iterations/neb0_image09_iter75_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 2025.07.02 00:30:58
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 0.303 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 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.315 0.599 0.613- 94 1.62 39 1.62 51 1.63 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 51 1.61 57 1.61 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 1.65 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 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 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 1.63 101 1.65 92 1.65 100 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.352 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 0.370 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 0.547 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.780 0.201 0.556- 21 1.64 17 1.65
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 0.150 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 0.519- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.673 0.574 0.666- 24 1.64 31 1.65
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.400 0.619 0.672- 117 0.97 10 1.62
95 0.562 0.338 0.701- 30 1.61 31 1.63
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 0.156 0.650 0.621- 114 0.98 10 1.64
100 0.760 0.435 0.761- 115 0.97 31 1.66
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 0.697- 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 0.504 0.767- 100 0.97
116 0.553 0.558 0.806- 101 0.97
117 0.371 0.680 0.703- 94 0.97
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
0.303480690 0.089938030 0.609460940
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340682460 0.350998300 0.537186030
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.315288350 0.598805940 0.613484580
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338620160 0.842289360 0.538532270
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811188740 0.123473640 0.617263970
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831622720 0.354211840 0.536239340
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814711770 0.659088220 0.653742640
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834012480 0.857033430 0.545402800
0.964218710 0.390006670 0.650581600
0.542851110 0.219433130 0.653669020
0.626365830 0.483507580 0.722398370
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306051410 0.189089920 0.552802020
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352389310 0.442670290 0.595312920
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191339540 0.406065030 0.514571860
0.260968990 0.073721060 0.356579720
0.150102690 0.075129100 0.636831380
0.007642540 0.148162020 0.336411780
0.895592260 0.232917970 0.658018830
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.370428440 0.688088780 0.559033080
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372088480 0.943967190 0.591932970
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180030410 0.870128610 0.520023640
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932963820 0.546593790 0.677333940
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780200040 0.201408640 0.556325830
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914178240 0.431086100 0.586323640
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699632640 0.437622450 0.514732430
0.752439570 0.100971920 0.360115750
0.666592200 0.099998270 0.652444660
0.501895550 0.189427200 0.338209490
0.393146020 0.149604460 0.663409690
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.821993010 0.719891040 0.587303770
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.882956140 0.979308070 0.594077540
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686919730 0.909023460 0.519496280
0.769855280 0.625497020 0.360065400
0.672616630 0.574016950 0.665865410
0.513820880 0.684917630 0.334504850
0.399528640 0.618830250 0.672454100
0.562449270 0.337531830 0.700983380
0.542768070 0.278590300 0.587637050
0.834395260 0.784666330 0.699786020
0.121079880 0.366755390 0.671641440
0.156482000 0.650336760 0.621001900
0.759935540 0.435285010 0.761185850
0.523966740 0.568569250 0.766124040
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
0.612628070 0.233865340 0.563690970
0.080504780 0.018140890 0.618315520
0.771927800 0.862115370 0.696537060
0.146340270 0.269452510 0.672746770
0.104770520 0.619039290 0.654343670
0.831146360 0.503622800 0.766852670
0.552517300 0.557903680 0.805581460
0.370829280 0.679831270 0.703059500
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
0.30348069 0.08993803 0.60946094
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34068246 0.35099830 0.53718603
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31528835 0.59880594 0.61348458
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33862016 0.84228936 0.53853227
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81118874 0.12347364 0.61726397
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83162272 0.35421184 0.53623934
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81471177 0.65908822 0.65374264
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83401248 0.85703343 0.54540280
0.96421871 0.39000667 0.65058160
0.54285111 0.21943313 0.65366902
0.62636583 0.48350758 0.72239837
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30605141 0.18908992 0.55280202
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35238931 0.44267029 0.59531292
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19133954 0.40606503 0.51457186
0.26096899 0.07372106 0.35657972
0.15010269 0.07512910 0.63683138
0.00764254 0.14816202 0.33641178
0.89559226 0.23291797 0.65801883
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37042844 0.68808878 0.55903308
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37208848 0.94396719 0.59193297
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18003041 0.87012861 0.52002364
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93296382 0.54659379 0.67733394
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78020004 0.20140864 0.55632583
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91417824 0.43108610 0.58632364
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69963264 0.43762245 0.51473243
0.75243957 0.10097192 0.36011575
0.66659220 0.09999827 0.65244466
0.50189555 0.18942720 0.33820949
0.39314602 0.14960446 0.66340969
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82199301 0.71989104 0.58730377
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88295614 0.97930807 0.59407754
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68691973 0.90902346 0.51949628
0.76985528 0.62549702 0.36006540
0.67261663 0.57401695 0.66586541
0.51382088 0.68491763 0.33450485
0.39952864 0.61883025 0.67245410
0.56244927 0.33753183 0.70098338
0.54276807 0.27859030 0.58763705
0.83439526 0.78466633 0.69978602
0.12107988 0.36675539 0.67164144
0.15648200 0.65033676 0.62100190
0.75993554 0.43528501 0.76118585
0.52396674 0.56856925 0.76612404
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
0.61262807 0.23386534 0.56369097
0.08050478 0.01814089 0.61831552
0.77192780 0.86211537 0.69653706
0.14634027 0.26945251 0.67274677
0.10477052 0.61903929 0.65434367
0.83114636 0.50362280 0.76685267
0.55251730 0.55790368 0.80558146
0.37082928 0.67983127 0.70305950
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95721296 0.87638494 14.27825587
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31971891 3.42023975 12.58502241
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07227057 5.83495670 14.37252043
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.29962320 8.20753706 12.61656169
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90448266 1.20316666 14.46106276
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10359790 3.45155352 12.56284366
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93881219 6.42236652 15.31567337
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12688449 8.35120799 12.77752227
9.39565566 3.80034979 15.24161754
5.28971493 2.13822664 15.31394863
6.10350908 4.71145258 16.92411784
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98226288 1.84255269 12.95086883
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43379420 4.31352096 13.94680059
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86447371 3.95682759 12.05522487
2.54296535 0.71836160 8.35383557
1.46264864 0.73208199 14.91948178
0.07447136 1.44373813 7.88134753
8.72693757 2.26962723 15.41585458
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.60957326 6.70495726 13.09684811
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62574922 9.19831837 13.86761620
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75427392 8.47881162 12.18294743
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09109801 5.32618480 15.86836280
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60251885 1.96259024 13.03342352
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90804531 4.20064091 13.73620261
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81744433 4.26433319 12.05898666
7.33201195 0.98390270 8.43667655
6.49548771 0.97441514 15.28526471
4.89063085 1.84583925 7.92346370
3.83094063 1.45779373 15.54214993
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.00976293 7.01484866 13.75916479
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60380717 9.54269121 13.91785850
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69356566 8.85781548 12.17059261
7.50171620 6.09504312 8.43549697
6.55419168 5.59340485 15.59968175
5.00683508 6.67405656 7.83667258
3.89313492 6.03007998 15.75403947
5.48068567 3.28901816 16.42241431
5.28890576 2.71467303 13.76697276
8.13061442 7.64603981 16.39436295
1.17984110 3.57378188 15.73500073
1.52481068 6.33708950 14.54863379
7.40505508 4.24155643 17.83281851
5.10569958 5.54032071 17.94850885
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
5.96964396 2.27885871 13.20597166
0.78446434 0.17677064 14.48569814
7.52191150 8.40072804 16.31824735
1.42598642 2.62563148 15.76089605
1.02091747 6.03211693 15.32975411
8.09895610 4.90746172 17.96557896
5.38390538 5.43639199 18.87290466
3.61347917 6.62449344 16.47105299
--------------------------------------------------------------------------------------------------------
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 1352 (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) : 0.4223940E+04 (-0.2387666E+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 = 46147.39914515
-Hartree energ DENC = -76252.93855380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92008087
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00830032
eigenvalues EBANDS = -1943.50907065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.93981829 eV
energy without entropy = 4223.93151798 energy(sigma->0) = 4223.93705152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4654300E+04 (-0.4555776E+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 = 46147.39914515
-Hartree energ DENC = -76252.93855380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92008087
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02052798
eigenvalues EBANDS = -6597.82123998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.36012337 eV
energy without entropy = -430.38065135 energy(sigma->0) = -430.36696603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126642E+03 (-0.5105000E+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 = 46147.39914515
-Hartree energ DENC = -76252.93855380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92008087
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18819787
eigenvalues EBANDS = -7110.65310274
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.02431623 eV
energy without entropy = -943.21251410 energy(sigma->0) = -943.08704885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222570E+02 (-0.1218070E+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 = 46147.39914515
-Hartree energ DENC = -76252.93855380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92008087
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19214601
eigenvalues EBANDS = -7122.88275373
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.25001909 eV
energy without entropy = -955.44216509 energy(sigma->0) = -955.31406776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.4021288E+00 (-0.4015866E+00)
number of electron 560.0000401 magnetization
augmentation part 51.8793132 magnetization
Broyden mixing:
rms(total) = 0.81257E+01 rms(broyden)= 0.81200E+01
rms(prec ) = 0.84381E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -76252.93855380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92008087
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19197872
eigenvalues EBANDS = -7123.28471521
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.65214786 eV
energy without entropy = -955.84412658 energy(sigma->0) = -955.71614077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1080100E+03 (-0.4715966E+02)
number of electron 560.0000338 magnetization
augmentation part 42.2391132 magnetization
Broyden mixing:
rms(total) = 0.37618E+01 rms(broyden)= 0.37595E+01
rms(prec ) = 0.37953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -77576.67797530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.77535415
PAW double counting = 45910.36514086 -45513.73180085
entropy T*S EENTRO = 0.06475009
eigenvalues EBANDS = -5751.55390630
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64212120 eV
energy without entropy = -847.70687130 energy(sigma->0) = -847.66370457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5554257E+00 (-0.1466965E+01)
number of electron 560.0000337 magnetization
augmentation part 41.5581544 magnetization
Broyden mixing:
rms(total) = 0.14750E+01 rms(broyden)= 0.14748E+01
rms(prec ) = 0.15053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
1.2835 1.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -77796.26194077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.92304436
PAW double counting = 65541.59885744 -65144.64604654
entropy T*S EENTRO = 0.10631595
eigenvalues EBANDS = -5542.92324207
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08669548 eV
energy without entropy = -847.19301143 energy(sigma->0) = -847.12213413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.3470537E+00 (-0.1649550E+00)
number of electron 560.0000339 magnetization
augmentation part 41.7733328 magnetization
Broyden mixing:
rms(total) = 0.60626E+00 rms(broyden)= 0.60618E+00
rms(prec ) = 0.62482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
1.0721 1.0721 2.3664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -77911.67179323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95987903
PAW double counting = 75837.71943410 -75440.80060929
entropy T*S EENTRO = 0.05289448
eigenvalues EBANDS = -5431.11576303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73964179 eV
energy without entropy = -846.79253627 energy(sigma->0) = -846.75727329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.9762809E-01 (-0.6682167E-01)
number of electron 560.0000339 magnetization
augmentation part 41.7023541 magnetization
Broyden mixing:
rms(total) = 0.12977E+00 rms(broyden)= 0.12967E+00
rms(prec ) = 0.14399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
2.4703 1.1926 1.0996 0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -78031.30699036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24297880
PAW double counting = 83053.09698818 -82656.74034738
entropy T*S EENTRO = 0.07867092
eigenvalues EBANDS = -5316.12963000
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64201370 eV
energy without entropy = -846.72068462 energy(sigma->0) = -846.66823734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.2709673E-01 (-0.1385154E-01)
number of electron 560.0000339 magnetization
augmentation part 41.6669167 magnetization
Broyden mixing:
rms(total) = 0.11171E+00 rms(broyden)= 0.11143E+00
rms(prec ) = 0.13204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
2.4816 1.3189 1.0321 0.8428 0.6581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -78062.37426288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17754990
PAW double counting = 83211.61969125 -82815.26492865
entropy T*S EENTRO = 0.12630879
eigenvalues EBANDS = -5286.01559153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61491697 eV
energy without entropy = -846.74122576 energy(sigma->0) = -846.65701990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3750
total energy-change (2. order) : 0.6108559E-02 (-0.9682952E-02)
number of electron 560.0000338 magnetization
augmentation part 41.6663297 magnetization
Broyden mixing:
rms(total) = 0.11872E+00 rms(broyden)= 0.11814E+00
rms(prec ) = 0.13476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1779
2.5394 1.2188 1.0986 0.9538 0.9538 0.3030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -78069.70598500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27641657
PAW double counting = 83068.63595823 -82672.24066971
entropy T*S EENTRO = 0.13381348
eigenvalues EBANDS = -5278.82465812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60880841 eV
energy without entropy = -846.74262189 energy(sigma->0) = -846.65341290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) : 0.6116768E-02 (-0.1090649E-01)
number of electron 560.0000339 magnetization
augmentation part 41.6713192 magnetization
Broyden mixing:
rms(total) = 0.72847E-01 rms(broyden)= 0.72283E-01
rms(prec ) = 0.94277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
2.5471 1.8057 1.0152 1.0152 1.0049 0.4977 0.3202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -78080.08231383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40191714
PAW double counting = 83070.16467211 -82673.73720693
entropy T*S EENTRO = 0.13430037
eigenvalues EBANDS = -5268.60037664
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60269164 eV
energy without entropy = -846.73699201 energy(sigma->0) = -846.64745843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.9225287E-02 (-0.1237408E-01)
number of electron 560.0000338 magnetization
augmentation part 41.6710134 magnetization
Broyden mixing:
rms(total) = 0.80501E-01 rms(broyden)= 0.79861E-01
rms(prec ) = 0.99663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0628
2.5685 1.5958 1.0693 1.0693 1.0539 0.4596 0.4596 0.2260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -78092.01813952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53783858
PAW double counting = 82788.08592419 -82391.59988651
entropy T*S EENTRO = 0.14200733
eigenvalues EBANDS = -5256.85752658
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59346635 eV
energy without entropy = -846.73547369 energy(sigma->0) = -846.64080213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.7664020E-02 (-0.3240138E-02)
number of electron 560.0000338 magnetization
augmentation part 41.6681153 magnetization
Broyden mixing:
rms(total) = 0.28887E-01 rms(broyden)= 0.28317E-01
rms(prec ) = 0.39848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1057
2.4899 2.3175 1.0148 1.0148 1.0296 1.0296 0.4062 0.4062 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -78097.78917152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58269736
PAW double counting = 82785.53706850 -82389.04429708
entropy T*S EENTRO = 0.14326840
eigenvalues EBANDS = -5251.13168414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58580233 eV
energy without entropy = -846.72907073 energy(sigma->0) = -846.63355847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.5534441E-04 (-0.1572011E-02)
number of electron 560.0000338 magnetization
augmentation part 41.6666339 magnetization
Broyden mixing:
rms(total) = 0.44218E-01 rms(broyden)= 0.44032E-01
rms(prec ) = 0.60161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
2.5912 2.5362 1.0702 1.0702 1.0618 1.0618 0.8618 0.4310 0.4310 0.2291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -78112.01183909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68561647
PAW double counting = 82557.16674973 -82160.62634255
entropy T*S EENTRO = 0.14647230
eigenvalues EBANDS = -5237.06283068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58585768 eV
energy without entropy = -846.73232998 energy(sigma->0) = -846.63468178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.2530908E-02 (-0.9576914E-03)
number of electron 560.0000338 magnetization
augmentation part 41.6656251 magnetization
Broyden mixing:
rms(total) = 0.21395E-01 rms(broyden)= 0.21190E-01
rms(prec ) = 0.27980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1023
2.6341 2.5379 1.1447 1.1447 1.0893 1.0893 0.8826 0.5276 0.4228 0.4228
0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -78125.14763493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74945911
PAW double counting = 82485.61396422 -82089.04530882
entropy T*S EENTRO = 0.14728463
eigenvalues EBANDS = -5224.01740712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58332677 eV
energy without entropy = -846.73061140 energy(sigma->0) = -846.63242165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.9454086E-03 (-0.3543727E-03)
number of electron 560.0000338 magnetization
augmentation part 41.6669364 magnetization
Broyden mixing:
rms(total) = 0.14553E-01 rms(broyden)= 0.14470E-01
rms(prec ) = 0.19584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0920
2.7792 2.4866 1.1836 1.1836 1.1212 1.1212 0.9020 0.6054 0.6054 0.4428
0.4428 0.2298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -78131.02205300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76145875
PAW double counting = 82482.75553066 -82086.17893059
entropy T*S EENTRO = 0.14826570
eigenvalues EBANDS = -5218.16485985
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58427218 eV
energy without entropy = -846.73253788 energy(sigma->0) = -846.63369408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.1637827E-02 (-0.1379971E-03)
number of electron 560.0000338 magnetization
augmentation part 41.6669252 magnetization
Broyden mixing:
rms(total) = 0.90227E-02 rms(broyden)= 0.90041E-02
rms(prec ) = 0.13529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1541
3.1968 2.5593 1.4149 1.4149 1.1474 1.1474 0.8965 0.8965 0.6103 0.6103
0.4397 0.4397 0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -78137.41822178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78350807
PAW double counting = 82493.49923862 -82096.91760735
entropy T*S EENTRO = 0.14974750
eigenvalues EBANDS = -5211.79889122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58591001 eV
energy without entropy = -846.73565750 energy(sigma->0) = -846.63582584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4153424E-02 (-0.2168954E-03)
number of electron 560.0000338 magnetization
augmentation part 41.6668205 magnetization
Broyden mixing:
rms(total) = 0.13068E-01 rms(broyden)= 0.13016E-01
rms(prec ) = 0.16961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1853
3.6575 2.6067 1.9871 1.0904 1.0904 1.0734 1.0454 1.0454 0.7028 0.7028
0.4378 0.4378 0.4864 0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -78147.54457956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81416129
PAW double counting = 82496.04694019 -82099.45832589
entropy T*S EENTRO = 0.15086642
eigenvalues EBANDS = -5201.71544202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59006343 eV
energy without entropy = -846.74092985 energy(sigma->0) = -846.64035224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2129180E-02 (-0.1274102E-03)
number of electron 560.0000338 magnetization
augmentation part 41.6664694 magnetization
Broyden mixing:
rms(total) = 0.70998E-02 rms(broyden)= 0.70521E-02
rms(prec ) = 0.84077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
3.7108 2.6123 2.2518 1.1593 1.1593 1.0901 1.0901 1.0413 0.7713 0.7713
0.4415 0.4415 0.5191 0.5191 0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -78151.79247719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82102339
PAW double counting = 82517.46790765 -82120.88186343
entropy T*S EENTRO = 0.15075585
eigenvalues EBANDS = -5197.47385502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59219261 eV
energy without entropy = -846.74294846 energy(sigma->0) = -846.64244456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1495793E-02 (-0.5464301E-04)
number of electron 560.0000338 magnetization
augmentation part 41.6659708 magnetization
Broyden mixing:
rms(total) = 0.68193E-02 rms(broyden)= 0.67776E-02
rms(prec ) = 0.86509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2189
4.4267 2.6380 2.1559 1.1713 1.1713 1.1637 1.1637 1.0729 0.8266 0.8266
0.6401 0.6401 0.4398 0.4398 0.4964 0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -78154.15806935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82732786
PAW double counting = 82532.64511471 -82136.06294246
entropy T*S EENTRO = 0.15083698
eigenvalues EBANDS = -5195.11227229
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59368840 eV
energy without entropy = -846.74452539 energy(sigma->0) = -846.64396740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.1396618E-02 (-0.2710744E-04)
number of electron 560.0000338 magnetization
augmentation part 41.6656432 magnetization
Broyden mixing:
rms(total) = 0.29750E-02 rms(broyden)= 0.29414E-02
rms(prec ) = 0.37604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
5.4276 2.6928 2.4139 1.3237 1.3237 1.0927 1.0927 0.9733 0.9150 0.9150
0.7638 0.7638 0.2299 0.4411 0.4411 0.5241 0.5241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -78156.56907955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83388037
PAW double counting = 82532.79770774 -82136.21673654
entropy T*S EENTRO = 0.15119426
eigenvalues EBANDS = -5192.70836745
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59508502 eV
energy without entropy = -846.74627928 energy(sigma->0) = -846.64548311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) :-0.8769594E-03 (-0.1168122E-04)
number of electron 560.0000338 magnetization
augmentation part 41.6654758 magnetization
Broyden mixing:
rms(total) = 0.18939E-02 rms(broyden)= 0.18858E-02
rms(prec ) = 0.23933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
6.2225 2.6513 2.5474 1.4588 1.4588 1.2190 1.0393 1.0393 1.0121 0.8724
0.8724 0.7638 0.7638 0.2299 0.4409 0.4409 0.5233 0.5233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -78157.89702430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83439181
PAW double counting = 82540.20371766 -82143.62457173
entropy T*S EENTRO = 0.15098250
eigenvalues EBANDS = -5191.37977407
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59596198 eV
energy without entropy = -846.74694448 energy(sigma->0) = -846.64628948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.5681494E-03 (-0.5885687E-05)
number of electron 560.0000338 magnetization
augmentation part 41.6657414 magnetization
Broyden mixing:
rms(total) = 0.13618E-02 rms(broyden)= 0.13559E-02
rms(prec ) = 0.16107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
6.6923 2.8224 2.4874 2.0193 1.1038 1.1038 1.0312 1.0312 1.1423 1.1423
1.0929 0.7221 0.7221 0.7189 0.2299 0.4409 0.4409 0.5348 0.5348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -78158.62466001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83323541
PAW double counting = 82541.24065219 -82144.66153221
entropy T*S EENTRO = 0.15092697
eigenvalues EBANDS = -5190.65146863
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59653013 eV
energy without entropy = -846.74745710 energy(sigma->0) = -846.64683912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2352091E-03 (-0.1324095E-05)
number of electron 560.0000338 magnetization
augmentation part 41.6656329 magnetization
Broyden mixing:
rms(total) = 0.80555E-03 rms(broyden)= 0.80419E-03
rms(prec ) = 0.99270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4158
7.2213 3.0584 2.5552 2.1466 1.2129 1.2129 1.2795 1.2795 0.9489 0.9489
0.9796 0.9796 0.7418 0.7418 0.8337 0.2299 0.4409 0.4409 0.5315 0.5315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -78158.77357386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83296050
PAW double counting = 82540.65911089 -82144.08067689
entropy T*S EENTRO = 0.15083891
eigenvalues EBANDS = -5190.50174103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59676534 eV
energy without entropy = -846.74760425 energy(sigma->0) = -846.64704498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1516155E-03 (-0.1111976E-05)
number of electron 560.0000338 magnetization
augmentation part 41.6656434 magnetization
Broyden mixing:
rms(total) = 0.36119E-03 rms(broyden)= 0.35829E-03
rms(prec ) = 0.45845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
7.6119 3.4837 2.5763 2.1170 1.8816 1.1686 1.1686 1.1437 1.1437 0.9714
0.9714 0.7368 0.7368 0.9140 0.9140 0.8158 0.2299 0.4409 0.4409 0.5324
0.5324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -78158.91377898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83255287
PAW double counting = 82540.76742269 -82144.18889277
entropy T*S EENTRO = 0.15079874
eigenvalues EBANDS = -5190.36133564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59691695 eV
energy without entropy = -846.74771569 energy(sigma->0) = -846.64718320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5948103E-04 (-0.5671381E-06)
number of electron 560.0000338 magnetization
augmentation part 41.6656510 magnetization
Broyden mixing:
rms(total) = 0.32031E-03 rms(broyden)= 0.31969E-03
rms(prec ) = 0.36771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
7.6939 3.7095 2.5841 2.2524 2.1204 1.2548 1.2548 1.1588 1.1588 1.0699
1.0699 0.9142 0.9142 0.7416 0.7416 0.7671 0.7671 0.2299 0.4409 0.4409
0.5326 0.5326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -78158.91796487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83231288
PAW double counting = 82540.54285628 -82143.96424591
entropy T*S EENTRO = 0.15073679
eigenvalues EBANDS = -5190.35698775
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59697644 eV
energy without entropy = -846.74771322 energy(sigma->0) = -846.64722203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1990783E-04 (-0.2972266E-06)
number of electron 560.0000338 magnetization
augmentation part 41.6656528 magnetization
Broyden mixing:
rms(total) = 0.27513E-03 rms(broyden)= 0.27467E-03
rms(prec ) = 0.30404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4824
7.8182 3.5889 2.7732 2.4032 2.1222 1.4564 1.4564 1.1623 1.1623 1.0783
1.0783 0.9384 0.9384 0.7383 0.7383 0.8559 0.8559 0.7523 0.2299 0.4409
0.4409 0.5332 0.5332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -78158.91587443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83229164
PAW double counting = 82539.78649423 -82143.20769057
entropy T*S EENTRO = 0.15071889
eigenvalues EBANDS = -5190.35925226
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59699634 eV
energy without entropy = -846.74771523 energy(sigma->0) = -846.64723597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.6758164E-05 (-0.1133232E-06)
number of electron 560.0000338 magnetization
augmentation part 41.6656528 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.39914515
-Hartree energ DENC = -78158.92147004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83248622
PAW double counting = 82539.36249338 -82142.78358725
entropy T*S EENTRO = 0.15069884
eigenvalues EBANDS = -5190.35394039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59700310 eV
energy without entropy = -846.74770194 energy(sigma->0) = -846.64723605
--------------------------------------------------------------------------------------------------------
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 -90.0914 2 -90.1097 3 -90.1575 4 -89.9212 5 -89.9654
6 -90.1056 7 -90.2655 8 -90.0489 9 -90.0648 10 -89.5907
11 -89.9207 12 -90.2162 13 -90.1033 14 -90.0017 15 -90.2153
16 -90.0712 17 -90.9606 18 -89.9250 19 -90.1839 20 -90.0746
21 -90.2480 22 -90.0096 23 -89.9984 24 -90.5279 25 -89.9259
26 -90.3280 27 -90.0862 28 -91.0782 29 -90.6471 30 -90.4115
31 -90.1201 32 -75.4759 33 -76.0750 34 -75.9853 35 -76.0188
36 -76.4697 37 -75.9486 38 -75.9800 39 -75.6445 40 -75.9872
41 -76.1341 42 -76.0084 43 -75.7392 44 -75.9708 45 -76.2453
46 -75.9470 47 -76.4784 48 -75.4584 49 -75.9373 50 -75.9400
51 -75.8241 52 -76.4565 53 -76.0698 54 -75.9968 55 -76.1155
56 -75.9946 57 -76.0790 58 -76.0044 59 -76.1545 60 -75.9410
61 -75.9125 62 -76.3283 63 -75.4644 64 -76.2521 65 -75.9475
66 -76.7061 67 -76.5028 68 -76.1990 69 -75.9488 70 -76.3785
71 -76.0074 72 -76.1939 73 -76.0009 74 -76.3351 75 -76.0112
76 -76.5058 77 -76.0608 78 -76.2044 79 -75.4624 80 -75.8733
81 -75.9293 82 -76.3722 83 -76.5077 84 -75.9849 85 -75.9787
86 -76.7186 87 -76.0176 88 -76.3201 89 -76.0136 90 -76.2452
91 -75.9473 92 -76.0113 93 -75.9594 94 -75.7387 95 -76.2719
96 -76.2087 97 -76.1406 98 -76.1461 99 -75.7332 100 -75.7922
101 -75.9343 102 -38.9553 103 -40.7006 104 -38.9685 105 -40.6796
106 -38.9375 107 -40.7280 108 -38.9559 109 -40.7341 110 -40.1999
111 -40.2205 112 -40.4016 113 -40.0133 114 -39.7603 115 -40.1283
116 -40.2700 117 -39.9806
E-fermi : -2.3057 XC(G=0): -6.1316 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1950 2.00000
2 -21.6805 2.00000
3 -21.6187 2.00000
4 -21.5233 2.00000
5 -21.4942 2.00000
6 -21.3760 2.00000
7 -21.3722 2.00000
8 -21.3466 2.00000
9 -21.3159 2.00000
10 -21.2791 2.00000
11 -21.2679 2.00000
12 -21.2505 2.00000
13 -21.1723 2.00000
14 -21.1094 2.00000
15 -21.0030 2.00000
16 -20.9616 2.00000
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20 -20.7959 2.00000
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24 -20.6879 2.00000
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27 -20.4425 2.00000
28 -20.4004 2.00000
29 -20.3403 2.00000
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32 -20.2758 2.00000
33 -20.2349 2.00000
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35 -20.1578 2.00000
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56 -19.6640 2.00000
57 -19.6555 2.00000
58 -19.6501 2.00000
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81 -10.3266 2.00000
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93 -8.9991 2.00000
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99 -8.6163 2.00000
100 -8.5678 2.00000
101 -8.5370 2.00000
102 -8.4982 2.00000
103 -8.4063 2.00000
104 -8.3446 2.00000
105 -8.2933 2.00000
106 -8.2278 2.00000
107 -8.1475 2.00000
108 -8.1163 2.00000
109 -8.0292 2.00000
110 -8.0184 2.00000
111 -8.0098 2.00000
112 -7.9877 2.00000
113 -7.8991 2.00000
114 -7.8796 2.00000
115 -7.8709 2.00000
116 -7.8312 2.00000
117 -7.8156 2.00000
118 -7.7995 2.00000
119 -7.7432 2.00000
120 -7.7169 2.00000
121 -7.6925 2.00000
122 -7.6459 2.00000
123 -7.6432 2.00000
124 -7.6029 2.00000
125 -7.5543 2.00000
126 -7.5294 2.00000
127 -7.5083 2.00000
128 -7.4751 2.00000
129 -7.4595 2.00000
130 -7.4208 2.00000
131 -7.3964 2.00000
132 -7.3936 2.00000
133 -7.3420 2.00000
134 -7.3309 2.00000
135 -7.3291 2.00000
136 -7.2372 2.00000
137 -7.1871 2.00000
138 -7.1664 2.00000
139 -6.9673 2.00000
140 -6.8614 2.00000
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144 -5.8087 2.00000
145 -5.7392 2.00000
146 -5.6616 2.00000
147 -5.6567 2.00000
148 -5.5806 2.00000
149 -5.4956 2.00000
150 -5.4631 2.00000
151 -5.4193 2.00000
152 -5.4028 2.00000
153 -5.3805 2.00000
154 -5.3455 2.00000
155 -5.3303 2.00000
156 -5.2838 2.00000
157 -5.2688 2.00000
158 -5.2669 2.00000
159 -5.2407 2.00000
160 -5.2127 2.00000
161 -5.1891 2.00000
162 -5.1505 2.00000
163 -5.1332 2.00000
164 -5.1220 2.00000
165 -5.1045 2.00000
166 -5.0821 2.00000
167 -5.0270 2.00000
168 -4.9901 2.00000
169 -4.9564 2.00000
170 -4.9280 2.00000
171 -4.9035 2.00000
172 -4.8838 2.00000
173 -4.8730 2.00000
174 -4.8319 2.00000
175 -4.8218 2.00000
176 -4.8054 2.00000
177 -4.7792 2.00000
178 -4.7535 2.00000
179 -4.7068 2.00000
180 -4.6976 2.00000
181 -4.6660 2.00000
182 -4.6414 2.00000
183 -4.6337 2.00000
184 -4.6166 2.00000
185 -4.5792 2.00000
186 -4.5600 2.00000
187 -4.5414 2.00000
188 -4.5342 2.00000
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190 -4.5120 2.00000
191 -4.4902 2.00000
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194 -4.4114 2.00000
195 -4.4001 2.00000
196 -4.3910 2.00000
197 -4.3450 2.00000
198 -4.3338 2.00000
199 -4.3235 2.00000
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201 -4.2445 2.00000
202 -4.2042 2.00000
203 -4.1781 2.00000
204 -4.1553 2.00000
205 -4.1407 2.00000
206 -4.1249 2.00000
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208 -4.0747 2.00000
209 -4.0599 2.00000
210 -4.0418 2.00000
211 -4.0332 2.00000
212 -4.0148 2.00000
213 -3.9732 2.00000
214 -3.9032 2.00000
215 -3.8802 2.00000
216 -3.8627 2.00000
217 -3.8369 2.00000
218 -3.8054 2.00000
219 -3.7800 2.00000
220 -3.7687 2.00000
221 -3.7577 2.00000
222 -3.7281 2.00000
223 -3.7069 2.00000
224 -3.6823 2.00000
225 -3.6558 2.00000
226 -3.6225 2.00000
227 -3.6104 2.00000
228 -3.5896 2.00000
229 -3.5828 2.00000
230 -3.5707 2.00000
231 -3.5572 2.00000
232 -3.5492 2.00000
233 -3.5370 2.00000
234 -3.4828 2.00000
235 -3.4734 2.00000
236 -3.4204 2.00000
237 -3.4094 2.00000
238 -3.4006 2.00000
239 -3.3745 2.00000
240 -3.3641 2.00000
241 -3.3565 2.00000
242 -3.3124 2.00000
243 -3.2940 2.00000
244 -3.2729 2.00000
245 -3.2468 2.00000
246 -3.2127 2.00000
247 -3.1883 2.00000
248 -3.1638 2.00000
249 -3.1522 2.00000
250 -3.1473 2.00000
251 -3.1210 2.00000
252 -3.1014 2.00000
253 -3.0785 2.00000
254 -3.0452 2.00000
255 -3.0194 2.00001
256 -3.0011 2.00001
257 -2.9934 2.00001
258 -2.9609 2.00004
259 -2.9579 2.00004
260 -2.9400 2.00007
261 -2.9300 2.00009
262 -2.8987 2.00023
263 -2.8803 2.00037
264 -2.8554 2.00071
265 -2.8481 2.00085
266 -2.8000 2.00263
267 -2.7511 2.00719
268 -2.7307 2.01047
269 -2.6943 2.01916
270 -2.6607 2.03082
271 -2.6564 2.03260
272 -2.6022 2.05687
273 -2.5529 2.07088
274 -2.5462 2.07075
275 -2.5050 2.04952
276 -2.4900 2.02988
277 -2.4570 1.95594
278 -2.4308 1.86223
279 -2.4042 1.73162
280 -2.3959 1.68363
281 2.6957 -0.00000
282 3.1095 0.00000
283 3.6547 0.00000
284 4.0471 0.00000
285 4.3652 0.00000
286 4.3835 0.00000
287 4.4686 0.00000
288 4.5762 0.00000
289 4.6606 0.00000
290 4.8545 0.00000
291 4.9897 0.00000
292 5.0784 0.00000
293 5.1054 0.00000
294 5.2545 0.00000
295 5.2965 0.00000
296 5.3491 0.00000
297 5.3944 0.00000
298 5.4547 0.00000
299 5.5126 0.00000
300 5.5521 0.00000
301 5.5792 0.00000
302 5.7362 0.00000
303 5.7853 0.00000
304 5.8263 0.00000
305 5.8840 0.00000
306 5.9595 0.00000
307 6.0288 0.00000
308 6.1283 0.00000
309 6.1477 0.00000
310 6.2369 0.00000
311 6.2416 0.00000
312 6.2787 0.00000
313 6.3301 0.00000
314 6.3788 0.00000
315 6.4272 0.00000
316 6.4396 0.00000
317 6.4766 0.00000
318 6.4983 0.00000
319 6.5497 0.00000
320 6.5701 0.00000
321 6.6188 0.00000
322 6.6296 0.00000
323 6.6405 0.00000
324 6.7111 0.00000
325 6.7304 0.00000
326 6.7849 0.00000
327 6.7960 0.00000
328 6.8204 0.00000
329 6.8575 0.00000
330 6.8953 0.00000
331 6.9211 0.00000
332 6.9458 0.00000
333 6.9574 0.00000
334 7.0080 0.00000
335 7.0230 0.00000
336 7.0737 0.00000
337 7.1052 0.00000
338 7.1213 0.00000
339 7.1294 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1759 2.00000
2 -21.7159 2.00000
3 -21.5859 2.00000
4 -21.5274 2.00000
5 -21.4591 2.00000
6 -21.4435 2.00000
7 -21.4045 2.00000
8 -21.3385 2.00000
9 -21.2769 2.00000
10 -21.2578 2.00000
11 -21.2324 2.00000
12 -21.1889 2.00000
13 -21.1517 2.00000
14 -21.1377 2.00000
15 -21.1214 2.00000
16 -21.0810 2.00000
17 -21.0243 2.00000
18 -20.9713 2.00000
19 -20.7886 2.00000
20 -20.7715 2.00000
21 -20.7382 2.00000
22 -20.7160 2.00000
23 -20.6589 2.00000
24 -20.6207 2.00000
25 -20.4954 2.00000
26 -20.4773 2.00000
27 -20.4489 2.00000
28 -20.4257 2.00000
29 -20.4106 2.00000
30 -20.3679 2.00000
31 -20.2679 2.00000
32 -20.2368 2.00000
33 -20.1751 2.00000
34 -20.1690 2.00000
35 -20.1521 2.00000
36 -20.1452 2.00000
37 -20.1198 2.00000
38 -20.0603 2.00000
39 -20.0300 2.00000
40 -20.0130 2.00000
41 -19.9740 2.00000
42 -19.9351 2.00000
43 -19.9079 2.00000
44 -19.8862 2.00000
45 -19.8676 2.00000
46 -19.8542 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57544.09269 57676.33165-69073.21429 33.66190 287.14596 -220.50934
Hartree 67674.64952 67409.67495-56925.41188 38.25269 279.15805 -105.81053
E(xc) -2611.28002 -2609.21064 -2610.96698 0.89737 -0.07823 -0.51560
Local ************************118106.58451 -46.65637 -567.66718 286.24135
n-local -801.89254 -794.27040 -778.12120 -8.66463 -1.09511 -2.02318
augment 337.13446 330.74223 328.80232 -0.51147 0.24244 2.70501
Kinetic 10562.99785 10460.32421 10427.41105 -10.32697 2.48597 41.04380
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.2300381 -25.0078449 -41.3192790 6.6525141 0.1918924 1.1315088
in kB -10.9693076 -18.0116911 -29.7598651 4.7914176 0.1382089 0.8149598
external PRESSURE = -19.5802879 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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-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.383E-03 -.416E-03 0.168E-02
-.775E+02 -.454E+02 0.116E+03 0.956E+02 0.568E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.372E-03 -.111E-03 -.178E-02
-.326E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.383E-03 -.129E-03 -.524E-03
-.623E+02 -.105E+03 -.482E+03 0.704E+02 0.130E+03 0.476E+03 -.812E+01 -.243E+02 0.532E+01 -.903E-03 -.791E-03 -.679E-03
-.740E-01 0.700E+02 0.696E+03 0.494E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.233E-03 -.446E-04 0.777E-03
0.886E+01 0.617E+02 -.125E+03 -.131E+02 -.774E+02 0.111E+03 0.532E+01 0.154E+02 0.123E+02 -.918E-03 -.357E-03 -.161E-02
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.610E-03 -.328E-03 0.884E-03
-.233E+01 -.147E+03 -.322E+03 -.479E+01 0.168E+03 0.336E+03 0.713E+01 -.211E+02 -.140E+02 0.917E-04 -.246E-03 -.182E-02
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.837E-03 0.392E-04 -.109E-02
0.227E+02 0.223E+03 -.891E+03 -.290E+02 -.247E+03 0.906E+03 0.633E+01 0.240E+02 -.147E+02 0.349E-03 0.314E-03 -.591E-05
-.146E+02 -.618E+02 0.290E+03 0.181E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 0.522E-04 0.337E-04 -.123E-02
0.813E+02 0.119E+03 -.991E+03 -.942E+02 -.122E+03 0.102E+04 0.128E+02 0.257E+01 -.287E+02 0.376E-03 0.179E-03 0.657E-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 -.276E-03 -.234E-03 0.236E-02
0.444E+02 -.573E+02 -.112E+03 -.555E+02 0.696E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 0.184E-03 0.163E-04 -.222E-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 -.503E-03 0.185E-04 0.171E-03
0.121E+02 0.347E+01 -.492E+03 -.134E+02 -.181E+02 0.481E+03 0.126E+01 0.147E+02 0.107E+02 -.579E-03 0.346E-03 -.115E-02
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.452E-03 0.506E-03 0.174E-02
-.606E+02 -.363E+02 0.809E+02 0.757E+02 0.483E+02 -.938E+02 -.151E+02 -.119E+02 0.129E+02 -.410E-03 0.191E-03 -.173E-02
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.407E-03 0.178E-03 -.525E-03
-.106E+03 0.606E+02 -.644E+03 0.125E+03 -.685E+02 0.651E+03 -.185E+02 0.789E+01 -.767E+01 -.596E-03 0.503E-03 -.843E-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 0.265E-03 0.258E-03 0.631E-03
0.485E+02 0.640E+02 -.180E+03 -.625E+02 -.773E+02 0.165E+03 0.130E+02 0.135E+02 0.174E+02 -.728E-03 0.368E-03 -.169E-02
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.848E-03 0.285E-03 0.644E-03
0.276E+02 0.169E+02 -.389E+03 -.378E+02 -.104E+02 0.402E+03 0.102E+02 -.657E+01 -.122E+02 0.283E-04 0.293E-03 -.170E-02
-.358E+02 0.230E+02 0.127E+03 0.455E+02 -.304E+02 -.113E+03 -.969E+01 0.738E+01 -.145E+02 -.737E-03 -.429E-04 -.118E-02
0.887E+02 -.115E+03 -.653E+03 -.108E+03 0.115E+03 0.634E+03 0.196E+02 -.563E+00 0.192E+02 0.111E-02 -.646E-03 0.305E-03
-.235E+02 -.525E+02 0.302E+03 0.292E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.849E-04 0.669E-04 -.109E-02
0.184E+02 -.125E+03 -.862E+03 0.992E+01 0.105E+03 0.862E+03 -.284E+02 0.207E+02 0.427E-01 -.380E-05 -.427E-03 0.147E-02
0.852E+02 0.920E+02 -.918E+03 -.944E+02 -.957E+02 0.932E+03 0.918E+01 0.363E+01 -.140E+02 0.504E-03 -.829E-03 0.137E-02
0.135E+02 -.233E+02 -.509E+03 -.344E+02 0.496E+02 0.502E+03 0.209E+02 -.263E+02 0.683E+01 0.106E-02 -.743E-03 -.851E-03
-.779E+02 -.169E+03 -.945E+03 0.107E+03 0.163E+03 0.970E+03 -.287E+02 0.610E+01 -.254E+02 -.304E-03 0.297E-03 0.616E-03
-.119E+03 0.662E+01 -.920E+03 0.142E+03 0.243E+02 0.930E+03 -.229E+02 -.309E+02 -.102E+02 -.741E-03 -.113E-02 0.135E-02
0.718E+02 -.146E+03 -.680E+03 -.836E+02 0.167E+03 0.653E+03 0.118E+02 -.218E+02 0.269E+02 -.874E-03 0.295E-03 -.632E-04
-.111E+03 0.107E+03 -.920E+03 0.108E+03 -.144E+03 0.931E+03 0.285E+01 0.365E+02 -.118E+02 0.335E-03 -.117E-02 0.162E-02
0.154E+03 -.135E+03 -.845E+03 -.185E+03 0.155E+03 0.828E+03 0.309E+02 -.201E+02 0.170E+02 0.340E-04 -.838E-03 0.210E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.192E-03 0.352E-03 0.200E-03
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.267E-04 -.111E-03 0.274E-03
-.198E+02 -.467E+02 0.140E+03 0.229E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.133E-03 0.122E-03 0.237E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.747E-05 0.470E-04 0.225E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.331E-04 0.447E-05 0.254E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.741E-04 -.126E-03 0.335E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.788E-04 -.458E-04 0.333E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.753E-04 0.877E-04 0.323E-03
-.278E+02 0.396E+02 -.285E+02 0.331E+02 -.430E+02 0.238E+02 -.529E+01 0.334E+01 0.464E+01 0.129E-03 -.687E-04 -.236E-03
0.452E+02 0.540E+02 -.941E+02 -.509E+02 -.587E+02 0.907E+02 0.575E+01 0.462E+01 0.342E+01 -.791E-04 0.129E-03 -.478E-04
0.496E+02 -.741E+02 -.147E+03 -.547E+02 0.806E+02 0.147E+03 0.507E+01 -.652E+01 0.417E+00 0.479E-04 0.246E-04 0.880E-04
-.259E+02 0.746E+02 -.160E+03 0.281E+02 -.825E+02 0.160E+03 -.222E+01 0.781E+01 -.330E+00 -.732E-04 -.922E-04 0.191E-03
0.229E+02 -.684E+01 -.193E+03 -.272E+02 0.446E+01 0.200E+03 0.433E+01 0.238E+01 -.638E+01 -.429E-03 -.214E-03 0.508E-03
-.758E+02 -.541E+02 -.162E+03 0.820E+02 0.596E+02 0.163E+03 -.610E+01 -.552E+01 -.123E+01 -.208E-03 -.386E-03 0.192E-03
-.688E+01 -.519E+01 -.196E+03 0.909E+01 0.442E+01 0.204E+03 -.218E+01 0.746E+00 -.798E+01 -.645E-04 -.104E-03 -.666E-04
0.356E+02 -.748E+02 -.204E+03 -.377E+02 0.796E+02 0.210E+03 0.216E+01 -.497E+01 -.629E+01 -.491E-04 0.260E-03 0.651E-03
-----------------------------------------------------------------------------------------------
-.931E+02 -.845E+02 0.476E+02 -.341E-12 -.995E-13 0.207E-11 0.931E+02 0.845E+02 -.476E+02 0.213E-02 -.683E-02 -.321E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.040961 0.012448 0.034506
3.58065 1.22216 7.20237 -0.057109 -0.053123 0.027885
2.95721 0.87638 14.27826 0.014019 0.003197 -0.009723
0.91763 3.88766 3.51309 -0.025235 -0.008130 0.093734
0.84938 3.73618 10.84339 -0.206278 0.288385 -0.639684
3.36384 3.62790 5.36278 0.018603 0.007456 0.075262
3.31972 3.42024 12.58502 -0.032243 -0.005549 0.033707
1.19462 6.16473 8.95528 -0.035762 -0.152186 0.102256
3.63807 6.09720 7.19090 0.027305 0.019255 0.109045
3.07227 5.83496 14.37252 -0.047772 -0.028529 -0.072222
1.04515 8.74535 3.44062 0.021329 -0.006363 0.100412
0.79931 8.55019 10.86674 0.189093 -0.001240 -0.056715
3.44327 8.50887 5.35962 -0.006104 -0.041744 0.106839
3.29962 8.20754 12.61656 0.027345 0.009943 -0.026374
6.02722 1.70194 9.06670 0.054084 -0.094004 -0.217585
8.41137 0.97806 7.22696 0.065644 0.004127 0.011316
7.90448 1.20317 14.46106 0.004716 0.026500 0.014487
5.75312 3.60997 3.48643 0.012612 0.015672 0.093453
5.78579 4.15253 10.80634 -0.182083 0.884725 -0.323382
8.19149 3.40094 5.38287 0.024580 0.005841 0.093800
8.10360 3.45155 12.56284 -0.008566 0.048727 0.003573
6.09912 6.62892 9.02959 -0.064183 -0.056932 0.126860
8.47371 5.90592 7.15372 -0.010494 0.033126 0.086898
7.93881 6.42237 15.31567 0.018061 0.030264 -0.001794
5.82431 8.48726 3.46446 -0.002749 0.014496 0.093709
5.68854 9.02657 10.85883 0.324745 -0.647398 0.516205
8.28989 8.29991 5.31138 0.006699 -0.008520 0.133828
8.12688 8.35121 12.77752 0.027813 -0.036140 0.019058
9.39566 3.80035 15.24162 -0.036646 0.012749 -0.014036
5.28971 2.13823 15.31395 0.004525 -0.012066 -0.045021
6.10351 4.71145 16.92412 0.039887 0.075786 0.096843
0.63546 0.18203 2.42785 -0.013044 -0.007377 -0.033179
0.73207 0.31376 10.27931 -0.130889 0.033689 -0.130380
2.87554 2.37976 6.29488 -0.006486 0.043746 -0.024107
2.98226 1.84255 12.95087 0.017051 -0.021951 0.028995
1.44258 2.65182 2.52740 0.007092 0.005252 -0.043997
1.45982 2.72874 9.72879 -0.025957 -0.073286 -0.039361
4.01271 4.80434 6.28263 0.006933 -0.111117 -0.061244
3.43379 4.31352 13.94680 0.001085 -0.023969 -0.018275
4.47080 3.04400 4.31939 0.059708 -0.023209 -0.055003
4.30768 3.68722 11.26732 -0.496220 -0.663766 1.338054
2.10813 4.27747 4.56105 -0.071973 0.018712 -0.059035
1.86447 3.95683 12.05522 0.005450 -0.003010 -0.002803
2.54297 0.71836 8.35384 0.042876 0.000508 -0.028686
1.46265 0.73208 14.91948 0.015718 0.006395 -0.006887
0.07447 1.44374 7.88135 -0.019375 0.030153 -0.045502
8.72694 2.26963 15.41585 -0.013179 0.006307 -0.005164
0.43282 5.10407 2.57692 0.003471 -0.001225 -0.021536
0.62879 5.16990 10.11027 -0.216966 0.100619 -0.313921
2.94232 7.26556 6.29074 -0.023890 0.084242 -0.069866
3.60957 6.70496 13.09685 0.013736 -0.012254 -0.019902
1.55355 7.46494 2.50534 0.000803 -0.013798 -0.035829
1.34154 7.61766 9.66182 -0.022220 0.087106 0.083012
4.04763 9.70253 6.29233 0.017229 -0.064327 -0.046798
3.62575 9.19832 13.86762 -0.005817 0.030161 0.031779
4.58206 7.92083 4.35471 0.066098 0.006908 -0.047205
4.22387 8.51366 11.33720 0.420511 0.303659 -0.532653
2.21342 9.14452 4.50882 -0.071666 0.020136 -0.059697
1.75427 8.47881 12.18295 -0.031667 0.012113 -0.024582
2.63791 5.65983 8.40368 0.019069 0.020278 -0.052903
0.21787 6.29261 7.66720 0.007423 0.045587 -0.049620
9.09110 5.32618 15.86836 0.023767 -0.032233 -0.005993
5.37499 9.65934 2.45523 0.032510 -0.019987 -0.030576
5.54627 0.81586 10.35004 0.084886 -0.039542 0.233680
7.90330 1.93310 6.01566 -0.023142 0.065825 -0.033366
7.60252 1.96259 13.03342 -0.010046 -0.030887 0.007168
6.27660 2.34148 2.54339 -0.003081 -0.009465 -0.037243
6.35765 3.19769 9.61702 0.056790 -0.046360 0.196641
8.50401 4.36893 6.64983 -0.002651 -0.109422 -0.089317
8.90805 4.20064 13.73620 0.000814 -0.000050 0.000989
9.43985 3.24281 4.36181 0.097432 -0.017832 -0.078608
9.16057 3.21527 11.41894 1.105708 -0.295084 -1.734484
6.91752 3.98328 4.56456 -0.073648 0.020872 -0.056215
6.81744 4.26433 12.05899 0.012690 -0.009085 0.011032
7.33201 0.98390 8.43668 -0.098618 0.031603 0.060582
6.49549 0.97442 15.28526 0.017467 -0.007675 -0.013732
4.89063 1.84584 7.92346 0.036364 0.016905 0.048237
3.83094 1.45779 15.54215 -0.029516 -0.024900 -0.008849
5.33828 4.79881 2.48351 0.016332 0.009929 -0.050629
5.66636 5.67604 10.26968 -0.183107 0.020692 -0.319037
7.98832 6.81285 5.89714 -0.018585 0.074603 -0.068768
8.00976 7.01485 13.75916 0.001458 0.024709 0.001609
6.31671 7.20436 2.52549 0.008258 -0.000625 -0.032235
6.25662 8.12866 9.63391 -0.011071 0.112105 -0.056459
8.60621 9.23844 6.60336 0.006143 -0.078445 -0.064863
8.60381 9.54269 13.91786 0.007598 0.018702 -0.017457
9.53717 8.16664 4.29089 0.095703 -0.003811 -0.076149
9.06503 8.10797 11.39279 -0.942022 0.211965 1.976043
7.01990 8.89665 4.49628 -0.082891 0.053066 -0.079375
6.69357 8.85782 12.17059 0.006324 0.013017 0.012941
7.50172 6.09504 8.43550 0.005565 -0.018217 -0.031919
6.55419 5.59340 15.59968 0.007307 0.005781 -0.021696
5.00684 6.67406 7.83667 -0.034938 0.013697 -0.085766
3.89313 6.03008 15.75404 -0.018128 0.239749 0.345526
5.48069 3.28902 16.42241 -0.006639 -0.077162 -0.023723
5.28891 2.71467 13.76697 0.005740 0.000376 0.013550
8.13061 7.64604 16.39436 -0.011873 0.010239 -0.009135
1.17984 3.57378 15.73500 0.004630 0.013768 0.007291
1.52481 6.33709 14.54863 -0.013371 0.015499 -0.014768
7.40506 4.24156 17.83282 0.020430 -0.044922 0.001909
5.10570 5.54032 17.94851 0.032855 -0.026889 -0.048217
0.94317 1.12583 2.52410 -0.000668 -0.005223 0.006046
1.88421 2.93589 1.71068 0.007108 -0.012277 0.020168
0.87289 5.99837 2.57787 -0.000305 -0.008113 0.011529
1.98471 7.71363 1.67129 0.001341 -0.009699 0.035011
5.71013 0.85173 2.54231 0.001337 -0.014405 -0.011698
6.65283 2.60701 1.68821 0.002198 -0.006561 0.025709
5.71277 5.72099 2.54868 0.005655 -0.006749 0.008950
6.70632 7.45709 1.67235 0.008117 -0.012021 0.031541
5.96964 2.27886 13.20597 0.005891 0.022045 0.005606
0.78446 0.17677 14.48570 -0.002383 0.000805 -0.005528
7.52191 8.40073 16.31825 0.028848 -0.004994 0.013011
1.42599 2.62563 15.76090 0.015986 -0.014082 0.001410
1.02092 6.03212 15.32975 -0.026095 0.003839 -0.007263
8.09896 4.90746 17.96558 0.055404 -0.003712 -0.006075
5.38391 5.43639 18.87290 0.021985 -0.019884 0.033563
3.61348 6.62449 16.47105 0.072360 -0.166531 -0.211436
-----------------------------------------------------------------------------------
total drift: -0.030308 -0.018543 0.031791
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5970031015 eV
energy without entropy= -846.7477019410 energy(sigma->0) = -846.64723605
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.982 0.499 2.111
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 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.996 0.510 2.139
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 2.163
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.933 0.458 2.008
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.503 2.084
27 0.617 0.981 0.519 2.116
28 0.598 0.885 0.427 1.910
29 0.622 0.948 0.467 2.036
30 0.625 0.973 0.493 2.090
31 0.622 0.952 0.472 2.046
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 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
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 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.951 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 4.199
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 2.962 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 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.005 4.198
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.968 0.006 4.214
93 1.230 3.008 0.005 4.243
94 1.240 2.977 0.010 4.227
95 1.229 3.003 0.005 4.236
96 1.247 2.976 0.011 4.234
97 1.244 2.954 0.011 4.208
98 1.247 2.956 0.011 4.214
99 1.245 2.958 0.010 4.214
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 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.160
116 0.155 0.006 0.000 0.161
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.15 239.31 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): 1066.676
User time (sec): 859.519
System time (sec): 207.157
Elapsed time (sec): 1067.147
Maximum memory used (kb): 947640.
Average memory used (kb): N/A
Minor page faults: 327252
Major page faults: 0
Voluntary context switches: 25213