
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19138471
eigenvalues EBANDS = -7123.49829695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.65599382 eV
energy without entropy = -955.84737853 energy(sigma->0) = -955.71978872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080177E+03 (-0.4716676E+02)
number of electron 560.0000338 magnetization
augmentation part 42.2413597 magnetization
Broyden mixing:
rms(total) = 0.37625E+01 rms(broyden)= 0.37602E+01
rms(prec ) = 0.37960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -77578.02550787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79004820
PAW double counting = 45906.56786232 -45509.93571829
entropy T*S EENTRO = 0.06475796
eigenvalues EBANDS = -5751.97735877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.63833738 eV
energy without entropy = -847.70309534 energy(sigma->0) = -847.65992337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5532482E+00 (-0.1466135E+01)
number of electron 560.0000336 magnetization
augmentation part 41.5597720 magnetization
Broyden mixing:
rms(total) = 0.14747E+01 rms(broyden)= 0.14745E+01
rms(prec ) = 0.15050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
1.2831 1.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -77797.51896110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.93772566
PAW double counting = 65536.50349717 -65139.55145113
entropy T*S EENTRO = 0.10623914
eigenvalues EBANDS = -5543.43971796
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08508915 eV
energy without entropy = -847.19132829 energy(sigma->0) = -847.12050219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.3466700E+00 (-0.1658681E+00)
number of electron 560.0000339 magnetization
augmentation part 41.7746540 magnetization
Broyden mixing:
rms(total) = 0.60672E+00 rms(broyden)= 0.60664E+00
rms(prec ) = 0.62531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
1.0721 1.0721 2.3653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -77912.74385329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.97316067
PAW double counting = 75819.28939648 -75422.37172925
entropy T*S EENTRO = 0.05217040
eigenvalues EBANDS = -5431.81514323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73841915 eV
energy without entropy = -846.79058955 energy(sigma->0) = -846.75580928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.9452195E-01 (-0.6697030E-01)
number of electron 560.0000339 magnetization
augmentation part 41.7039096 magnetization
Broyden mixing:
rms(total) = 0.13891E+00 rms(broyden)= 0.13871E+00
rms(prec ) = 0.15367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
2.4622 1.1361 1.1361 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -78032.94905527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.25351109
PAW double counting = 83029.22982269 -82632.87357057
entropy T*S EENTRO = 0.07827026
eigenvalues EBANDS = -5316.26045447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64389721 eV
energy without entropy = -846.72216746 energy(sigma->0) = -846.66998729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.1351729E-01 (-0.1784589E-01)
number of electron 560.0000339 magnetization
augmentation part 41.6710074 magnetization
Broyden mixing:
rms(total) = 0.14960E+00 rms(broyden)= 0.14895E+00
rms(prec ) = 0.17329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2298
2.4794 1.2906 1.0441 0.9091 0.4257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -78060.88388825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14582612
PAW double counting = 83187.22998075 -82790.87634935
entropy T*S EENTRO = 0.11818988
eigenvalues EBANDS = -5289.24171814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63037991 eV
energy without entropy = -846.74856979 energy(sigma->0) = -846.66977654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.2713956E-01 (-0.8740434E-02)
number of electron 560.0000338 magnetization
augmentation part 41.6655628 magnetization
Broyden mixing:
rms(total) = 0.11102E+00 rms(broyden)= 0.11023E+00
rms(prec ) = 0.12407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
2.5324 1.2253 1.0953 0.8763 0.8763 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -78069.38726849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28017591
PAW double counting = 83082.98649972 -82686.60119409
entropy T*S EENTRO = 0.13315791
eigenvalues EBANDS = -5280.89219039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60324035 eV
energy without entropy = -846.73639826 energy(sigma->0) = -846.64762632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) :-0.1528011E-02 (-0.8359932E-02)
number of electron 560.0000339 magnetization
augmentation part 41.6718414 magnetization
Broyden mixing:
rms(total) = 0.77270E-01 rms(broyden)= 0.76794E-01
rms(prec ) = 0.98887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1560
2.5449 1.7629 1.0101 1.0101 1.0076 0.4246 0.3321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -78079.77810196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39659711
PAW double counting = 83073.06774382 -82676.64857482
entropy T*S EENTRO = 0.13140935
eigenvalues EBANDS = -5270.65142094
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60476836 eV
energy without entropy = -846.73617771 energy(sigma->0) = -846.64857148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.1053528E-01 (-0.1331311E-01)
number of electron 560.0000337 magnetization
augmentation part 41.6733370 magnetization
Broyden mixing:
rms(total) = 0.93303E-01 rms(broyden)= 0.92614E-01
rms(prec ) = 0.11329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0397
2.5684 1.5063 1.0790 1.0790 1.0629 0.3943 0.3943 0.2329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -78092.16029210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54096586
PAW double counting = 82771.52563069 -82375.04128442
entropy T*S EENTRO = 0.14017698
eigenvalues EBANDS = -5258.47700918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59423308 eV
energy without entropy = -846.73441006 energy(sigma->0) = -846.64095874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) : 0.9161944E-02 (-0.4858151E-02)
number of electron 560.0000338 magnetization
augmentation part 41.6706139 magnetization
Broyden mixing:
rms(total) = 0.36450E-01 rms(broyden)= 0.35726E-01
rms(prec ) = 0.50382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0923
2.4975 2.2918 0.9780 0.9780 1.0217 1.0217 0.4028 0.4028 0.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -78097.12981053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58166923
PAW double counting = 82793.96633766 -82397.47947278
entropy T*S EENTRO = 0.14207752
eigenvalues EBANDS = -5253.54345133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58507114 eV
energy without entropy = -846.72714866 energy(sigma->0) = -846.63243031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.5160733E-04 (-0.3546620E-02)
number of electron 560.0000337 magnetization
augmentation part 41.6696615 magnetization
Broyden mixing:
rms(total) = 0.52681E-01 rms(broyden)= 0.52322E-01
rms(prec ) = 0.70178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0888
2.5087 2.5087 1.0163 1.0163 1.0470 1.0470 0.5599 0.5599 0.4040 0.2202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -78112.99720139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69626053
PAW double counting = 82539.23453631 -82142.69415163
entropy T*S EENTRO = 0.14689481
eigenvalues EBANDS = -5237.84904046
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58512275 eV
energy without entropy = -846.73201755 energy(sigma->0) = -846.63408768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3614334E-02 (-0.9961838E-03)
number of electron 560.0000337 magnetization
augmentation part 41.6659361 magnetization
Broyden mixing:
rms(total) = 0.28338E-01 rms(broyden)= 0.28237E-01
rms(prec ) = 0.37932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0843
2.5746 2.4635 1.1963 1.1963 1.0462 1.0462 0.6997 0.5211 0.5211 0.4406
0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -78122.95706603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75731612
PAW double counting = 82474.61861601 -82078.05917239
entropy T*S EENTRO = 0.14715707
eigenvalues EBANDS = -5227.96593827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58150841 eV
energy without entropy = -846.72866549 energy(sigma->0) = -846.63056077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.5835725E-03 (-0.4723932E-03)
number of electron 560.0000338 magnetization
augmentation part 41.6681941 magnetization
Broyden mixing:
rms(total) = 0.15087E-01 rms(broyden)= 0.14870E-01
rms(prec ) = 0.20588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0729
2.6983 2.4745 1.2188 1.2188 1.0757 1.0757 0.6672 0.6672 0.5732 0.5732
0.4105 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -78130.97866668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77256594
PAW double counting = 82478.70121868 -82082.12877758
entropy T*S EENTRO = 0.14781899
eigenvalues EBANDS = -5219.97383041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58209199 eV
energy without entropy = -846.72991097 energy(sigma->0) = -846.63136498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1605676E-02 (-0.1981874E-03)
number of electron 560.0000338 magnetization
augmentation part 41.6690804 magnetization
Broyden mixing:
rms(total) = 0.86987E-02 rms(broyden)= 0.86530E-02
rms(prec ) = 0.13551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1390
3.2071 2.5629 1.3986 1.3986 1.1557 1.1557 0.8102 0.8102 0.6420 0.5153
0.5153 0.4132 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -78137.98223505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79339742
PAW double counting = 82475.27260318 -82078.69242089
entropy T*S EENTRO = 0.14960450
eigenvalues EBANDS = -5213.00222589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58369766 eV
energy without entropy = -846.73330216 energy(sigma->0) = -846.63356583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.3892455E-02 (-0.2518210E-03)
number of electron 560.0000338 magnetization
augmentation part 41.6685118 magnetization
Broyden mixing:
rms(total) = 0.14119E-01 rms(broyden)= 0.14060E-01
rms(prec ) = 0.19031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
3.6292 2.5683 1.7016 1.2796 1.2796 1.0615 0.8109 0.8109 0.7079 0.7079
0.4775 0.4775 0.4056 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -78148.14196161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83186309
PAW double counting = 82458.77741923 -82062.18940097
entropy T*S EENTRO = 0.15102964
eigenvalues EBANDS = -5202.89411858
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58759012 eV
energy without entropy = -846.73861976 energy(sigma->0) = -846.63793333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1959251E-02 (-0.1511120E-03)
number of electron 560.0000338 magnetization
augmentation part 41.6681792 magnetization
Broyden mixing:
rms(total) = 0.62798E-02 rms(broyden)= 0.62180E-02
rms(prec ) = 0.78756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1601
3.8718 2.5907 2.0747 1.0568 1.0568 1.0927 1.0927 1.0545 0.7049 0.7049
0.5035 0.5035 0.4593 0.4127 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -78152.31328067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83864488
PAW double counting = 82484.52392989 -82087.93801687
entropy T*S EENTRO = 0.15078070
eigenvalues EBANDS = -5198.72918637
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58954937 eV
energy without entropy = -846.74033006 energy(sigma->0) = -846.63980960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1735639E-02 (-0.4736358E-04)
number of electron 560.0000338 magnetization
augmentation part 41.6678576 magnetization
Broyden mixing:
rms(total) = 0.43981E-02 rms(broyden)= 0.43679E-02
rms(prec ) = 0.56531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1949
4.2385 2.6194 2.0879 1.3158 1.3158 1.0480 1.0480 1.0524 0.7213 0.7213
0.8047 0.5064 0.5064 0.5008 0.4098 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -78155.26344551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84450219
PAW double counting = 82505.19126944 -82108.60856019
entropy T*S EENTRO = 0.15089085
eigenvalues EBANDS = -5195.78352086
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59128501 eV
energy without entropy = -846.74217586 energy(sigma->0) = -846.64158196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1747296E-02 (-0.2193046E-04)
number of electron 560.0000338 magnetization
augmentation part 41.6669955 magnetization
Broyden mixing:
rms(total) = 0.35299E-02 rms(broyden)= 0.35246E-02
rms(prec ) = 0.44983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
5.4338 2.6373 2.3548 1.3926 1.2773 1.2773 0.9623 0.9623 0.9377 0.9377
0.7014 0.7014 0.5031 0.5031 0.4848 0.4104 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -78157.86786027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85163461
PAW double counting = 82515.43743162 -82118.85823282
entropy T*S EENTRO = 0.15114568
eigenvalues EBANDS = -5193.18473020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59303230 eV
energy without entropy = -846.74417798 energy(sigma->0) = -846.64341419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.1132458E-02 (-0.9219441E-05)
number of electron 560.0000338 magnetization
augmentation part 41.6671338 magnetization
Broyden mixing:
rms(total) = 0.18934E-02 rms(broyden)= 0.18787E-02
rms(prec ) = 0.23701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
6.3037 2.7803 2.5381 1.5219 1.3241 1.3241 1.0617 0.9467 0.9467 0.8783
0.8783 0.7282 0.7282 0.2220 0.5041 0.5041 0.4105 0.4852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -78159.88885332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85296411
PAW double counting = 82523.62777275 -82127.04944408
entropy T*S EENTRO = 0.15117315
eigenvalues EBANDS = -5191.16535645
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59416476 eV
energy without entropy = -846.74533791 energy(sigma->0) = -846.64455581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.4799169E-03 (-0.6181780E-05)
number of electron 560.0000338 magnetization
augmentation part 41.6671637 magnetization
Broyden mixing:
rms(total) = 0.13195E-02 rms(broyden)= 0.13128E-02
rms(prec ) = 0.16781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3786
6.9131 2.8530 2.5577 1.9875 1.2317 1.2317 1.0687 1.0687 0.8882 0.8882
1.0151 0.9188 0.7238 0.7238 0.2220 0.5034 0.5034 0.4105 0.4835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -78160.37815128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85121829
PAW double counting = 82526.34320676 -82129.76592156
entropy T*S EENTRO = 0.15098144
eigenvalues EBANDS = -5190.67355740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59464468 eV
energy without entropy = -846.74562612 energy(sigma->0) = -846.64497182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2694619E-03 (-0.2234822E-05)
number of electron 560.0000338 magnetization
augmentation part 41.6672609 magnetization
Broyden mixing:
rms(total) = 0.62892E-03 rms(broyden)= 0.62340E-03
rms(prec ) = 0.77826E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
7.2906 3.0504 2.5137 1.8351 1.6508 1.2531 1.0963 1.0963 1.0386 0.7312
0.7312 0.9199 0.9199 0.8385 0.8385 0.2220 0.5031 0.5031 0.4105 0.4832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -78160.65070952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85039571
PAW double counting = 82523.83783475 -82127.26021268
entropy T*S EENTRO = 0.15099416
eigenvalues EBANDS = -5190.40079563
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59491414 eV
energy without entropy = -846.74590830 energy(sigma->0) = -846.64524553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.9867679E-04 (-0.7328489E-06)
number of electron 560.0000338 magnetization
augmentation part 41.6672845 magnetization
Broyden mixing:
rms(total) = 0.48421E-03 rms(broyden)= 0.48381E-03
rms(prec ) = 0.59541E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4262
7.3888 3.2727 2.5304 2.0722 2.0722 1.2360 1.2360 1.0857 1.0857 0.9716
0.9716 0.7265 0.7265 0.8202 0.8202 0.8109 0.2220 0.5032 0.5032 0.4105
0.4832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -78160.67871883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84996349
PAW double counting = 82523.43384972 -82126.85627691
entropy T*S EENTRO = 0.15090923
eigenvalues EBANDS = -5190.37231860
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59501282 eV
energy without entropy = -846.74592205 energy(sigma->0) = -846.64531589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.7135994E-04 (-0.6031236E-06)
number of electron 560.0000338 magnetization
augmentation part 41.6672376 magnetization
Broyden mixing:
rms(total) = 0.24522E-03 rms(broyden)= 0.24473E-03
rms(prec ) = 0.33874E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
7.7951 3.8516 2.5812 2.2348 2.2348 1.2787 1.2787 1.0501 1.0501 1.0709
1.0709 0.8757 0.8757 0.8248 0.8248 0.7260 0.7260 0.2220 0.5032 0.5032
0.4105 0.4832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -78160.69048820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85049098
PAW double counting = 82522.73420806 -82126.15659613
entropy T*S EENTRO = 0.15085963
eigenvalues EBANDS = -5190.36113759
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59508418 eV
energy without entropy = -846.74594380 energy(sigma->0) = -846.64537072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2621990E-04 (-0.3491326E-06)
number of electron 560.0000338 magnetization
augmentation part 41.6672374 magnetization
Broyden mixing:
rms(total) = 0.23940E-03 rms(broyden)= 0.23867E-03
rms(prec ) = 0.26761E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
7.8457 4.0149 2.5643 2.5643 2.1236 1.2902 1.2902 1.1760 1.1760 1.0454
1.0454 0.9087 0.9087 0.7248 0.7248 0.7984 0.7984 0.7257 0.2220 0.5032
0.5032 0.4832 0.4105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -78160.71059304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85058009
PAW double counting = 82522.37165427 -82125.79395381
entropy T*S EENTRO = 0.15082883
eigenvalues EBANDS = -5190.34120581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59511040 eV
energy without entropy = -846.74593922 energy(sigma->0) = -846.64538667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5299909E-05 (-0.1189484E-06)
number of electron 560.0000338 magnetization
augmentation part 41.6672374 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46149.16040809
-Hartree energ DENC = -78160.70234458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85045943
PAW double counting = 82522.00088042 -82125.42309870
entropy T*S EENTRO = 0.15081240
eigenvalues EBANDS = -5190.34940374
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59511570 eV
energy without entropy = -846.74592810 energy(sigma->0) = -846.64538650
--------------------------------------------------------------------------------------------------------
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 -90.0917 2 -90.1100 3 -90.1437 4 -89.9225 5 -89.9654
6 -90.1065 7 -90.2703 8 -90.0487 9 -90.0655 10 -89.6173
11 -89.9220 12 -90.2159 13 -90.1042 14 -90.0091 15 -90.2150
16 -90.0713 17 -90.9443 18 -89.9263 19 -90.1858 20 -90.0758
21 -90.2493 22 -90.0102 23 -89.9994 24 -90.5384 25 -89.9272
26 -90.3265 27 -90.0872 28 -91.0692 29 -90.6430 30 -90.3939
31 -90.1255 32 -75.4767 33 -76.0773 34 -75.9858 35 -76.0201
36 -76.4711 37 -75.9468 38 -75.9808 39 -75.6531 40 -75.9883
41 -76.1320 42 -76.0095 43 -75.7457 44 -75.9709 45 -76.2485
46 -75.9464 47 -76.4787 48 -75.4596 49 -75.9370 50 -75.9407
51 -75.8424 52 -76.4579 53 -76.0673 54 -75.9974 55 -76.1079
56 -75.9958 57 -76.0863 58 -76.0056 59 -76.1540 60 -75.9418
61 -75.9133 62 -76.3314 63 -75.4657 64 -76.2511 65 -75.9483
66 -76.6946 67 -76.5043 68 -76.1989 69 -75.9501 70 -76.3848
71 -76.0088 72 -76.1877 73 -76.0021 74 -76.3389 75 -76.0108
76 -76.4809 77 -76.0608 78 -76.1855 79 -75.4641 80 -75.8750
81 -75.9304 82 -76.3726 83 -76.5092 84 -75.9839 85 -75.9792
86 -76.7104 87 -76.0189 88 -76.3193 89 -76.0149 90 -76.2318
91 -75.9482 92 -76.0187 93 -75.9600 94 -75.7415 95 -76.2512
96 -76.1918 97 -76.1448 98 -76.1390 99 -75.7379 100 -75.7914
101 -75.9555 102 -38.9565 103 -40.7020 104 -38.9698 105 -40.6809
106 -38.9389 107 -40.7295 108 -38.9573 109 -40.7356 110 -40.1796
111 -40.2306 112 -40.4054 113 -40.0018 114 -39.7559 115 -40.1170
116 -40.2736 117 -40.1406
E-fermi : -2.3070 XC(G=0): -6.1313 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1870 2.00000
2 -21.6808 2.00000
3 -21.6121 2.00000
4 -21.5211 2.00000
5 -21.4939 2.00000
6 -21.3736 2.00000
7 -21.3713 2.00000
8 -21.3478 2.00000
9 -21.3171 2.00000
10 -21.2781 2.00000
11 -21.2683 2.00000
12 -21.2511 2.00000
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56 -19.6649 2.00000
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100 -8.5676 2.00000
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104 -8.3485 2.00000
105 -8.2880 2.00000
106 -8.2277 2.00000
107 -8.1546 2.00000
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109 -8.0299 2.00000
110 -8.0195 2.00000
111 -8.0090 2.00000
112 -7.9889 2.00000
113 -7.8981 2.00000
114 -7.8807 2.00000
115 -7.8718 2.00000
116 -7.8295 2.00000
117 -7.8164 2.00000
118 -7.8003 2.00000
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120 -7.7160 2.00000
121 -7.6910 2.00000
122 -7.6446 2.00000
123 -7.6422 2.00000
124 -7.6031 2.00000
125 -7.5522 2.00000
126 -7.5286 2.00000
127 -7.5080 2.00000
128 -7.4759 2.00000
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130 -7.4358 2.00000
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135 -7.3301 2.00000
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146 -5.6628 2.00000
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148 -5.5809 2.00000
149 -5.4932 2.00000
150 -5.4604 2.00000
151 -5.4170 2.00000
152 -5.4027 2.00000
153 -5.3809 2.00000
154 -5.3464 2.00000
155 -5.3311 2.00000
156 -5.2834 2.00000
157 -5.2685 2.00000
158 -5.2666 2.00000
159 -5.2410 2.00000
160 -5.2116 2.00000
161 -5.1861 2.00000
162 -5.1512 2.00000
163 -5.1342 2.00000
164 -5.1219 2.00000
165 -5.1054 2.00000
166 -5.0814 2.00000
167 -5.0270 2.00000
168 -4.9908 2.00000
169 -4.9567 2.00000
170 -4.9268 2.00000
171 -4.9037 2.00000
172 -4.8834 2.00000
173 -4.8722 2.00000
174 -4.8309 2.00000
175 -4.8219 2.00000
176 -4.8047 2.00000
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180 -4.6951 2.00000
181 -4.6659 2.00000
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183 -4.6337 2.00000
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191 -4.4922 2.00000
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194 -4.4089 2.00000
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204 -4.1551 2.00000
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206 -4.1243 2.00000
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214 -3.9021 2.00000
215 -3.8803 2.00000
216 -3.8625 2.00000
217 -3.8357 2.00000
218 -3.8065 2.00000
219 -3.7786 2.00000
220 -3.7692 2.00000
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222 -3.7277 2.00000
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224 -3.6829 2.00000
225 -3.6563 2.00000
226 -3.6227 2.00000
227 -3.6096 2.00000
228 -3.5889 2.00000
229 -3.5823 2.00000
230 -3.5702 2.00000
231 -3.5580 2.00000
232 -3.5477 2.00000
233 -3.5360 2.00000
234 -3.4781 2.00000
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238 -3.4008 2.00000
239 -3.3739 2.00000
240 -3.3643 2.00000
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242 -3.3126 2.00000
243 -3.2949 2.00000
244 -3.2725 2.00000
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246 -3.2133 2.00000
247 -3.1878 2.00000
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249 -3.1535 2.00000
250 -3.1468 2.00000
251 -3.1210 2.00000
252 -3.1043 2.00000
253 -3.0799 2.00000
254 -3.0453 2.00000
255 -3.0188 2.00001
256 -3.0007 2.00001
257 -2.9936 2.00001
258 -2.9618 2.00004
259 -2.9587 2.00004
260 -2.9410 2.00007
261 -2.9305 2.00010
262 -2.9001 2.00023
263 -2.8814 2.00037
264 -2.8577 2.00069
265 -2.8489 2.00086
266 -2.8041 2.00247
267 -2.7522 2.00720
268 -2.7331 2.01024
269 -2.6920 2.02021
270 -2.6627 2.03052
271 -2.6566 2.03298
272 -2.6036 2.05678
273 -2.5532 2.07090
274 -2.5468 2.07071
275 -2.5061 2.04937
276 -2.4913 2.02989
277 -2.4581 1.95560
278 -2.4320 1.86224
279 -2.4054 1.73137
280 -2.3970 1.68303
281 2.7008 -0.00000
282 3.1086 0.00000
283 3.6541 0.00000
284 4.0519 0.00000
285 4.3639 0.00000
286 4.3824 0.00000
287 4.4700 0.00000
288 4.5818 0.00000
289 4.6647 0.00000
290 4.8630 0.00000
291 4.9952 0.00000
292 5.0752 0.00000
293 5.1028 0.00000
294 5.2592 0.00000
295 5.2961 0.00000
296 5.3509 0.00000
297 5.3972 0.00000
298 5.4541 0.00000
299 5.5122 0.00000
300 5.5595 0.00000
301 5.5778 0.00000
302 5.7414 0.00000
303 5.7866 0.00000
304 5.8271 0.00000
305 5.8875 0.00000
306 5.9607 0.00000
307 6.0297 0.00000
308 6.1305 0.00000
309 6.1520 0.00000
310 6.2368 0.00000
311 6.2420 0.00000
312 6.2779 0.00000
313 6.3337 0.00000
314 6.3789 0.00000
315 6.4294 0.00000
316 6.4396 0.00000
317 6.4753 0.00000
318 6.5010 0.00000
319 6.5506 0.00000
320 6.5713 0.00000
321 6.6186 0.00000
322 6.6280 0.00000
323 6.6412 0.00000
324 6.7101 0.00000
325 6.7301 0.00000
326 6.7845 0.00000
327 6.7951 0.00000
328 6.8220 0.00000
329 6.8580 0.00000
330 6.8971 0.00000
331 6.9269 0.00000
332 6.9454 0.00000
333 6.9576 0.00000
334 7.0080 0.00000
335 7.0226 0.00000
336 7.0738 0.00000
337 7.1055 0.00000
338 7.1228 0.00000
339 7.1324 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1677 2.00000
2 -21.7109 2.00000
3 -21.5843 2.00000
4 -21.5273 2.00000
5 -21.4588 2.00000
6 -21.4429 2.00000
7 -21.4032 2.00000
8 -21.3373 2.00000
9 -21.2758 2.00000
10 -21.2591 2.00000
11 -21.2337 2.00000
12 -21.1890 2.00000
13 -21.1521 2.00000
14 -21.1380 2.00000
15 -21.1216 2.00000
16 -21.0831 2.00000
17 -21.0253 2.00000
18 -20.9756 2.00000
19 -20.7897 2.00000
20 -20.7727 2.00000
21 -20.7393 2.00000
22 -20.7120 2.00000
23 -20.6599 2.00000
24 -20.6186 2.00000
25 -20.4949 2.00000
26 -20.4776 2.00000
27 -20.4442 2.00000
28 -20.4251 2.00000
29 -20.4122 2.00000
30 -20.3683 2.00000
31 -20.2668 2.00000
32 -20.2309 2.00000
33 -20.1762 2.00000
34 -20.1726 2.00000
35 -20.1532 2.00000
36 -20.1464 2.00000
37 -20.1167 2.00000
38 -20.0570 2.00000
39 -20.0298 2.00000
40 -20.0140 2.00000
41 -19.9694 2.00000
42 -19.9354 2.00000
43 -19.9053 2.00000
44 -19.8855 2.00000
45 -19.8715 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57543.26767 57681.92477-69076.22107 30.67233 288.77380 -221.26417
Hartree 67676.33409 67413.86627-56929.53122 37.06219 280.07091 -105.57124
E(xc) -2611.29641 -2609.21767 -2610.98251 0.89878 -0.07988 -0.50637
Local ************************118113.89208 -42.70318 -569.95483 286.61624
n-local -802.12581 -794.42475 -778.24167 -8.72482 -1.15095 -2.13102
augment 337.17184 330.73135 328.80749 -0.50435 0.23830 2.70928
Kinetic 10563.46734 10460.07144 10427.45949 -10.25069 2.57039 40.99032
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3503436 -24.9224543 -41.2202142 6.4502605 0.4677522 0.8430392
in kB -11.0559566 -17.9501892 -29.6885145 4.6457462 0.3368946 0.6071919
external PRESSURE = -19.5648868 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.120E+02 0.113E+03 -.338E+03 0.167E+01 -.128E+03 0.319E+03 0.104E+02 0.150E+02 0.189E+02 -.152E-03 -.169E-03 -.717E-03
-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 0.115E-03 -.578E-03 0.107E-02
-.775E+02 -.454E+02 0.116E+03 0.956E+02 0.568E+02 -.129E+03 -.180E+02 -.114E+02 0.135E+02 -.412E-03 -.443E-04 -.932E-03
-.326E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.165E-03 0.691E-04 0.476E-03
-.626E+02 -.105E+03 -.482E+03 0.708E+02 0.130E+03 0.476E+03 -.819E+01 -.243E+02 0.535E+01 -.610E-03 -.453E-03 -.397E-03
-.761E-01 0.700E+02 0.696E+03 0.496E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.582E-03 -.351E-03 0.791E-03
0.876E+01 0.616E+02 -.125E+03 -.130E+02 -.773E+02 0.111E+03 0.535E+01 0.154E+02 0.123E+02 -.826E-03 -.235E-03 -.793E-03
0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.512E+01 -.198E-03 -.179E-03 0.143E-02
-.224E+01 -.147E+03 -.322E+03 -.494E+01 0.168E+03 0.336E+03 0.716E+01 -.211E+02 -.139E+02 0.776E-04 -.738E-04 -.114E-02
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.853E-03 -.673E-04 -.260E-03
0.229E+02 0.222E+03 -.891E+03 -.293E+02 -.246E+03 0.906E+03 0.637E+01 0.240E+02 -.147E+02 0.247E-03 0.181E-03 -.154E-03
-.146E+02 -.618E+02 0.290E+03 0.180E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 -.473E-05 -.377E-04 -.341E-03
0.810E+02 0.119E+03 -.991E+03 -.937E+02 -.122E+03 0.102E+04 0.127E+02 0.267E+01 -.287E+02 0.274E-03 0.154E-03 0.425E-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 -.173E-03 -.157E-03 0.191E-02
0.444E+02 -.573E+02 -.112E+03 -.556E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 0.131E-03 0.964E-04 -.135E-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 -.733E-04 0.222E-03 0.821E-03
0.117E+02 0.379E+01 -.492E+03 -.130E+02 -.184E+02 0.481E+03 0.130E+01 0.146E+02 0.106E+02 -.476E-03 0.171E-03 -.714E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 0.600E-04 0.984E-03 0.136E-02
-.606E+02 -.363E+02 0.809E+02 0.756E+02 0.483E+02 -.939E+02 -.151E+02 -.119E+02 0.129E+02 -.420E-03 0.125E-03 -.969E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.156E-03 -.332E-04 0.105E-04
-.107E+03 0.606E+02 -.644E+03 0.125E+03 -.685E+02 0.651E+03 -.185E+02 0.789E+01 -.769E+01 -.521E-03 0.344E-03 -.562E-03
0.443E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.616E-03 0.424E-03 0.604E-03
0.484E+02 0.640E+02 -.180E+03 -.623E+02 -.772E+02 0.165E+03 0.130E+02 0.135E+02 0.174E+02 -.681E-03 0.232E-03 -.956E-03
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.223E-03 0.164E-03 0.101E-02
0.275E+02 0.170E+02 -.389E+03 -.377E+02 -.105E+02 0.402E+03 0.102E+02 -.657E+01 -.122E+02 -.488E-04 0.189E-03 -.105E-02
-.358E+02 0.230E+02 0.127E+03 0.455E+02 -.304E+02 -.113E+03 -.969E+01 0.738E+01 -.145E+02 -.667E-03 0.839E-07 -.291E-03
0.883E+02 -.114E+03 -.652E+03 -.108E+03 0.114E+03 0.632E+03 0.195E+02 -.319E+00 0.194E+02 0.697E-03 -.329E-03 0.103E-04
-.235E+02 -.525E+02 0.302E+03 0.291E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.121E-03 0.166E-03 -.254E-03
0.203E+02 -.123E+03 -.861E+03 0.779E+01 0.102E+03 0.860E+03 -.280E+02 0.212E+02 0.164E+00 0.425E-04 0.976E-05 0.557E-03
0.852E+02 0.916E+02 -.918E+03 -.941E+02 -.952E+02 0.933E+03 0.896E+01 0.357E+01 -.141E+02 0.294E-03 -.598E-03 0.693E-03
0.138E+02 -.233E+02 -.509E+03 -.346E+02 0.496E+02 0.502E+03 0.208E+02 -.264E+02 0.683E+01 0.832E-03 -.589E-03 -.559E-03
-.779E+02 -.169E+03 -.945E+03 0.107E+03 0.163E+03 0.970E+03 -.286E+02 0.601E+01 -.255E+02 -.260E-03 0.959E-04 -.735E-04
-.119E+03 0.653E+01 -.920E+03 0.142E+03 0.244E+02 0.930E+03 -.229E+02 -.309E+02 -.103E+02 -.470E-03 -.569E-03 0.887E-03
0.721E+02 -.145E+03 -.680E+03 -.840E+02 0.167E+03 0.653E+03 0.118E+02 -.219E+02 0.268E+02 -.491E-03 -.780E-04 -.574E-05
-.111E+03 0.108E+03 -.920E+03 0.108E+03 -.144E+03 0.932E+03 0.286E+01 0.366E+02 -.116E+02 0.289E-03 -.584E-03 0.577E-03
0.153E+03 -.135E+03 -.846E+03 -.184E+03 0.156E+03 0.829E+03 0.307E+02 -.203E+02 0.169E+02 0.112E-03 -.710E-03 0.786E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.360E-04 -.313E-03 0.802E-04
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.497E-04 -.131E-03 0.944E-04
-.198E+02 -.467E+02 0.140E+03 0.229E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.507E-04 0.673E-04 0.195E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.763E-04 0.150E-03 0.131E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.158E-04 0.449E-05 0.202E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.873E-04 -.138E-03 0.621E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 0.787E-04 0.346E-03 0.315E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.704E-04 0.160E-03 0.114E-03
-.276E+02 0.398E+02 -.284E+02 0.328E+02 -.431E+02 0.238E+02 -.527E+01 0.335E+01 0.463E+01 0.129E-03 -.736E-04 -.189E-03
0.453E+02 0.542E+02 -.941E+02 -.511E+02 -.588E+02 0.907E+02 0.576E+01 0.463E+01 0.342E+01 -.618E-04 0.934E-04 -.381E-04
0.497E+02 -.740E+02 -.147E+03 -.548E+02 0.806E+02 0.146E+03 0.509E+01 -.652E+01 0.442E+00 0.426E-04 -.493E-05 -.541E-05
-.258E+02 0.746E+02 -.160E+03 0.280E+02 -.824E+02 0.160E+03 -.220E+01 0.780E+01 -.324E+00 -.659E-04 0.104E-04 0.125E-03
0.229E+02 -.664E+01 -.193E+03 -.272E+02 0.425E+01 0.200E+03 0.431E+01 0.240E+01 -.637E+01 -.202E-03 -.127E-03 0.219E-03
-.758E+02 -.538E+02 -.162E+03 0.819E+02 0.593E+02 0.163E+03 -.609E+01 -.549E+01 -.126E+01 0.539E-04 -.960E-04 0.905E-04
-.662E+01 -.481E+01 -.196E+03 0.877E+01 0.402E+01 0.204E+03 -.214E+01 0.775E+00 -.795E+01 -.276E-04 -.105E-03 -.173E-04
0.358E+02 -.764E+02 -.205E+03 -.382E+02 0.820E+02 0.211E+03 0.225E+01 -.529E+01 -.654E+01 -.500E-04 0.150E-03 0.327E-03
-----------------------------------------------------------------------------------------------
-.929E+02 -.841E+02 0.475E+02 -.369E-12 0.313E-12 0.102E-11 0.928E+02 0.841E+02 -.475E+02 0.273E-02 -.334E-02 -.380E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.040432 0.016736 0.033234
3.58065 1.22216 7.20237 -0.057004 -0.052916 0.028878
2.95749 0.87652 14.27832 0.055624 -0.008448 0.009259
0.91763 3.88766 3.51309 -0.025011 -0.008197 0.094072
0.84938 3.73618 10.84339 -0.219172 0.283634 -0.644915
3.36384 3.62790 5.36278 0.018624 0.007038 0.076049
3.31890 3.42091 12.58534 -0.001922 -0.036824 0.021207
1.19462 6.16473 8.95528 -0.036083 -0.148895 0.104572
3.63807 6.09720 7.19090 0.027299 0.019242 0.109007
3.07467 5.83508 14.37348 0.042204 -0.019474 0.150635
1.04515 8.74535 3.44062 0.021533 -0.006519 0.100846
0.79931 8.55019 10.86674 0.188620 -0.013603 -0.061432
3.44327 8.50887 5.35962 -0.006048 -0.041716 0.107755
3.30115 8.20654 12.61631 -0.006281 0.035061 0.006778
6.02722 1.70194 9.06670 0.054226 -0.094986 -0.215945
8.41137 0.97806 7.22696 0.066110 0.004307 0.013246
7.90653 1.20192 14.45988 -0.054609 -0.009960 0.010711
5.75312 3.60997 3.48643 0.012225 0.015677 0.093786
5.78579 4.15253 10.80634 -0.181617 0.880012 -0.317486
8.19149 3.40094 5.38287 0.024333 0.005040 0.094084
8.10300 3.45173 12.56326 0.025220 -0.021640 -0.005925
6.09912 6.62892 9.02959 -0.063357 -0.054019 0.126656
8.47371 5.90592 7.15372 -0.010550 0.033443 0.087356
7.93855 6.41981 15.31443 0.020546 0.027594 -0.009061
5.82431 8.48726 3.46446 -0.002988 0.014591 0.094021
5.68854 9.02657 10.85883 0.347217 -0.646053 0.526295
8.28989 8.29991 5.31138 0.006619 -0.008171 0.134881
8.12799 8.34970 12.77738 -0.016336 -0.002950 -0.000469
9.39504 3.79847 15.24137 -0.002964 -0.008264 0.009535
5.29136 2.13744 15.31377 0.000672 -0.081962 -0.086457
6.09891 4.71562 16.92319 0.034294 -0.078933 -0.016038
0.63546 0.18203 2.42785 -0.013456 -0.007552 -0.033638
0.73207 0.31376 10.27931 -0.127968 0.029009 -0.122254
2.87554 2.37976 6.29488 -0.006515 0.044009 -0.024527
2.98321 1.84231 12.95223 0.012985 0.026758 -0.008321
1.44258 2.65182 2.52740 0.007064 0.005309 -0.044069
1.45982 2.72874 9.72879 -0.024964 -0.073986 -0.037902
4.01271 4.80434 6.28263 0.006837 -0.111267 -0.061426
3.43582 4.31374 13.94672 0.001028 0.014425 0.020304
4.47080 3.04400 4.31939 0.059958 -0.023085 -0.055238
4.30768 3.68722 11.26732 -0.505349 -0.662415 1.346715
2.10813 4.27747 4.56105 -0.072264 0.018694 -0.059307
1.86434 3.95704 12.05524 0.003570 0.001037 0.004794
2.54297 0.71836 8.35384 0.042988 0.000043 -0.028618
1.46410 0.73270 14.91954 -0.007389 0.012370 0.012844
0.07447 1.44374 7.88135 -0.019797 0.029365 -0.045388
8.72771 2.26705 15.41439 0.010202 0.034372 0.014508
0.43282 5.10407 2.57692 0.003264 -0.001285 -0.021661
0.62879 5.16990 10.11027 -0.215321 0.101247 -0.313640
2.94232 7.26556 6.29074 -0.023915 0.084235 -0.070055
3.61461 6.70561 13.10107 0.022883 0.006055 -0.041381
1.55355 7.46494 2.50534 0.000763 -0.013893 -0.035900
1.34154 7.61766 9.66182 -0.023252 0.085073 0.074794
4.04763 9.70253 6.29233 0.017121 -0.064713 -0.047183
3.62562 9.19886 13.86712 -0.009960 -0.000141 0.006743
4.58206 7.92083 4.35471 0.066300 0.006865 -0.047442
4.22387 8.51366 11.33720 0.425037 0.299565 -0.549245
2.21342 9.14452 4.50882 -0.071901 0.020054 -0.059969
1.75427 8.47429 12.18249 0.000152 0.011841 -0.008850
2.63791 5.65983 8.40368 0.019627 0.019947 -0.053080
0.21787 6.29261 7.66720 0.006726 0.045017 -0.050726
9.09253 5.32366 15.86817 -0.025467 0.018645 -0.002089
5.37499 9.65934 2.45523 0.032517 -0.020014 -0.030612
5.54627 0.81586 10.35004 0.082452 -0.040640 0.232937
7.90330 1.93310 6.01566 -0.023267 0.066363 -0.034030
7.60338 1.95986 13.03195 0.006576 0.023718 -0.008965
6.27660 2.34148 2.54339 -0.003061 -0.009336 -0.037390
6.35765 3.19769 9.61702 0.056474 -0.044955 0.197217
8.50401 4.36893 6.64983 -0.002643 -0.109489 -0.089339
8.90899 4.19885 13.73674 -0.017244 0.009805 -0.030422
9.43985 3.24281 4.36181 0.097446 -0.017759 -0.078628
9.16057 3.21527 11.41894 1.095317 -0.286961 -1.719224
6.91752 3.98328 4.56456 -0.073685 0.020858 -0.056403
6.81789 4.26373 12.05909 -0.016946 0.010938 -0.002649
7.33201 0.98390 8.43668 -0.098605 0.031600 0.059903
6.49758 0.97133 15.28472 -0.002223 0.028090 -0.019847
4.89063 1.84584 7.92346 0.035985 0.016918 0.047662
3.83256 1.45445 15.54222 -0.002457 0.000299 -0.011033
5.33828 4.79881 2.48351 0.016633 0.010040 -0.050479
5.66636 5.67604 10.26968 -0.182130 0.019201 -0.315789
7.98832 6.81285 5.89714 -0.018663 0.074395 -0.068918
8.01006 7.01404 13.75787 0.004895 -0.010349 0.030427
6.31671 7.20436 2.52549 0.008249 -0.000648 -0.032383
6.25662 8.12866 9.63391 -0.012987 0.109938 -0.059251
8.60621 9.23844 6.60336 0.005959 -0.079171 -0.065664
8.60368 9.54083 13.91691 0.033393 0.017181 -0.011222
9.53717 8.16664 4.29089 0.095744 -0.003938 -0.076347
9.06503 8.10797 11.39279 -0.930948 0.208396 1.960202
7.01990 8.89665 4.49628 -0.083058 0.052899 -0.079678
6.69343 8.85738 12.17083 0.020729 0.002781 0.011387
7.50172 6.09504 8.43550 0.005803 -0.018703 -0.032082
6.55247 5.58930 15.59320 0.024148 0.034376 0.002945
5.00684 6.67406 7.83667 -0.035226 0.013176 -0.085711
3.89100 6.03258 15.76683 0.070187 -0.240766 -0.397274
5.48019 3.28667 16.42123 0.012947 0.059946 0.045953
5.29127 2.71399 13.76603 0.013142 -0.016517 0.022129
8.12766 7.64443 16.39310 -0.005828 -0.024213 -0.013492
1.17946 3.57191 15.73515 0.002802 -0.003824 0.003040
1.52731 6.33764 14.55062 -0.020118 0.003967 0.000924
7.39907 4.23978 17.82777 0.111243 -0.006892 0.040725
5.10728 5.54449 17.94874 0.003477 0.004064 0.053096
0.94317 1.12583 2.52410 -0.000655 -0.005073 0.006152
1.88421 2.93589 1.71068 0.007005 -0.012379 0.020333
0.87289 5.99837 2.57787 -0.000311 -0.008100 0.011603
1.98471 7.71363 1.67129 0.001265 -0.009737 0.035129
5.71013 0.85173 2.54231 0.001270 -0.014561 -0.011628
6.65283 2.60701 1.68821 0.002096 -0.006685 0.025940
5.71277 5.72099 2.54868 0.005541 -0.007028 0.009025
6.70632 7.45709 1.67235 0.008039 -0.012058 0.031746
5.97101 2.27598 13.20460 -0.011563 0.027283 0.021722
0.78648 0.17740 14.48616 -0.022506 -0.013627 -0.013687
7.51822 8.39786 16.31414 0.018009 0.012787 0.012913
1.42417 2.62297 15.76032 0.016395 -0.000461 0.001916
1.02411 6.02998 15.33188 -0.014985 0.011434 -0.028697
8.09449 4.90472 17.96449 0.022477 -0.037605 -0.007778
5.38225 5.43633 18.87491 0.012063 -0.017022 -0.028644
3.61802 6.62729 16.46826 -0.131148 0.253618 0.278315
-----------------------------------------------------------------------------------
total drift: -0.025261 -0.012788 0.025336
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5951156959 eV
energy without entropy= -846.7459280996 energy(sigma->0) = -846.64538650
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.115
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.150
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 0.992 0.507 2.130
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 0.949 0.474 2.043
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 1.033 0.558 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.456 2.005
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.084
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 0.625 0.972 0.492 2.089
31 0.622 0.952 0.471 2.045
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 2.996 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
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 1.236 2.959 0.006 4.201
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.992 0.007 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 2.985 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.950 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.951 0.007 4.198
77 1.231 3.006 0.005 4.241
78 1.242 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.963 0.004 4.195
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 4.187
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 4.215
91 1.231 3.009 0.005 4.245
92 1.240 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.240 2.981 0.010 4.232
95 1.229 3.002 0.005 4.235
96 1.247 2.975 0.011 4.233
97 1.244 2.953 0.011 4.208
98 1.247 2.955 0.011 4.213
99 1.245 2.958 0.010 4.213
100 1.244 2.955 0.011 4.210
101 1.247 2.948 0.011 4.206
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.154 0.006 0.000 0.160
117 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 108.15 239.30 16.11 363.56
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1084.839
User time (sec): 877.010
System time (sec): 207.830
Elapsed time (sec): 1085.149
Maximum memory used (kb): 946708.
Average memory used (kb): N/A
Minor page faults: 341190
Major page faults: 0
Voluntary context switches: 24000