iterations/neb0_image09_iter80_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 03:34:21
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- 39 1.62 94 1.63 51 1.64 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.659 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
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 0.627 0.483 0.723- 95 1.64 101 1.65 100 1.65 92 1.65
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.189 0.553- 3 1.64 7 1.65
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 0.895 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 1.64
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 0.871 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 0.202 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.431 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.58 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.438 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.666 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 0.980 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.673 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 0.620 0.673- 117 0.96 10 1.63
95 0.563 0.337 0.701- 30 1.61 31 1.64
96 0.543 0.279 0.588- 110 0.98 30 1.65
97 0.835 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 1.65
101 0.524 0.568 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 0.080 0.018 0.618- 45 0.98
112 0.772 0.862 0.697- 97 0.97
113 0.147 0.270 0.673- 98 0.98
114 0.104 0.619 0.654- 99 0.98
115 0.832 0.504 0.767- 100 0.97
116 0.553 0.558 0.806- 101 0.97
117 0.371 0.679 0.703- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.303485180 0.089916200 0.609430460
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340619290 0.350897730 0.537248810
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.314887980 0.598680870 0.613327950
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338598290 0.842384280 0.538503660
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811064240 0.123677120 0.617323430
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831637000 0.354387380 0.536228460
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814820810 0.659396950 0.653780280
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834057940 0.857036750 0.545432930
0.964131010 0.390223630 0.650573250
0.542762670 0.219448620 0.653625340
0.626937730 0.483481240 0.722561610
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306039340 0.188968490 0.552781570
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352201770 0.442545930 0.595297540
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191385200 0.406022070 0.514564160
0.260968990 0.073721060 0.356579720
0.150027140 0.075088890 0.636814190
0.007642540 0.148162020 0.336411780
0.895483280 0.233173620 0.658056040
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.370016910 0.687942040 0.558847010
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372074970 0.943990250 0.592013570
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.179927360 0.870614100 0.520001550
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933069700 0.546742830 0.677319220
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780083950 0.201524720 0.556389430
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914111680 0.431255880 0.586309050
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699650110 0.437638340 0.514743380
0.752439570 0.100971920 0.360115750
0.666480530 0.100102490 0.652416510
0.501895550 0.189427200 0.338209490
0.392883800 0.149821630 0.663385130
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822024800 0.720073120 0.587351810
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883021130 0.979559340 0.594073730
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686972620 0.909119560 0.519508810
0.769855280 0.625497020 0.360065400
0.672786670 0.574363960 0.666023710
0.513820880 0.684917630 0.334504850
0.399676830 0.619615910 0.672632970
0.562620690 0.337374050 0.700998250
0.542577110 0.278636770 0.587699500
0.834616750 0.784840750 0.699815110
0.121128350 0.366972400 0.671652340
0.156255990 0.650343740 0.620903530
0.760360480 0.435378990 0.761322590
0.523932340 0.568180820 0.766125870
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
0.612545060 0.234238960 0.563740750
0.080307050 0.018092860 0.618291820
0.772389500 0.862371090 0.696717160
0.146571310 0.269642650 0.672772520
0.104400740 0.619221840 0.654243750
0.831708960 0.503731190 0.766855810
0.552694390 0.557871220 0.805631130
0.370716810 0.678988870 0.702841520
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
0.30348518 0.08991620 0.60943046
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34061929 0.35089773 0.53724881
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31488798 0.59868087 0.61332795
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33859829 0.84238428 0.53850366
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81106424 0.12367712 0.61732343
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83163700 0.35438738 0.53622846
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81482081 0.65939695 0.65378028
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83405794 0.85703675 0.54543293
0.96413101 0.39022363 0.65057325
0.54276267 0.21944862 0.65362534
0.62693773 0.48348124 0.72256161
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30603934 0.18896849 0.55278157
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35220177 0.44254593 0.59529754
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19138520 0.40602207 0.51456416
0.26096899 0.07372106 0.35657972
0.15002714 0.07508889 0.63681419
0.00764254 0.14816202 0.33641178
0.89548328 0.23317362 0.65805604
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37001691 0.68794204 0.55884701
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37207497 0.94399025 0.59201357
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.17992736 0.87061410 0.52000155
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93306970 0.54674283 0.67731922
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78008395 0.20152472 0.55638943
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91411168 0.43125588 0.58630905
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69965011 0.43763834 0.51474338
0.75243957 0.10097192 0.36011575
0.66648053 0.10010249 0.65241651
0.50189555 0.18942720 0.33820949
0.39288380 0.14982163 0.66338513
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82202480 0.72007312 0.58735181
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88302113 0.97955934 0.59407373
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68697262 0.90911956 0.51950881
0.76985528 0.62549702 0.36006540
0.67278667 0.57436396 0.66602371
0.51382088 0.68491763 0.33450485
0.39967683 0.61961591 0.67263297
0.56262069 0.33737405 0.70099825
0.54257711 0.27863677 0.58769950
0.83461675 0.78484075 0.69981511
0.12112835 0.36697240 0.67165234
0.15625599 0.65034374 0.62090353
0.76036048 0.43537899 0.76132259
0.52393234 0.56818082 0.76612587
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
0.61254506 0.23423896 0.56374075
0.08030705 0.01809286 0.61829182
0.77238950 0.86237109 0.69671716
0.14657131 0.26964265 0.67277252
0.10440074 0.61922184 0.65424375
0.83170896 0.50373119 0.76685581
0.55269439 0.55787122 0.80563113
0.37071681 0.67898887 0.70284152
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95725671 0.87617223 14.27754180
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31910336 3.41925977 12.58649320
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.06836924 5.83373798 14.36885095
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.29941009 8.20846199 12.61589143
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90326950 1.20514943 14.46245577
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10373705 3.45326403 12.56258877
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93987472 6.42537489 15.31655519
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12732747 8.35124034 12.77822815
9.39480108 3.80246392 15.24142192
5.28885314 2.13837758 15.31292531
6.10908186 4.71119592 16.92794218
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98214526 1.84136944 12.95038973
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43196675 4.31230916 13.94644027
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86491863 3.95640898 12.05504448
2.54296535 0.71836160 8.35383557
1.46191246 0.73169017 14.91907906
0.07447136 1.44373813 7.88134753
8.72587563 2.27211837 15.41672633
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.60556318 6.70352738 13.09248892
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62561757 9.19854307 13.86950447
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75326977 8.48354239 12.18242991
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09212974 5.32763709 15.86801794
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60138764 1.96372136 13.03491352
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90739673 4.20229530 13.73586080
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81761456 4.26448803 12.05924319
7.33201195 0.98390270 8.43667655
6.49439956 0.97543070 15.28460522
4.89063085 1.84583925 7.92346370
3.82838547 1.45990991 15.54157454
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01007270 7.01662290 13.76029025
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60444046 9.54513967 13.91776924
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69408104 8.85875191 12.17088616
7.50171620 6.09504312 8.43549697
6.55584860 5.59678622 15.60339035
5.00683508 6.67405656 7.83667258
3.89457893 6.03773570 15.75822998
5.48235604 3.28748070 16.42276268
5.28704498 2.71512585 13.76843582
8.13277269 7.64773942 16.39504446
1.18031340 3.57589650 15.73525609
1.52260837 6.33715751 14.54632921
7.40919583 4.24247220 17.83602202
5.10536438 5.53653573 17.94855172
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
5.96883508 2.28249938 13.20713789
0.78253759 0.17630262 14.48514291
7.52641045 8.40321986 16.32246667
1.42823775 2.62748427 15.76149931
1.01731422 6.03389576 15.32741322
8.10443825 4.90851791 17.96565252
5.38563100 5.43607569 18.87406831
3.61238323 6.61628483 16.46594622
--------------------------------------------------------------------------------------------------------
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) : 0.4223983E+04 (-0.2387686E+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 = 46138.11911745
-Hartree energ DENC = -76243.36939983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92942522
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00897901
eigenvalues EBANDS = -1943.76520907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.98282917 eV
energy without entropy = 4223.97385017 energy(sigma->0) = 4223.97983617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4654361E+04 (-0.4555882E+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 = 46138.11911745
-Hartree energ DENC = -76243.36939983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92942522
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02002341
eigenvalues EBANDS = -6598.13742723
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.37834458 eV
energy without entropy = -430.39836799 energy(sigma->0) = -430.38501905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126525E+03 (-0.5104919E+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 = 46138.11911745
-Hartree energ DENC = -76243.36939983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92942522
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18949149
eigenvalues EBANDS = -7110.95936844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.03081771 eV
energy without entropy = -943.22030920 energy(sigma->0) = -943.09398154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222379E+02 (-0.1217882E+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 = 46138.11911745
-Hartree energ DENC = -76243.36939983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92942522
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19325784
eigenvalues EBANDS = -7123.18692337
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.25460629 eV
energy without entropy = -955.44786414 energy(sigma->0) = -955.31902557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4024572E+00 (-0.4019238E+00)
number of electron 560.0000390 magnetization
augmentation part 51.8822742 magnetization
Broyden mixing:
rms(total) = 0.81251E+01 rms(broyden)= 0.81195E+01
rms(prec ) = 0.84376E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -76243.36939983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92942522
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19310506
eigenvalues EBANDS = -7123.58922777
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.65706346 eV
energy without entropy = -955.85016853 energy(sigma->0) = -955.72143182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1080225E+03 (-0.4716837E+02)
number of electron 560.0000329 magnetization
augmentation part 42.2411025 magnetization
Broyden mixing:
rms(total) = 0.37620E+01 rms(broyden)= 0.37596E+01
rms(prec ) = 0.37954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -77566.70584643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79365560
PAW double counting = 45905.80318272 -45509.17132568
entropy T*S EENTRO = 0.06497746
eigenvalues EBANDS = -5752.25549556
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.63456346 eV
energy without entropy = -847.69954092 energy(sigma->0) = -847.65622261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5481366E+00 (-0.1465621E+01)
number of electron 560.0000327 magnetization
augmentation part 41.5598545 magnetization
Broyden mixing:
rms(total) = 0.14743E+01 rms(broyden)= 0.14740E+01
rms(prec ) = 0.15046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
1.2828 1.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -77786.18001999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.94086536
PAW double counting = 65534.34840498 -65137.39663645
entropy T*S EENTRO = 0.10728455
eigenvalues EBANDS = -5543.74261372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08642682 eV
energy without entropy = -847.19371137 energy(sigma->0) = -847.12218834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3469224E+00 (-0.1634208E+00)
number of electron 560.0000329 magnetization
augmentation part 41.7750176 magnetization
Broyden mixing:
rms(total) = 0.60786E+00 rms(broyden)= 0.60778E+00
rms(prec ) = 0.62645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
1.0709 1.0709 2.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -77901.38283111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.97253536
PAW double counting = 75801.74854673 -75404.83154378
entropy T*S EENTRO = 0.05285542
eigenvalues EBANDS = -5432.13535544
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73950438 eV
energy without entropy = -846.79235980 energy(sigma->0) = -846.75712286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.9680019E-01 (-0.6762985E-01)
number of electron 560.0000330 magnetization
augmentation part 41.7042623 magnetization
Broyden mixing:
rms(total) = 0.13284E+00 rms(broyden)= 0.13270E+00
rms(prec ) = 0.14709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
2.4662 1.1648 1.1154 0.9001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -78021.45089971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.25471947
PAW double counting = 83033.18054700 -82636.82349545
entropy T*S EENTRO = 0.07800199
eigenvalues EBANDS = -5316.71786593
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64270419 eV
energy without entropy = -846.72070618 energy(sigma->0) = -846.66870486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.2100164E-01 (-0.1536161E-01)
number of electron 560.0000330 magnetization
augmentation part 41.6703516 magnetization
Broyden mixing:
rms(total) = 0.13194E+00 rms(broyden)= 0.13150E+00
rms(prec ) = 0.15523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2362
2.4778 1.2905 1.0433 0.8940 0.4752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -78050.85556623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17571855
PAW double counting = 83194.42036922 -82798.06573418
entropy T*S EENTRO = 0.12308015
eigenvalues EBANDS = -5288.25585850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62170255 eV
energy without entropy = -846.74478270 energy(sigma->0) = -846.66272927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3705
total energy-change (2. order) : 0.1583359E-01 (-0.1040609E-01)
number of electron 560.0000328 magnetization
augmentation part 41.6665634 magnetization
Broyden mixing:
rms(total) = 0.11299E+00 rms(broyden)= 0.11231E+00
rms(prec ) = 0.12627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1639
2.5330 1.2393 1.0881 0.9232 0.9232 0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -78058.16630958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27736997
PAW double counting = 83081.20668564 -82684.82004992
entropy T*S EENTRO = 0.13449192
eigenvalues EBANDS = -5281.07434544
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60586896 eV
energy without entropy = -846.74036089 energy(sigma->0) = -846.65069960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3813
total energy-change (2. order) : 0.4385059E-02 (-0.1146984E-01)
number of electron 560.0000329 magnetization
augmentation part 41.6728304 magnetization
Broyden mixing:
rms(total) = 0.72795E-01 rms(broyden)= 0.72377E-01
rms(prec ) = 0.93258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
2.5447 1.8019 1.0140 1.0140 1.0036 0.4699 0.3015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -78069.22922212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41015742
PAW double counting = 83049.52264654 -82653.09696637
entropy T*S EENTRO = 0.13575396
eigenvalues EBANDS = -5270.18014177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60148390 eV
energy without entropy = -846.73723786 energy(sigma->0) = -846.64673522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.4362170E-02 (-0.1384224E-01)
number of electron 560.0000328 magnetization
augmentation part 41.6734106 magnetization
Broyden mixing:
rms(total) = 0.99417E-01 rms(broyden)= 0.98709E-01
rms(prec ) = 0.12302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0436
2.5671 1.5126 1.0779 1.0779 1.0630 0.4672 0.3655 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -78081.09894137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55085939
PAW double counting = 82761.08391576 -82364.59758843
entropy T*S EENTRO = 0.14235300
eigenvalues EBANDS = -5258.51400853
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59712173 eV
energy without entropy = -846.73947474 energy(sigma->0) = -846.64457273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) : 0.1214840E-01 (-0.6427190E-02)
number of electron 560.0000328 magnetization
augmentation part 41.6706283 magnetization
Broyden mixing:
rms(total) = 0.31116E-01 rms(broyden)= 0.30228E-01
rms(prec ) = 0.43148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0980
2.4877 2.3143 1.0145 1.0145 1.0271 1.0271 0.3836 0.3836 0.2298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -78085.89497671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58818152
PAW double counting = 82793.95647584 -82397.46996789
entropy T*S EENTRO = 0.14292588
eigenvalues EBANDS = -5253.74390040
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58497333 eV
energy without entropy = -846.72789921 energy(sigma->0) = -846.63261529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3134146E-03 (-0.2260502E-02)
number of electron 560.0000328 magnetization
augmentation part 41.6691325 magnetization
Broyden mixing:
rms(total) = 0.46389E-01 rms(broyden)= 0.46176E-01
rms(prec ) = 0.63033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1091
2.5491 2.5491 1.0197 1.0197 1.0556 1.0556 0.7960 0.4321 0.3974 0.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -78101.81153773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70527203
PAW double counting = 82536.14861332 -82139.60941239
entropy T*S EENTRO = 0.14703319
eigenvalues EBANDS = -5238.00154360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58528674 eV
energy without entropy = -846.73231993 energy(sigma->0) = -846.63429781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.2525058E-02 (-0.9615129E-03)
number of electron 560.0000328 magnetization
augmentation part 41.6666376 magnetization
Broyden mixing:
rms(total) = 0.29233E-01 rms(broyden)= 0.29130E-01
rms(prec ) = 0.38159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0868
2.5743 2.5743 1.1408 1.1408 1.0719 1.0719 0.8287 0.4846 0.4245 0.4245
0.2180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -78113.38711498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76712498
PAW double counting = 82463.99445622 -82067.43063642
entropy T*S EENTRO = 0.14724168
eigenvalues EBANDS = -5226.51012162
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58276169 eV
energy without entropy = -846.73000337 energy(sigma->0) = -846.63184225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.3868313E-03 (-0.3895673E-03)
number of electron 560.0000328 magnetization
augmentation part 41.6685093 magnetization
Broyden mixing:
rms(total) = 0.17241E-01 rms(broyden)= 0.17123E-01
rms(prec ) = 0.22581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0639
2.6746 2.4709 1.1980 1.1980 1.1097 1.1097 0.8972 0.5399 0.5399 0.4056
0.4056 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -78119.72220397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77791824
PAW double counting = 82461.82376072 -82065.25002715
entropy T*S EENTRO = 0.14772064
eigenvalues EBANDS = -5220.19660544
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58314852 eV
energy without entropy = -846.73086916 energy(sigma->0) = -846.63238873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1387765E-02 (-0.1761280E-03)
number of electron 560.0000328 magnetization
augmentation part 41.6690796 magnetization
Broyden mixing:
rms(total) = 0.10796E-01 rms(broyden)= 0.10716E-01
rms(prec ) = 0.15703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
3.0682 2.5502 1.3964 1.3964 1.1292 1.1292 0.8495 0.8495 0.7367 0.4746
0.4051 0.4051 0.2178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -78125.44870956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79166701
PAW double counting = 82478.49299877 -82081.91494991
entropy T*S EENTRO = 0.14895145
eigenvalues EBANDS = -5214.49078248
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58453628 eV
energy without entropy = -846.73348773 energy(sigma->0) = -846.63418677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3493815E-02 (-0.2220807E-03)
number of electron 560.0000328 magnetization
augmentation part 41.6685264 magnetization
Broyden mixing:
rms(total) = 0.10633E-01 rms(broyden)= 0.10567E-01
rms(prec ) = 0.14900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1574
3.5581 2.5760 1.7149 1.2496 1.2496 1.0934 0.9565 0.9565 0.6893 0.6893
0.4269 0.4269 0.3992 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -78135.50846023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83155416
PAW double counting = 82467.73842578 -82071.15205517
entropy T*S EENTRO = 0.15075254
eigenvalues EBANDS = -5204.48453562
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58803010 eV
energy without entropy = -846.73878264 energy(sigma->0) = -846.63828094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2807745E-02 (-0.1300758E-03)
number of electron 560.0000328 magnetization
augmentation part 41.6680075 magnetization
Broyden mixing:
rms(total) = 0.64339E-02 rms(broyden)= 0.64109E-02
rms(prec ) = 0.80492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
3.8328 2.6013 2.2135 1.1058 1.1058 1.1005 1.1005 1.0708 0.7375 0.7375
0.5282 0.5007 0.4054 0.4054 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -78141.27130103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84315712
PAW double counting = 82491.27652743 -82094.69130326
entropy T*S EENTRO = 0.15044536
eigenvalues EBANDS = -5198.73465191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59083784 eV
energy without entropy = -846.74128320 energy(sigma->0) = -846.64098629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1846417E-02 (-0.5744354E-04)
number of electron 560.0000328 magnetization
augmentation part 41.6680980 magnetization
Broyden mixing:
rms(total) = 0.61322E-02 rms(broyden)= 0.60838E-02
rms(prec ) = 0.79703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2095
4.3213 2.6308 2.2269 1.2854 1.2854 1.0550 1.0550 1.0114 0.7685 0.7685
0.7261 0.7261 0.4520 0.4110 0.4110 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -78144.33343693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84692334
PAW double counting = 82510.34520314 -82113.76326958
entropy T*S EENTRO = 0.15035087
eigenvalues EBANDS = -5195.67474355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59268426 eV
energy without entropy = -846.74303513 energy(sigma->0) = -846.64280122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1495609E-02 (-0.2694635E-04)
number of electron 560.0000328 magnetization
augmentation part 41.6675951 magnetization
Broyden mixing:
rms(total) = 0.39853E-02 rms(broyden)= 0.39820E-02
rms(prec ) = 0.48963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2864
5.5890 2.6546 2.2977 1.4284 1.4284 0.9688 0.9688 1.0435 0.9899 0.9899
0.7084 0.7084 0.5932 0.4632 0.4095 0.4095 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -78146.76162124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85412036
PAW double counting = 82514.08047541 -82117.50167686
entropy T*S EENTRO = 0.15070978
eigenvalues EBANDS = -5193.25247577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59417987 eV
energy without entropy = -846.74488965 energy(sigma->0) = -846.64441646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) :-0.9094070E-03 (-0.1061383E-04)
number of electron 560.0000328 magnetization
augmentation part 41.6674159 magnetization
Broyden mixing:
rms(total) = 0.21136E-02 rms(broyden)= 0.20941E-02
rms(prec ) = 0.25902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3368
6.3083 2.6537 2.5348 1.4019 1.4019 1.3320 1.0449 1.0449 1.0146 0.8427
0.8427 0.7630 0.7630 0.6181 0.4587 0.4099 0.4099 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -78148.38017948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85576647
PAW double counting = 82516.50229727 -82119.92415181
entropy T*S EENTRO = 0.15067493
eigenvalues EBANDS = -5191.63578509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59508928 eV
energy without entropy = -846.74576420 energy(sigma->0) = -846.64531425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.5191731E-03 (-0.8533973E-05)
number of electron 560.0000328 magnetization
augmentation part 41.6674283 magnetization
Broyden mixing:
rms(total) = 0.14882E-02 rms(broyden)= 0.14779E-02
rms(prec ) = 0.18306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
6.8317 2.7534 2.4438 2.1778 1.2313 1.2313 1.1373 1.1373 0.9547 0.9547
0.9090 0.7267 0.7267 0.7560 0.6496 0.2177 0.4101 0.4101 0.4572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -78148.84480190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85314998
PAW double counting = 82520.65933885 -82124.08193698
entropy T*S EENTRO = 0.15037491
eigenvalues EBANDS = -5191.16802176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59560845 eV
energy without entropy = -846.74598336 energy(sigma->0) = -846.64573342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.2692787E-03 (-0.2748707E-05)
number of electron 560.0000328 magnetization
augmentation part 41.6675990 magnetization
Broyden mixing:
rms(total) = 0.95677E-03 rms(broyden)= 0.95386E-03
rms(prec ) = 0.10839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3839
7.0701 3.0414 2.5288 1.7469 1.7469 1.1334 1.1334 1.0971 1.0971 0.9717
0.9717 0.7347 0.7347 0.7773 0.7773 0.6200 0.2177 0.4100 0.4100 0.4580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -78149.10068025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85216276
PAW double counting = 82519.97606397 -82123.39839661
entropy T*S EENTRO = 0.15032535
eigenvalues EBANDS = -5190.91164138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59587773 eV
energy without entropy = -846.74620307 energy(sigma->0) = -846.64598618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1000445E-03 (-0.8227666E-06)
number of electron 560.0000328 magnetization
augmentation part 41.6675399 magnetization
Broyden mixing:
rms(total) = 0.84956E-03 rms(broyden)= 0.84837E-03
rms(prec ) = 0.10586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4261
7.3570 3.2688 2.5603 1.9791 1.9791 1.3008 1.3008 1.1127 1.1127 0.9593
0.9593 0.7420 0.7420 0.8351 0.8351 0.7775 0.6317 0.2177 0.4578 0.4101
0.4101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -78149.14617038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85249438
PAW double counting = 82521.05944241 -82124.48230464
entropy T*S EENTRO = 0.15025242
eigenvalues EBANDS = -5190.86598040
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59597777 eV
energy without entropy = -846.74623019 energy(sigma->0) = -846.64606191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7208320E-04 (-0.9296196E-06)
number of electron 560.0000328 magnetization
augmentation part 41.6674770 magnetization
Broyden mixing:
rms(total) = 0.30439E-03 rms(broyden)= 0.30067E-03
rms(prec ) = 0.39130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
7.8351 3.7321 2.5181 2.5181 1.5891 1.5891 1.2854 1.2854 1.0390 1.0390
0.9429 0.9429 0.7412 0.7412 0.9018 0.7986 0.7986 0.6265 0.2177 0.4101
0.4101 0.4578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -78149.22426231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85332787
PAW double counting = 82520.86177701 -82124.28469902
entropy T*S EENTRO = 0.15027947
eigenvalues EBANDS = -5190.78876132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59604985 eV
energy without entropy = -846.74632932 energy(sigma->0) = -846.64614301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3387021E-04 (-0.4130139E-06)
number of electron 560.0000328 magnetization
augmentation part 41.6674760 magnetization
Broyden mixing:
rms(total) = 0.34558E-03 rms(broyden)= 0.34369E-03
rms(prec ) = 0.39085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
7.9136 3.8135 2.5851 2.5851 1.5941 1.5941 1.3652 1.3652 1.0859 1.0859
0.9499 0.9499 0.7422 0.7422 0.8589 0.7926 0.7926 0.7349 0.6281 0.2177
0.4578 0.4101 0.4101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -78149.23083563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85311909
PAW double counting = 82519.35471733 -82122.77732520
entropy T*S EENTRO = 0.15023629
eigenvalues EBANDS = -5190.78228403
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59608372 eV
energy without entropy = -846.74632001 energy(sigma->0) = -846.64616249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.4968235E-05 (-0.1646251E-06)
number of electron 560.0000328 magnetization
augmentation part 41.6674760 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.11911745
-Hartree energ DENC = -78149.22618149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85294040
PAW double counting = 82519.15049742 -82122.57301506
entropy T*S EENTRO = 0.15020236
eigenvalues EBANDS = -5190.78682076
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59608869 eV
energy without entropy = -846.74629105 energy(sigma->0) = -846.64615615
--------------------------------------------------------------------------------------------------------
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 -90.0891 2 -90.1097 3 -90.1469 4 -89.9223 5 -89.9667
6 -90.1064 7 -90.2666 8 -90.0505 9 -90.0658 10 -89.6148
11 -89.9220 12 -90.2115 13 -90.1043 14 -90.0130 15 -90.2154
16 -90.0713 17 -90.9555 18 -89.9262 19 -90.1842 20 -90.0756
21 -90.2482 22 -90.0111 23 -89.9997 24 -90.5337 25 -89.9272
26 -90.3310 27 -90.0875 28 -91.0798 29 -90.6498 30 -90.4008
31 -90.1268 32 -75.4766 33 -76.0689 34 -75.9857 35 -76.0201
36 -76.4709 37 -75.9473 38 -75.9809 39 -75.6583 40 -75.9883
41 -76.1267 42 -76.0094 43 -75.7398 44 -75.9701 45 -76.2275
46 -75.9459 47 -76.4792 48 -75.4596 49 -75.9394 50 -75.9410
51 -75.8352 52 -76.4577 53 -76.0719 54 -75.9974 55 -76.1156
56 -75.9958 57 -76.0878 58 -76.0056 59 -76.1552 60 -75.9421
61 -75.9139 62 -76.3384 63 -75.4654 64 -76.2520 65 -75.9481
66 -76.6973 67 -76.5040 68 -76.1994 69 -75.9498 70 -76.3832
71 -76.0085 72 -76.1966 73 -76.0020 74 -76.3400 75 -76.0113
76 -76.5065 77 -76.0609 78 -76.1957 79 -75.4638 80 -75.8747
81 -75.9307 82 -76.3861 83 -76.5090 84 -75.9871 85 -75.9796
86 -76.7079 87 -76.0189 88 -76.3182 89 -76.0149 90 -76.2422
91 -75.9488 92 -76.0130 93 -75.9606 94 -75.7081 95 -76.2526
96 -76.2138 97 -76.1476 98 -76.1386 99 -75.7394 100 -75.8280
101 -75.9300 102 -38.9564 103 -40.7018 104 -38.9698 105 -40.6807
106 -38.9387 107 -40.7293 108 -38.9573 109 -40.7354 110 -40.2074
111 -40.1926 112 -40.4215 113 -39.9967 114 -39.7640 115 -40.1495
116 -40.2514 117 -40.1431
E-fermi : -2.3070 XC(G=0): -6.1317 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1943 2.00000
2 -21.6811 2.00000
3 -21.6198 2.00000
4 -21.5255 2.00000
5 -21.4971 2.00000
6 -21.3747 2.00000
7 -21.3718 2.00000
8 -21.3477 2.00000
9 -21.3171 2.00000
10 -21.2791 2.00000
11 -21.2685 2.00000
12 -21.2512 2.00000
13 -21.1705 2.00000
14 -21.1106 2.00000
15 -21.0005 2.00000
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19 -20.8126 2.00000
20 -20.7980 2.00000
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23 -20.7503 2.00000
24 -20.6880 2.00000
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27 -20.4410 2.00000
28 -20.4004 2.00000
29 -20.3373 2.00000
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31 -20.3103 2.00000
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33 -20.2402 2.00000
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35 -20.1506 2.00000
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38 -20.0698 2.00000
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44 -19.9220 2.00000
45 -19.8750 2.00000
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55 -19.6682 2.00000
56 -19.6650 2.00000
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60 -19.6372 2.00000
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63 -19.6159 2.00000
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68 -19.5502 2.00000
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93 -9.0024 2.00000
94 -8.9004 2.00000
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99 -8.6201 2.00000
100 -8.5685 2.00000
101 -8.5377 2.00000
102 -8.4990 2.00000
103 -8.4096 2.00000
104 -8.3512 2.00000
105 -8.2973 2.00000
106 -8.2273 2.00000
107 -8.1446 2.00000
108 -8.1154 2.00000
109 -8.0319 2.00000
110 -8.0196 2.00000
111 -8.0104 2.00000
112 -7.9888 2.00000
113 -7.8996 2.00000
114 -7.8807 2.00000
115 -7.8720 2.00000
116 -7.8324 2.00000
117 -7.8164 2.00000
118 -7.8004 2.00000
119 -7.7429 2.00000
120 -7.7170 2.00000
121 -7.6923 2.00000
122 -7.6454 2.00000
123 -7.6450 2.00000
124 -7.6038 2.00000
125 -7.5543 2.00000
126 -7.5304 2.00000
127 -7.5092 2.00000
128 -7.4760 2.00000
129 -7.4578 2.00000
130 -7.4236 2.00000
131 -7.4005 2.00000
132 -7.3958 2.00000
133 -7.3428 2.00000
134 -7.3317 2.00000
135 -7.3300 2.00000
136 -7.2386 2.00000
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138 -7.1716 2.00000
139 -6.9599 2.00000
140 -6.8670 2.00000
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145 -5.7404 2.00000
146 -5.6627 2.00000
147 -5.6583 2.00000
148 -5.5829 2.00000
149 -5.4956 2.00000
150 -5.4635 2.00000
151 -5.4180 2.00000
152 -5.4031 2.00000
153 -5.3812 2.00000
154 -5.3463 2.00000
155 -5.3313 2.00000
156 -5.2828 2.00000
157 -5.2700 2.00000
158 -5.2676 2.00000
159 -5.2410 2.00000
160 -5.2121 2.00000
161 -5.1902 2.00000
162 -5.1531 2.00000
163 -5.1352 2.00000
164 -5.1227 2.00000
165 -5.1055 2.00000
166 -5.0826 2.00000
167 -5.0264 2.00000
168 -4.9915 2.00000
169 -4.9573 2.00000
170 -4.9275 2.00000
171 -4.9041 2.00000
172 -4.8844 2.00000
173 -4.8674 2.00000
174 -4.8281 2.00000
175 -4.8220 2.00000
176 -4.8054 2.00000
177 -4.7789 2.00000
178 -4.7545 2.00000
179 -4.7069 2.00000
180 -4.6980 2.00000
181 -4.6660 2.00000
182 -4.6416 2.00000
183 -4.6339 2.00000
184 -4.6162 2.00000
185 -4.5796 2.00000
186 -4.5595 2.00000
187 -4.5409 2.00000
188 -4.5337 2.00000
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190 -4.5116 2.00000
191 -4.4917 2.00000
192 -4.4415 2.00000
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194 -4.4117 2.00000
195 -4.3992 2.00000
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198 -4.3326 2.00000
199 -4.3239 2.00000
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203 -4.1783 2.00000
204 -4.1556 2.00000
205 -4.1417 2.00000
206 -4.1252 2.00000
207 -4.1100 2.00000
208 -4.0761 2.00000
209 -4.0604 2.00000
210 -4.0412 2.00000
211 -4.0334 2.00000
212 -4.0159 2.00000
213 -3.9743 2.00000
214 -3.9023 2.00000
215 -3.8807 2.00000
216 -3.8624 2.00000
217 -3.8341 2.00000
218 -3.8060 2.00000
219 -3.7790 2.00000
220 -3.7685 2.00000
221 -3.7584 2.00000
222 -3.7273 2.00000
223 -3.7054 2.00000
224 -3.6830 2.00000
225 -3.6561 2.00000
226 -3.6245 2.00000
227 -3.6115 2.00000
228 -3.5904 2.00000
229 -3.5895 2.00000
230 -3.5682 2.00000
231 -3.5577 2.00000
232 -3.5482 2.00000
233 -3.5366 2.00000
234 -3.4814 2.00000
235 -3.4730 2.00000
236 -3.4212 2.00000
237 -3.4105 2.00000
238 -3.4006 2.00000
239 -3.3740 2.00000
240 -3.3648 2.00000
241 -3.3569 2.00000
242 -3.3141 2.00000
243 -3.2952 2.00000
244 -3.2729 2.00000
245 -3.2469 2.00000
246 -3.2131 2.00000
247 -3.1897 2.00000
248 -3.1644 2.00000
249 -3.1535 2.00000
250 -3.1465 2.00000
251 -3.1213 2.00000
252 -3.1024 2.00000
253 -3.0796 2.00000
254 -3.0440 2.00000
255 -3.0180 2.00001
256 -3.0014 2.00001
257 -2.9943 2.00001
258 -2.9621 2.00004
259 -2.9590 2.00004
260 -2.9425 2.00007
261 -2.9308 2.00009
262 -2.9009 2.00022
263 -2.8811 2.00038
264 -2.8556 2.00073
265 -2.8487 2.00087
266 -2.8051 2.00242
267 -2.7520 2.00723
268 -2.7302 2.01079
269 -2.6944 2.01950
270 -2.6635 2.03022
271 -2.6569 2.03287
272 -2.6074 2.05512
273 -2.5556 2.07081
274 -2.5480 2.07080
275 -2.5049 2.04807
276 -2.4888 2.02580
277 -2.4580 1.95518
278 -2.4322 1.86253
279 -2.4067 1.73850
280 -2.3971 1.68330
281 2.6957 -0.00000
282 3.1085 0.00000
283 3.6544 0.00000
284 4.0503 0.00000
285 4.3643 0.00000
286 4.3831 0.00000
287 4.4679 0.00000
288 4.5811 0.00000
289 4.6615 0.00000
290 4.8623 0.00000
291 4.9948 0.00000
292 5.0772 0.00000
293 5.1045 0.00000
294 5.2603 0.00000
295 5.2958 0.00000
296 5.3513 0.00000
297 5.3966 0.00000
298 5.4555 0.00000
299 5.5104 0.00000
300 5.5574 0.00000
301 5.5781 0.00000
302 5.7402 0.00000
303 5.7868 0.00000
304 5.8254 0.00000
305 5.8854 0.00000
306 5.9595 0.00000
307 6.0307 0.00000
308 6.1280 0.00000
309 6.1464 0.00000
310 6.2367 0.00000
311 6.2437 0.00000
312 6.2778 0.00000
313 6.3317 0.00000
314 6.3787 0.00000
315 6.4266 0.00000
316 6.4399 0.00000
317 6.4768 0.00000
318 6.5014 0.00000
319 6.5524 0.00000
320 6.5701 0.00000
321 6.6186 0.00000
322 6.6304 0.00000
323 6.6403 0.00000
324 6.7100 0.00000
325 6.7314 0.00000
326 6.7856 0.00000
327 6.7957 0.00000
328 6.8208 0.00000
329 6.8567 0.00000
330 6.8951 0.00000
331 6.9255 0.00000
332 6.9444 0.00000
333 6.9570 0.00000
334 7.0077 0.00000
335 7.0223 0.00000
336 7.0741 0.00000
337 7.1052 0.00000
338 7.1207 0.00000
339 7.1346 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1752 2.00000
2 -21.7169 2.00000
3 -21.5868 2.00000
4 -21.5284 2.00000
5 -21.4604 2.00000
6 -21.4473 2.00000
7 -21.4046 2.00000
8 -21.3364 2.00000
9 -21.2767 2.00000
10 -21.2590 2.00000
11 -21.2336 2.00000
12 -21.1899 2.00000
13 -21.1525 2.00000
14 -21.1372 2.00000
15 -21.1216 2.00000
16 -21.0785 2.00000
17 -21.0252 2.00000
18 -20.9708 2.00000
19 -20.7912 2.00000
20 -20.7726 2.00000
21 -20.7393 2.00000
22 -20.7169 2.00000
23 -20.6568 2.00000
24 -20.6197 2.00000
25 -20.4976 2.00000
26 -20.4779 2.00000
27 -20.4473 2.00000
28 -20.4253 2.00000
29 -20.4076 2.00000
30 -20.3678 2.00000
31 -20.2702 2.00000
32 -20.2325 2.00000
33 -20.1762 2.00000
34 -20.1619 2.00000
35 -20.1532 2.00000
36 -20.1477 2.00000
37 -20.1212 2.00000
38 -20.0611 2.00000
39 -20.0368 2.00000
40 -20.0169 2.00000
41 -19.9764 2.00000
42 -19.9404 2.00000
43 -19.9088 2.00000
44 -19.8882 2.00000
45 -19.8702 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57535.08303 57665.88998-69063.04296 33.12077 287.52840 -224.49223
Hartree 67665.33143 67399.93029-56915.97758 38.43563 278.93932 -107.26934
E(xc) -2611.28960 -2609.23509 -2610.98042 0.90408 -0.07531 -0.51421
Local ************************118087.33637 -46.63299 -567.47946 291.08536
n-local -802.05512 -794.43439 -778.38291 -8.70105 -1.19352 -2.10129
augment 337.13206 330.78072 328.80272 -0.50246 0.23090 2.72967
Kinetic 10562.80938 10460.80052 10427.44282 -10.37743 2.43275 41.24959
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3867849 -24.8521388 -41.2047622 6.2465511 0.3830806 0.6875646
in kB -11.0822031 -17.8995451 -29.6773853 4.4990262 0.2759106 0.4952127
external PRESSURE = -19.5530445 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 -.423E-03 -.759E-03 0.218E-02
-.775E+02 -.454E+02 0.116E+03 0.956E+02 0.568E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.315E-03 -.166E-03 -.352E-02
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-.621E+02 -.105E+03 -.482E+03 0.702E+02 0.130E+03 0.476E+03 -.811E+01 -.243E+02 0.531E+01 -.132E-02 -.719E-03 -.693E-03
-.722E-01 0.700E+02 0.696E+03 0.492E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.452E-03 -.224E-03 -.228E-03
0.900E+01 0.619E+02 -.125E+03 -.132E+02 -.776E+02 0.111E+03 0.532E+01 0.155E+02 0.123E+02 -.169E-02 -.619E-03 -.266E-02
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.512E+01 -.710E-03 -.306E-03 0.861E-05
-.198E+01 -.147E+03 -.322E+03 -.521E+01 0.168E+03 0.336E+03 0.718E+01 -.211E+02 -.140E+02 0.266E-03 -.463E-04 -.274E-02
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.997E-03 -.168E-03 -.284E-02
0.228E+02 0.223E+03 -.891E+03 -.291E+02 -.247E+03 0.906E+03 0.636E+01 0.240E+02 -.147E+02 0.634E-03 0.113E-03 0.621E-03
-.147E+02 -.618E+02 0.290E+03 0.181E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 0.169E-03 -.264E-04 -.318E-02
0.813E+02 0.119E+03 -.991E+03 -.941E+02 -.121E+03 0.102E+04 0.129E+02 0.246E+01 -.287E+02 0.568E-03 0.326E-05 0.200E-02
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.126E-03 -.178E-03 0.334E-02
0.443E+02 -.574E+02 -.112E+03 -.555E+02 0.696E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 0.350E-03 0.281E-03 -.373E-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 -.554E-03 0.313E-03 -.154E-02
0.126E+02 0.358E+01 -.492E+03 -.139E+02 -.182E+02 0.481E+03 0.129E+01 0.147E+02 0.107E+02 -.725E-03 0.482E-03 -.142E-02
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.509E-03 0.118E-02 0.250E-02
-.606E+02 -.363E+02 0.807E+02 0.757E+02 0.483E+02 -.937E+02 -.151E+02 -.119E+02 0.129E+02 -.386E-03 0.273E-03 -.346E-02
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.474E-03 0.105E-03 -.246E-02
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0.443E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.159E+00 0.151E+02 0.360E+01 0.461E-03 0.507E-03 -.416E-03
0.488E+02 0.641E+02 -.180E+03 -.628E+02 -.774E+02 0.165E+03 0.131E+02 0.135E+02 0.174E+02 -.118E-02 0.475E-03 -.264E-02
0.126E+01 -.920E+02 0.655E+03 -.344E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.915E-03 0.297E-03 -.437E-03
0.277E+02 0.170E+02 -.389E+03 -.379E+02 -.104E+02 0.402E+03 0.102E+02 -.663E+01 -.122E+02 0.139E-03 0.297E-03 -.252E-02
-.358E+02 0.230E+02 0.127E+03 0.455E+02 -.304E+02 -.113E+03 -.969E+01 0.738E+01 -.145E+02 -.103E-02 0.437E-04 -.287E-02
0.895E+02 -.115E+03 -.653E+03 -.109E+03 0.115E+03 0.634E+03 0.197E+02 -.651E+00 0.191E+02 0.166E-02 -.629E-03 0.740E-03
-.235E+02 -.525E+02 0.302E+03 0.292E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.285E-04 0.323E-03 -.306E-02
0.182E+02 -.124E+03 -.859E+03 0.106E+02 0.103E+03 0.857E+03 -.287E+02 0.206E+02 0.731E+00 0.205E-03 0.103E-03 0.225E-02
0.849E+02 0.913E+02 -.918E+03 -.940E+02 -.948E+02 0.932E+03 0.921E+01 0.354E+01 -.140E+02 0.753E-03 -.128E-02 0.254E-02
0.134E+02 -.238E+02 -.509E+03 -.344E+02 0.500E+02 0.502E+03 0.209E+02 -.262E+02 0.682E+01 0.191E-02 -.110E-02 -.957E-03
-.779E+02 -.169E+03 -.945E+03 0.107E+03 0.163E+03 0.970E+03 -.286E+02 0.619E+01 -.253E+02 -.343E-03 0.456E-03 0.132E-02
-.119E+03 0.681E+01 -.920E+03 0.142E+03 0.241E+02 0.930E+03 -.228E+02 -.309E+02 -.102E+02 -.108E-02 -.137E-02 0.251E-02
0.711E+02 -.145E+03 -.679E+03 -.829E+02 0.167E+03 0.652E+03 0.118E+02 -.218E+02 0.269E+02 -.167E-02 0.518E-03 0.164E-03
-.111E+03 0.107E+03 -.919E+03 0.108E+03 -.144E+03 0.931E+03 0.281E+01 0.365E+02 -.120E+02 0.587E-03 -.126E-02 0.293E-02
0.155E+03 -.134E+03 -.845E+03 -.186E+03 0.154E+03 0.828E+03 0.311E+02 -.199E+02 0.171E+02 0.650E-03 -.955E-03 0.375E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.645E-04 -.458E-03 0.186E-03
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.844E-04 -.156E-03 0.426E-03
-.198E+02 -.467E+02 0.140E+03 0.229E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.221E-04 -.318E-04 0.327E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.102E-03 0.143E-03 0.459E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.171E-03 -.455E-03 0.315E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.606E-04 -.177E-03 0.481E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.780E-04 -.290E-04 0.450E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.906E-04 0.176E-03 0.551E-03
-.280E+02 0.394E+02 -.284E+02 0.333E+02 -.427E+02 0.237E+02 -.531E+01 0.333E+01 0.465E+01 0.358E-03 -.196E-03 -.421E-03
0.450E+02 0.539E+02 -.942E+02 -.507E+02 -.585E+02 0.908E+02 0.574E+01 0.460E+01 0.340E+01 -.212E-03 0.838E-04 -.212E-04
0.495E+02 -.744E+02 -.147E+03 -.546E+02 0.810E+02 0.147E+03 0.508E+01 -.656E+01 0.390E+00 0.831E-04 0.263E-04 0.210E-03
-.259E+02 0.745E+02 -.160E+03 0.281E+02 -.823E+02 0.160E+03 -.223E+01 0.779E+01 -.332E+00 -.138E-03 -.756E-04 0.390E-03
0.227E+02 -.703E+01 -.193E+03 -.271E+02 0.467E+01 0.200E+03 0.433E+01 0.237E+01 -.638E+01 -.557E-03 -.220E-03 0.674E-03
-.759E+02 -.540E+02 -.162E+03 0.820E+02 0.595E+02 0.163E+03 -.610E+01 -.551E+01 -.120E+01 0.197E-04 -.203E-03 0.451E-03
-.696E+01 -.548E+01 -.196E+03 0.914E+01 0.476E+01 0.204E+03 -.218E+01 0.712E+00 -.794E+01 0.177E-04 -.149E-03 0.405E-03
0.367E+02 -.753E+02 -.206E+03 -.392E+02 0.808E+02 0.213E+03 0.236E+01 -.521E+01 -.668E+01 -.163E-03 0.524E-03 0.110E-02
-----------------------------------------------------------------------------------------------
-.939E+02 -.837E+02 0.470E+02 0.789E-12 -.171E-12 0.290E-11 0.939E+02 0.837E+02 -.469E+02 0.212E-02 -.704E-02 -.938E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.043875 0.008959 0.039784
3.58065 1.22216 7.20237 -0.057886 -0.052780 0.029377
2.95726 0.87617 14.27754 -0.045014 0.009091 0.030494
0.91763 3.88766 3.51309 -0.025041 -0.008429 0.094287
0.84938 3.73618 10.84339 -0.197531 0.284388 -0.639796
3.36384 3.62790 5.36278 0.018307 0.007044 0.076146
3.31910 3.41926 12.58649 -0.007586 -0.026654 -0.048039
1.19462 6.16473 8.95528 -0.035117 -0.152948 0.101445
3.63807 6.09720 7.19090 0.026996 0.018989 0.108742
3.06837 5.83374 14.36885 0.131794 0.038050 0.204989
1.04515 8.74535 3.44062 0.021699 -0.006363 0.100610
0.79931 8.55019 10.86674 0.167543 0.017257 -0.078626
3.44327 8.50887 5.35962 -0.006116 -0.041164 0.107702
3.29941 8.20846 12.61589 -0.010129 0.031318 0.012481
6.02722 1.70194 9.06670 0.053507 -0.094287 -0.216690
8.41137 0.97806 7.22696 0.067013 0.005311 0.013318
7.90327 1.20515 14.46246 0.038583 0.001762 -0.015163
5.75312 3.60997 3.48643 0.012382 0.015518 0.093915
5.78579 4.15253 10.80634 -0.190886 0.881364 -0.318247
8.19149 3.40094 5.38287 0.024374 0.005179 0.094412
8.10374 3.45326 12.56259 -0.005940 -0.013933 0.019138
6.09912 6.62892 9.02959 -0.064473 -0.057880 0.126312
8.47371 5.90592 7.15372 -0.010738 0.032807 0.086645
7.93987 6.42537 15.31656 0.011993 0.003383 0.007246
5.82431 8.48726 3.46446 -0.003043 0.014536 0.093908
5.68854 9.02657 10.85883 0.341932 -0.640623 0.523217
8.28989 8.29991 5.31138 0.006530 -0.007867 0.134522
8.12733 8.35124 12.77823 0.027308 0.023948 0.001913
9.39480 3.80246 15.24142 0.021417 -0.024029 -0.015655
5.28885 2.13838 15.31293 -0.021485 -0.009328 0.033295
6.10908 4.71120 16.92794 -0.069389 0.011120 -0.000866
0.63546 0.18203 2.42785 -0.013621 -0.007481 -0.033601
0.73207 0.31376 10.27931 -0.134276 0.039664 -0.142591
2.87554 2.37976 6.29488 -0.006438 0.044323 -0.024642
2.98215 1.84137 12.95039 0.017816 -0.009748 0.011004
1.44258 2.65182 2.52740 0.006901 0.005480 -0.043968
1.45982 2.72874 9.72879 -0.027399 -0.071539 -0.039697
4.01271 4.80434 6.28263 0.006826 -0.110734 -0.061129
3.43197 4.31231 13.94644 0.006897 0.025093 0.037001
4.47080 3.04400 4.31939 0.059815 -0.022953 -0.055235
4.30768 3.68722 11.26732 -0.507637 -0.668962 1.364259
2.10813 4.27747 4.56105 -0.072249 0.018992 -0.059195
1.86492 3.95641 12.05504 -0.009675 -0.000144 -0.007389
2.54297 0.71836 8.35384 0.044285 0.000603 -0.030033
1.46191 0.73169 14.91908 0.004075 -0.010969 -0.032704
0.07447 1.44374 7.88135 -0.020709 0.030785 -0.047871
8.72588 2.27212 15.41673 -0.017019 0.008804 -0.000937
0.43282 5.10407 2.57692 0.003034 -0.001044 -0.021695
0.62879 5.16990 10.11027 -0.217224 0.100927 -0.311893
2.94232 7.26556 6.29074 -0.023965 0.084322 -0.069768
3.60556 6.70353 13.09249 0.012309 -0.015309 -0.000078
1.55355 7.46494 2.50534 0.000576 -0.013710 -0.035699
1.34154 7.61766 9.66182 -0.020305 0.085161 0.086271
4.04763 9.70253 6.29233 0.017145 -0.064733 -0.047239
3.62562 9.19854 13.86950 0.006727 -0.041443 -0.025951
4.58206 7.92083 4.35471 0.066120 0.006941 -0.047297
4.22387 8.51366 11.33720 0.427844 0.308035 -0.537735
2.21342 9.14452 4.50882 -0.072001 0.020186 -0.059856
1.75327 8.48354 12.18243 0.032167 -0.008590 0.015253
2.63791 5.65983 8.40368 0.018583 0.020683 -0.052695
0.21787 6.29261 7.66720 0.007549 0.045902 -0.049116
9.09213 5.32764 15.86802 0.008911 -0.005299 0.003246
5.37499 9.65934 2.45523 0.032228 -0.019971 -0.030712
5.54627 0.81586 10.35004 0.083361 -0.041233 0.233071
7.90330 1.93310 6.01566 -0.023522 0.066317 -0.033912
7.60139 1.96372 13.03491 -0.003142 0.016547 -0.016227
6.27660 2.34148 2.54339 -0.003206 -0.009265 -0.037214
6.35765 3.19769 9.61702 0.058711 -0.044792 0.197575
8.50401 4.36893 6.64983 -0.002730 -0.108859 -0.089046
8.90740 4.20230 13.73586 0.010044 0.009070 0.012032
9.43985 3.24281 4.36181 0.097343 -0.017584 -0.078771
9.16057 3.21527 11.41894 1.103595 -0.294026 -1.730351
6.91752 3.98328 4.56456 -0.073877 0.021181 -0.056288
6.81761 4.26449 12.05924 -0.015901 0.009220 -0.005538
7.33201 0.98390 8.43668 -0.099138 0.031672 0.060363
6.49440 0.97543 15.28461 0.015723 -0.029469 -0.002009
4.89063 1.84584 7.92346 0.036473 0.017071 0.048049
3.82839 1.45991 15.54157 0.004241 -0.016744 -0.003328
5.33828 4.79881 2.48351 0.016238 0.010140 -0.050591
5.66636 5.67604 10.26968 -0.181200 0.022289 -0.318925
7.98832 6.81285 5.89714 -0.018779 0.074610 -0.068678
8.01007 7.01662 13.76029 0.001751 0.008409 0.003882
6.31671 7.20436 2.52549 0.008139 -0.000555 -0.032126
6.25662 8.12866 9.63391 -0.012622 0.112210 -0.054211
8.60621 9.23844 6.60336 0.005810 -0.079235 -0.065394
8.60444 9.54514 13.91777 -0.004549 0.005201 -0.017091
9.53717 8.16664 4.29089 0.095511 -0.003825 -0.076123
9.06503 8.10797 11.39279 -0.946499 0.205398 1.983152
7.01990 8.89665 4.49628 -0.082974 0.053134 -0.079405
6.69408 8.85875 12.17089 0.000496 0.004617 0.006603
7.50172 6.09504 8.43550 0.005469 -0.017959 -0.031655
6.55585 5.59679 15.60339 0.006864 -0.026009 -0.006001
5.00684 6.67406 7.83667 -0.034769 0.014042 -0.085285
3.89458 6.03774 15.75823 0.056277 -0.314671 -0.569193
5.48236 3.28748 16.42276 0.049568 0.011862 0.012200
5.28704 2.71513 13.76844 -0.001493 0.027210 -0.036522
8.13277 7.64774 16.39504 0.030129 -0.012503 0.008915
1.18031 3.57590 15.73526 -0.025327 -0.009494 -0.005457
1.52261 6.33716 14.54633 -0.025750 0.013230 -0.007585
7.40920 4.24247 17.83602 0.068823 -0.031936 0.023767
5.10536 5.53654 17.94855 0.072039 -0.036766 0.036357
0.94317 1.12583 2.52410 -0.000710 -0.004725 0.006187
1.88421 2.93589 1.71068 0.007013 -0.012196 0.020218
0.87289 5.99837 2.57787 -0.000341 -0.007781 0.011615
1.98471 7.71363 1.67129 0.001246 -0.009562 0.035013
5.71013 0.85173 2.54231 0.001236 -0.014080 -0.011574
6.65283 2.60701 1.68821 0.002049 -0.006474 0.025818
5.71277 5.72099 2.54868 0.005504 -0.006578 0.009058
6.70632 7.45709 1.67235 0.007983 -0.011866 0.031613
5.96884 2.28250 13.20714 0.024140 0.011065 -0.009591
0.78254 0.17630 14.48514 0.027856 0.025743 0.009492
7.52641 8.40322 16.32247 -0.004449 0.031437 0.005695
1.42824 2.62748 15.76150 0.001252 0.017418 -0.001924
1.01731 6.03390 15.32741 -0.019450 0.002554 -0.011286
8.10444 4.90852 17.96565 0.039553 -0.024479 -0.009245
5.38563 5.43608 18.87407 -0.002701 -0.010129 -0.019062
3.61238 6.61628 16.46595 -0.175725 0.334134 0.389805
-----------------------------------------------------------------------------------
total drift: -0.014960 -0.033464 0.021623
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5960886931 eV
energy without entropy= -846.7462910513 energy(sigma->0) = -846.64615615
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.983 0.500 2.113
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 0.608 0.931 0.475 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.991 0.506 2.128
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.124
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.160
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.934 0.458 2.009
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.981 0.519 2.116
28 0.598 0.885 0.426 1.909
29 0.622 0.948 0.466 2.036
30 0.625 0.974 0.494 2.093
31 0.622 0.951 0.471 2.044
32 1.239 2.973 0.009 4.220
33 1.232 3.000 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 2.997 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.992 0.007 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.984 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 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.953 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.242 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.963 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.185
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 2.981 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 2.981 0.010 4.232
95 1.229 3.001 0.005 4.234
96 1.247 2.978 0.011 4.235
97 1.243 2.955 0.011 4.209
98 1.247 2.955 0.011 4.213
99 1.245 2.959 0.010 4.214
100 1.244 2.955 0.011 4.210
101 1.247 2.947 0.011 4.205
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 0.148 0.006 0.000 0.154
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.154 0.006 0.000 0.160
117 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 108.15 239.30 16.11 363.56
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1089.068
User time (sec): 892.125
System time (sec): 196.943
Elapsed time (sec): 1089.584
Maximum memory used (kb): 944060.
Average memory used (kb): N/A
Minor page faults: 325992
Major page faults: 0
Voluntary context switches: 24990