iterations/neb0_image09_iter81_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 03:54:59
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.65 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 99 1.64 51 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 0.538- 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 1.67
31 0.627 0.484 0.723- 95 1.64 101 1.65 100 1.66 92 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.352 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.150 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.895 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 1.67
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 1.66
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 1.66
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
0.303518150 0.089912510 0.609438590
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340607890 0.350858820 0.537250070
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.314955320 0.598668670 0.613395550
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338615450 0.842430840 0.538492490
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811038910 0.123693050 0.617333140
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831653600 0.354415340 0.536237870
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814857610 0.659463540 0.653776920
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834078560 0.857023480 0.545440840
0.964120110 0.390234670 0.650564670
0.542763160 0.219364140 0.653590640
0.626846530 0.483572700 0.722599960
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306053320 0.188959980 0.552782270
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352197780 0.442536610 0.595308900
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191394280 0.406015910 0.514564270
0.260968990 0.073721060 0.356579720
0.150038100 0.075087930 0.636808590
0.007642540 0.148162020 0.336411780
0.895468480 0.233204460 0.658058220
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.370018020 0.687918210 0.558825760
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372063410 0.943991330 0.592026900
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.179911780 0.870652290 0.519994130
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933083520 0.546745610 0.677315920
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780075490 0.201530660 0.556389870
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914097490 0.431264860 0.586305900
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699648260 0.437642230 0.514744630
0.752439570 0.100971920 0.360115750
0.666490450 0.100097530 0.652403930
0.501895550 0.189427200 0.338209490
0.392836160 0.149817720 0.663371660
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822040990 0.720092410 0.587357070
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883050140 0.979578170 0.594062360
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686989860 0.909131800 0.519513880
0.769855280 0.625497020 0.360065400
0.672811360 0.574394050 0.666012580
0.513820880 0.684917630 0.334504850
0.399706700 0.619519690 0.672530020
0.562660520 0.337366390 0.701009810
0.542577160 0.278634230 0.587704960
0.834618750 0.784832310 0.699811420
0.121136410 0.366986210 0.671656950
0.156218640 0.650360880 0.620894960
0.760461220 0.435345230 0.761345880
0.524007740 0.568119070 0.766161290
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
0.612536230 0.234287610 0.563749010
0.080288420 0.018090210 0.618289390
0.772438930 0.862386940 0.696732020
0.146598080 0.269650050 0.672775150
0.104364210 0.619230900 0.654232700
0.831771730 0.503717780 0.766850130
0.552679160 0.557875540 0.805605320
0.370620980 0.679113920 0.702910930
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
0.30351815 0.08991251 0.60943859
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34060789 0.35085882 0.53725007
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31495532 0.59866867 0.61339555
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33861545 0.84243084 0.53849249
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81103891 0.12369305 0.61733314
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83165360 0.35441534 0.53623787
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81485761 0.65946354 0.65377692
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83407856 0.85702348 0.54544084
0.96412011 0.39023467 0.65056467
0.54276316 0.21936414 0.65359064
0.62684653 0.48357270 0.72259996
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30605332 0.18895998 0.55278227
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35219778 0.44253661 0.59530890
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19139428 0.40601591 0.51456427
0.26096899 0.07372106 0.35657972
0.15003810 0.07508793 0.63680859
0.00764254 0.14816202 0.33641178
0.89546848 0.23320446 0.65805822
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37001802 0.68791821 0.55882576
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37206341 0.94399133 0.59202690
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.17991178 0.87065229 0.51999413
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93308352 0.54674561 0.67731592
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78007549 0.20153066 0.55638987
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91409749 0.43126486 0.58630590
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69964826 0.43764223 0.51474463
0.75243957 0.10097192 0.36011575
0.66649045 0.10009753 0.65240393
0.50189555 0.18942720 0.33820949
0.39283616 0.14981772 0.66337166
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82204099 0.72009241 0.58735707
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88305014 0.97957817 0.59406236
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68698986 0.90913180 0.51951388
0.76985528 0.62549702 0.36006540
0.67281136 0.57439405 0.66601258
0.51382088 0.68491763 0.33450485
0.39970670 0.61951969 0.67253002
0.56266052 0.33736639 0.70100981
0.54257716 0.27863423 0.58770496
0.83461875 0.78483231 0.69981142
0.12113641 0.36698621 0.67165695
0.15621864 0.65036088 0.62089496
0.76046122 0.43534523 0.76134588
0.52400774 0.56811907 0.76616129
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
0.61253623 0.23428761 0.56374901
0.08028842 0.01809021 0.61828939
0.77243893 0.86238694 0.69673202
0.14659808 0.26965005 0.67277515
0.10436421 0.61923090 0.65423270
0.83177173 0.50371778 0.76685013
0.55267916 0.55787554 0.80560532
0.37062098 0.67911392 0.70291093
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95757798 0.87613627 14.27773227
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31899227 3.41888062 12.58652272
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.06902542 5.83361909 14.37043466
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.29957730 8.20891568 12.61562974
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90302267 1.20530466 14.46268326
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10389881 3.45353649 12.56280922
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.94023331 6.42602376 15.31647647
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12752839 8.35111104 12.77841346
9.39469487 3.80257150 15.24122091
5.28885792 2.13755438 15.31211236
6.10819318 4.71208713 16.92884063
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98228149 1.84128651 12.95040613
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43192787 4.31221834 13.94670641
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86500711 3.95634895 12.05504706
2.54296535 0.71836160 8.35383557
1.46201926 0.73168082 14.91894787
0.07447136 1.44373813 7.88134753
8.72573142 2.27241888 15.41677740
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.60557399 6.70329517 13.09199108
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62550493 9.19855360 13.86981676
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75311796 8.48391452 12.18225608
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09226441 5.32766418 15.86794063
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60130520 1.96377924 13.03492383
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90725845 4.20238280 13.73578701
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81759653 4.26452593 12.05927247
7.33201195 0.98390270 8.43667655
6.49449622 0.97538236 15.28431050
4.89063085 1.84583925 7.92346370
3.82792125 1.45987181 15.54125897
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01023046 7.01681087 13.76041348
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60472314 9.54532315 13.91750287
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69424903 8.85887118 12.17100494
7.50171620 6.09504312 8.43549697
6.55608919 5.59707943 15.60312960
5.00683508 6.67405656 7.83667258
3.89486999 6.03679811 15.75581810
5.48274416 3.28740606 16.42303351
5.28704547 2.71510110 13.76856374
8.13279218 7.64765717 16.39495801
1.18039194 3.57603107 15.73536409
1.52224442 6.33732453 14.54612844
7.41017748 4.24214323 17.83656765
5.10609910 5.53593402 17.94938153
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
5.96874904 2.28297344 13.20733141
0.78235606 0.17627680 14.48508598
7.52689211 8.40337431 16.32281481
1.42849860 2.62755638 15.76156093
1.01695826 6.03398404 15.32715434
8.10504990 4.90838724 17.96551945
5.38548259 5.43611778 18.87346364
3.61144943 6.61750335 16.46757234
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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) : 0.4223935E+04 (-0.2387678E+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 = 46138.41555502
-Hartree energ DENC = -76243.77969264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92503222
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00884369
eigenvalues EBANDS = -1943.69496638
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.93468831 eV
energy without entropy = 4223.92584463 energy(sigma->0) = 4223.93174042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4654308E+04 (-0.4555821E+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 = 46138.41555502
-Hartree energ DENC = -76243.77969264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92503222
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02005634
eigenvalues EBANDS = -6598.01439630
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.37352895 eV
energy without entropy = -430.39358529 energy(sigma->0) = -430.38021440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126563E+03 (-0.5104955E+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 = 46138.41555502
-Hartree energ DENC = -76243.77969264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92503222
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18885625
eigenvalues EBANDS = -7110.83951728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.02985002 eV
energy without entropy = -943.21870627 energy(sigma->0) = -943.09280210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222441E+02 (-0.1217944E+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 = 46138.41555502
-Hartree energ DENC = -76243.77969264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92503222
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19262672
eigenvalues EBANDS = -7123.06769694
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.25425921 eV
energy without entropy = -955.44688593 energy(sigma->0) = -955.31846812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4024695E+00 (-0.4019355E+00)
number of electron 560.0000388 magnetization
augmentation part 51.8814145 magnetization
Broyden mixing:
rms(total) = 0.81250E+01 rms(broyden)= 0.81194E+01
rms(prec ) = 0.84375E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -76243.77969264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92503222
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19246249
eigenvalues EBANDS = -7123.47000221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.65672871 eV
energy without entropy = -955.84919120 energy(sigma->0) = -955.72088287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1080160E+03 (-0.4716453E+02)
number of electron 560.0000327 magnetization
augmentation part 42.2405625 magnetization
Broyden mixing:
rms(total) = 0.37618E+01 rms(broyden)= 0.37595E+01
rms(prec ) = 0.37953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -77567.42234208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.78606316
PAW double counting = 45905.81627097 -45509.18362131
entropy T*S EENTRO = 0.06523080
eigenvalues EBANDS = -5751.83505534
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64072780 eV
energy without entropy = -847.70595860 energy(sigma->0) = -847.66247140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5517577E+00 (-0.1465785E+01)
number of electron 560.0000326 magnetization
augmentation part 41.5595104 magnetization
Broyden mixing:
rms(total) = 0.14745E+01 rms(broyden)= 0.14743E+01
rms(prec ) = 0.15048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
1.2831 1.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -77786.97071591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.93281040
PAW double counting = 65532.56734259 -65135.61482955
entropy T*S EENTRO = 0.10715856
eigenvalues EBANDS = -5543.24346217
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08897008 eV
energy without entropy = -847.19612864 energy(sigma->0) = -847.12468960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.3464340E+00 (-0.1636328E+00)
number of electron 560.0000328 magnetization
augmentation part 41.7740790 magnetization
Broyden mixing:
rms(total) = 0.60704E+00 rms(broyden)= 0.60696E+00
rms(prec ) = 0.62563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
1.0714 1.0714 2.3640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -77902.44770330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96845281
PAW double counting = 75812.32944993 -75415.41112260
entropy T*S EENTRO = 0.05333571
eigenvalues EBANDS = -5431.36767467
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74253611 eV
energy without entropy = -846.79587182 energy(sigma->0) = -846.76031468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.9884346E-01 (-0.6711496E-01)
number of electron 560.0000328 magnetization
augmentation part 41.7041123 magnetization
Broyden mixing:
rms(total) = 0.12901E+00 rms(broyden)= 0.12892E+00
rms(prec ) = 0.14325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
2.4712 1.1932 1.0988 0.9139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -78021.92481038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24179108
PAW double counting = 83022.28785342 -82625.92864946
entropy T*S EENTRO = 0.07928931
eigenvalues EBANDS = -5316.53189264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64369265 eV
energy without entropy = -846.72298197 energy(sigma->0) = -846.67012243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.2968676E-01 (-0.1301727E-01)
number of electron 560.0000328 magnetization
augmentation part 41.6683337 magnetization
Broyden mixing:
rms(total) = 0.10306E+00 rms(broyden)= 0.10286E+00
rms(prec ) = 0.12220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2981
2.4853 1.3409 1.0272 0.8185 0.8185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -78053.19741176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19201804
PAW double counting = 83196.06644890 -82799.71098889
entropy T*S EENTRO = 0.12832979
eigenvalues EBANDS = -5286.22512798
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61400590 eV
energy without entropy = -846.74233568 energy(sigma->0) = -846.65678249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) : 0.1365460E-02 (-0.1281352E-01)
number of electron 560.0000326 magnetization
augmentation part 41.6695002 magnetization
Broyden mixing:
rms(total) = 0.12313E+00 rms(broyden)= 0.12259E+00
rms(prec ) = 0.14206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
2.5415 1.2024 1.1072 0.9720 0.9720 0.3296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -78061.82052078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30385209
PAW double counting = 83027.08461204 -82630.68088686
entropy T*S EENTRO = 0.13475503
eigenvalues EBANDS = -5277.76717797
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61264044 eV
energy without entropy = -846.74739547 energy(sigma->0) = -846.65755878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) : 0.7960186E-02 (-0.1368043E-01)
number of electron 560.0000327 magnetization
augmentation part 41.6730547 magnetization
Broyden mixing:
rms(total) = 0.75419E-01 rms(broyden)= 0.74702E-01
rms(prec ) = 0.97155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
2.5441 1.7311 1.0201 1.0201 1.0151 0.4632 0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -78071.84686523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42110029
PAW double counting = 83053.25336951 -82656.82476867
entropy T*S EENTRO = 0.13560778
eigenvalues EBANDS = -5267.87584994
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60468025 eV
energy without entropy = -846.74028803 energy(sigma->0) = -846.64988284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.1265477E-01 (-0.9443367E-02)
number of electron 560.0000327 magnetization
augmentation part 41.6717550 magnetization
Broyden mixing:
rms(total) = 0.61086E-01 rms(broyden)= 0.60499E-01
rms(prec ) = 0.75484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0806
2.5645 1.6569 1.0585 1.0585 1.0457 0.5086 0.5086 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -78082.31813705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54422604
PAW double counting = 82795.68388632 -82399.20338689
entropy T*S EENTRO = 0.14285012
eigenvalues EBANDS = -5257.57419004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59202548 eV
energy without entropy = -846.73487560 energy(sigma->0) = -846.63964219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4501601E-02 (-0.2198577E-02)
number of electron 560.0000327 magnetization
augmentation part 41.6685838 magnetization
Broyden mixing:
rms(total) = 0.28480E-01 rms(broyden)= 0.28221E-01
rms(prec ) = 0.38725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1096
2.5021 2.3172 1.0055 1.0055 1.0261 1.0261 0.4193 0.4193 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -78090.26165278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60782069
PAW double counting = 82741.96382391 -82345.46641293
entropy T*S EENTRO = 0.14469516
eigenvalues EBANDS = -5249.70852395
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58752388 eV
energy without entropy = -846.73221904 energy(sigma->0) = -846.63575560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.4118944E-03 (-0.1448747E-02)
number of electron 560.0000326 magnetization
augmentation part 41.6674226 magnetization
Broyden mixing:
rms(total) = 0.41805E-01 rms(broyden)= 0.41656E-01
rms(prec ) = 0.57071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1480
2.6104 2.4501 1.1429 1.1429 1.0610 1.0610 0.9106 0.4272 0.4272 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -78103.26291358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69855846
PAW double counting = 82538.02393965 -82141.48294690
entropy T*S EENTRO = 0.14720375
eigenvalues EBANDS = -5236.84367938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58711199 eV
energy without entropy = -846.73431574 energy(sigma->0) = -846.63617991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.2382463E-02 (-0.1624052E-02)
number of electron 560.0000327 magnetization
augmentation part 41.6677852 magnetization
Broyden mixing:
rms(total) = 0.16829E-01 rms(broyden)= 0.16467E-01
rms(prec ) = 0.23111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1176
2.6382 2.4780 1.1711 1.1711 1.0584 1.0584 0.8271 0.8271 0.4084 0.4084
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -78116.44959857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75674016
PAW double counting = 82477.64860814 -82081.07951544
entropy T*S EENTRO = 0.14765264
eigenvalues EBANDS = -5223.74134246
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58472953 eV
energy without entropy = -846.73238216 energy(sigma->0) = -846.63394707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1482540E-02 (-0.3747741E-03)
number of electron 560.0000327 magnetization
augmentation part 41.6685896 magnetization
Broyden mixing:
rms(total) = 0.12724E-01 rms(broyden)= 0.12664E-01
rms(prec ) = 0.17948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1233
2.7979 2.5145 1.1886 1.1886 1.1545 1.1545 0.8950 0.8950 0.6184 0.4128
0.4128 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -78123.32691132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77677133
PAW double counting = 82470.04962049 -82073.47348134
entropy T*S EENTRO = 0.14948556
eigenvalues EBANDS = -5216.89442280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58621207 eV
energy without entropy = -846.73569763 energy(sigma->0) = -846.63604059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2634700E-02 (-0.2340136E-03)
number of electron 560.0000326 magnetization
augmentation part 41.6684275 magnetization
Broyden mixing:
rms(total) = 0.12216E-01 rms(broyden)= 0.12143E-01
rms(prec ) = 0.16990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
3.2669 2.5662 1.3692 1.3692 1.1807 1.1807 0.8915 0.8915 0.6937 0.6937
0.4127 0.4127 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -78131.73205416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80592986
PAW double counting = 82468.10831441 -82071.52532929
entropy T*S EENTRO = 0.15128758
eigenvalues EBANDS = -5208.52972119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58884677 eV
energy without entropy = -846.74013435 energy(sigma->0) = -846.63927596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2902542E-02 (-0.1248364E-03)
number of electron 560.0000326 magnetization
augmentation part 41.6677303 magnetization
Broyden mixing:
rms(total) = 0.12346E-01 rms(broyden)= 0.12338E-01
rms(prec ) = 0.16123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1787
3.4734 2.5810 1.8946 1.1031 1.1196 1.1196 1.0142 1.0142 0.7681 0.7681
0.5737 0.4126 0.4126 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -78138.72240619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82865158
PAW double counting = 82468.81761556 -82072.23044887
entropy T*S EENTRO = 0.15112955
eigenvalues EBANDS = -5201.56901696
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59174931 eV
energy without entropy = -846.74287886 energy(sigma->0) = -846.64212583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1959929E-02 (-0.1073032E-03)
number of electron 560.0000327 magnetization
augmentation part 41.6675707 magnetization
Broyden mixing:
rms(total) = 0.50031E-02 rms(broyden)= 0.48880E-02
rms(prec ) = 0.65315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2237
4.0233 2.6063 2.1608 1.1456 1.1456 1.1571 1.1571 1.0997 0.7344 0.7344
0.7714 0.5462 0.4129 0.4129 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -78142.51450523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83515754
PAW double counting = 82495.41097047 -82098.82649993
entropy T*S EENTRO = 0.15090704
eigenvalues EBANDS = -5197.78246514
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59370924 eV
energy without entropy = -846.74461628 energy(sigma->0) = -846.64401158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2080211E-02 (-0.4301552E-04)
number of electron 560.0000327 magnetization
augmentation part 41.6670541 magnetization
Broyden mixing:
rms(total) = 0.38067E-02 rms(broyden)= 0.37929E-02
rms(prec ) = 0.47484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
4.9022 2.6146 2.3291 1.2577 1.2577 1.0664 1.0664 1.0556 0.7837 0.7837
0.8131 0.8131 0.2472 0.4125 0.4125 0.5152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -78146.08637497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84453595
PAW double counting = 82510.19768636 -82113.61566297
entropy T*S EENTRO = 0.15110973
eigenvalues EBANDS = -5194.21980956
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59578945 eV
energy without entropy = -846.74689918 energy(sigma->0) = -846.64615936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1287695E-02 (-0.1459656E-04)
number of electron 560.0000327 magnetization
augmentation part 41.6669320 magnetization
Broyden mixing:
rms(total) = 0.29132E-02 rms(broyden)= 0.29088E-02
rms(prec ) = 0.35631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3197
5.6522 2.7275 2.4435 1.3790 1.3790 1.0911 1.0911 0.9792 0.9792 0.9697
0.7533 0.7533 0.2472 0.4126 0.4126 0.6364 0.5280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -78148.25556161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84770768
PAW double counting = 82518.36463039 -82121.78436784
entropy T*S EENTRO = 0.15130889
eigenvalues EBANDS = -5192.05352066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59707714 eV
energy without entropy = -846.74838603 energy(sigma->0) = -846.64751344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.6493935E-03 (-0.9234505E-05)
number of electron 560.0000327 magnetization
augmentation part 41.6669723 magnetization
Broyden mixing:
rms(total) = 0.17147E-02 rms(broyden)= 0.17011E-02
rms(prec ) = 0.20849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3888
6.5380 2.8326 2.5404 1.9773 1.1891 1.1891 1.1012 1.1012 0.9899 0.8350
0.8350 0.7917 0.7917 0.6830 0.4127 0.4127 0.2472 0.5313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -78149.08147420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84558675
PAW double counting = 82522.73418252 -82126.15529559
entropy T*S EENTRO = 0.15127845
eigenvalues EBANDS = -5191.22473048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59772654 eV
energy without entropy = -846.74900499 energy(sigma->0) = -846.64815269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.5351240E-03 (-0.3380645E-05)
number of electron 560.0000327 magnetization
augmentation part 41.6670154 magnetization
Broyden mixing:
rms(total) = 0.10063E-02 rms(broyden)= 0.10037E-02
rms(prec ) = 0.11922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
7.2899 3.0529 2.4323 2.4323 1.2435 1.2435 1.0194 1.0194 0.9684 0.9684
0.8619 0.8619 0.7701 0.7701 0.6800 0.4127 0.4127 0.2472 0.5300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -78149.59765774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84424588
PAW double counting = 82522.25051545 -82125.67216438
entropy T*S EENTRO = 0.15107195
eigenvalues EBANDS = -5190.70699883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59826166 eV
energy without entropy = -846.74933361 energy(sigma->0) = -846.64861898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.1722859E-03 (-0.1656252E-05)
number of electron 560.0000327 magnetization
augmentation part 41.6670307 magnetization
Broyden mixing:
rms(total) = 0.94722E-03 rms(broyden)= 0.94482E-03
rms(prec ) = 0.11621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4100
7.3365 3.1275 2.4882 2.2062 1.2788 1.2788 1.0228 1.0228 0.9107 0.9107
1.0094 1.0094 0.7860 0.7860 0.2472 0.4127 0.4127 0.7119 0.7119 0.5307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -78149.80315238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84440521
PAW double counting = 82521.35058543 -82124.77235730
entropy T*S EENTRO = 0.15100882
eigenvalues EBANDS = -5190.50164973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59843395 eV
energy without entropy = -846.74944276 energy(sigma->0) = -846.64877022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5836728E-04 (-0.8220046E-06)
number of electron 560.0000327 magnetization
augmentation part 41.6670081 magnetization
Broyden mixing:
rms(total) = 0.46007E-03 rms(broyden)= 0.45471E-03
rms(prec ) = 0.55750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4512
7.5612 3.4724 2.5770 1.9740 1.9740 1.1196 1.1196 1.1075 1.1075 1.0029
1.0029 0.8871 0.8871 0.7610 0.7610 0.8620 0.6959 0.4127 0.4127 0.2472
0.5298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -78149.79982580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84447231
PAW double counting = 82521.37943083 -82124.80126504
entropy T*S EENTRO = 0.15094043
eigenvalues EBANDS = -5190.50497106
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59849231 eV
energy without entropy = -846.74943275 energy(sigma->0) = -846.64880579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6546697E-04 (-0.6148108E-06)
number of electron 560.0000327 magnetization
augmentation part 41.6669990 magnetization
Broyden mixing:
rms(total) = 0.36735E-03 rms(broyden)= 0.36590E-03
rms(prec ) = 0.47971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
7.8011 3.8343 2.6788 2.5220 1.9443 1.1482 1.1482 1.0102 1.0102 0.9593
0.9593 0.7677 0.7677 0.9779 0.9779 0.8857 0.8857 0.2472 0.4127 0.4127
0.6781 0.5302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -78149.84374345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84458148
PAW double counting = 82521.17812193 -82124.59988460
entropy T*S EENTRO = 0.15093606
eigenvalues EBANDS = -5190.46129521
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59855778 eV
energy without entropy = -846.74949384 energy(sigma->0) = -846.64886980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2234736E-04 (-0.3162187E-06)
number of electron 560.0000327 magnetization
augmentation part 41.6669899 magnetization
Broyden mixing:
rms(total) = 0.31122E-03 rms(broyden)= 0.30924E-03
rms(prec ) = 0.34569E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4824
7.8689 4.1194 2.8926 2.5199 1.8741 1.2927 1.2927 1.0694 1.0694 0.9694
0.9694 1.0173 1.0173 0.7504 0.7504 0.8314 0.8314 0.2472 0.4127 0.4127
0.6784 0.6784 0.5303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -78149.84766226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84483100
PAW double counting = 82519.70701789 -82123.12846305
entropy T*S EENTRO = 0.15089602
eigenvalues EBANDS = -5190.45792574
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59858013 eV
energy without entropy = -846.74947615 energy(sigma->0) = -846.64887880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5653623E-05 (-0.1173669E-06)
number of electron 560.0000327 magnetization
augmentation part 41.6669899 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.41555502
-Hartree energ DENC = -78149.84571292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84486466
PAW double counting = 82519.48290062 -82122.90425553
entropy T*S EENTRO = 0.15086770
eigenvalues EBANDS = -5190.45997633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59858578 eV
energy without entropy = -846.74945348 energy(sigma->0) = -846.64887502
--------------------------------------------------------------------------------------------------------
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 -90.0887 2 -90.1096 3 -90.1455 4 -89.9227 5 -89.9666
6 -90.1066 7 -90.2659 8 -90.0504 9 -90.0658 10 -89.6087
11 -89.9223 12 -90.2086 13 -90.1044 14 -90.0097 15 -90.2148
16 -90.0713 17 -90.9557 18 -89.9266 19 -90.1829 20 -90.0760
21 -90.2469 22 -90.0104 23 -90.0000 24 -90.5304 25 -89.9276
26 -90.3305 27 -90.0879 28 -91.0777 29 -90.6477 30 -90.4035
31 -90.1264 32 -75.4770 33 -76.0671 34 -75.9858 35 -76.0215
36 -76.4714 37 -75.9477 38 -75.9810 39 -75.6549 40 -75.9886
41 -76.1251 42 -76.0098 43 -75.7399 44 -75.9700 45 -76.2250
46 -75.9459 47 -76.4778 48 -75.4600 49 -75.9395 50 -75.9410
51 -75.8208 52 -76.4582 53 -76.0710 54 -75.9975 55 -76.1159
56 -75.9962 57 -76.0882 58 -76.0060 59 -76.1517 60 -75.9421
61 -75.9145 62 -76.3334 63 -75.4661 64 -76.2512 65 -75.9484
66 -76.6949 67 -76.5046 68 -76.1984 69 -75.9504 70 -76.3840
71 -76.0090 72 -76.1957 73 -76.0025 74 -76.3383 75 -76.0109
76 -76.5125 77 -76.0605 78 -76.2000 79 -75.4644 80 -75.8732
81 -75.9312 82 -76.3871 83 -76.5096 84 -75.9862 85 -75.9800
86 -76.7056 87 -76.0196 88 -76.3155 89 -76.0156 90 -76.2392
91 -75.9487 92 -76.0050 93 -75.9603 94 -75.7189 95 -76.2424
96 -76.2182 97 -76.1501 98 -76.1357 99 -75.7357 100 -75.8105
101 -75.9458 102 -38.9568 103 -40.7021 104 -38.9702 105 -40.6811
106 -38.9392 107 -40.7296 108 -38.9577 109 -40.7358 110 -40.2137
111 -40.1880 112 -40.4260 113 -39.9930 114 -39.7603 115 -40.1374
116 -40.2856 117 -40.0957
E-fermi : -2.3073 XC(G=0): -6.1312 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1945 2.00000
2 -21.6805 2.00000
3 -21.6212 2.00000
4 -21.5254 2.00000
5 -21.4948 2.00000
6 -21.3740 2.00000
7 -21.3697 2.00000
8 -21.3481 2.00000
9 -21.3174 2.00000
10 -21.2776 2.00000
11 -21.2683 2.00000
12 -21.2512 2.00000
13 -21.1694 2.00000
14 -21.1111 2.00000
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27 -20.4399 2.00000
28 -20.3998 2.00000
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35 -20.1564 2.00000
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56 -19.6651 2.00000
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102 -8.4995 2.00000
103 -8.4077 2.00000
104 -8.3486 2.00000
105 -8.2970 2.00000
106 -8.2270 2.00000
107 -8.1506 2.00000
108 -8.1126 2.00000
109 -8.0307 2.00000
110 -8.0198 2.00000
111 -8.0093 2.00000
112 -7.9892 2.00000
113 -7.8986 2.00000
114 -7.8809 2.00000
115 -7.8709 2.00000
116 -7.8310 2.00000
117 -7.8166 2.00000
118 -7.8006 2.00000
119 -7.7420 2.00000
120 -7.7166 2.00000
121 -7.6914 2.00000
122 -7.6447 2.00000
123 -7.6439 2.00000
124 -7.6035 2.00000
125 -7.5542 2.00000
126 -7.5302 2.00000
127 -7.5085 2.00000
128 -7.4762 2.00000
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130 -7.4223 2.00000
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133 -7.3428 2.00000
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135 -7.3301 2.00000
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138 -7.1689 2.00000
139 -6.9598 2.00000
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146 -5.6631 2.00000
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148 -5.5801 2.00000
149 -5.4945 2.00000
150 -5.4635 2.00000
151 -5.4168 2.00000
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153 -5.3808 2.00000
154 -5.3458 2.00000
155 -5.3312 2.00000
156 -5.2822 2.00000
157 -5.2694 2.00000
158 -5.2672 2.00000
159 -5.2408 2.00000
160 -5.2108 2.00000
161 -5.1894 2.00000
162 -5.1515 2.00000
163 -5.1343 2.00000
164 -5.1227 2.00000
165 -5.1057 2.00000
166 -5.0816 2.00000
167 -5.0256 2.00000
168 -4.9911 2.00000
169 -4.9573 2.00000
170 -4.9267 2.00000
171 -4.9039 2.00000
172 -4.8838 2.00000
173 -4.8686 2.00000
174 -4.8287 2.00000
175 -4.8220 2.00000
176 -4.8049 2.00000
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180 -4.6968 2.00000
181 -4.6657 2.00000
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183 -4.6334 2.00000
184 -4.6161 2.00000
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186 -4.5590 2.00000
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191 -4.4911 2.00000
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194 -4.4115 2.00000
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206 -4.1247 2.00000
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210 -4.0407 2.00000
211 -4.0323 2.00000
212 -4.0138 2.00000
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214 -3.9025 2.00000
215 -3.8790 2.00000
216 -3.8615 2.00000
217 -3.8338 2.00000
218 -3.8059 2.00000
219 -3.7784 2.00000
220 -3.7685 2.00000
221 -3.7587 2.00000
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224 -3.6821 2.00000
225 -3.6558 2.00000
226 -3.6236 2.00000
227 -3.6106 2.00000
228 -3.5886 2.00000
229 -3.5866 2.00000
230 -3.5681 2.00000
231 -3.5576 2.00000
232 -3.5477 2.00000
233 -3.5359 2.00000
234 -3.4810 2.00000
235 -3.4724 2.00000
236 -3.4212 2.00000
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238 -3.4007 2.00000
239 -3.3743 2.00000
240 -3.3651 2.00000
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242 -3.3130 2.00000
243 -3.2953 2.00000
244 -3.2730 2.00000
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247 -3.1884 2.00000
248 -3.1638 2.00000
249 -3.1532 2.00000
250 -3.1463 2.00000
251 -3.1211 2.00000
252 -3.1034 2.00000
253 -3.0801 2.00000
254 -3.0436 2.00000
255 -3.0195 2.00001
256 -3.0013 2.00001
257 -2.9940 2.00001
258 -2.9621 2.00004
259 -2.9592 2.00004
260 -2.9422 2.00007
261 -2.9306 2.00010
262 -2.9003 2.00023
263 -2.8810 2.00038
264 -2.8554 2.00074
265 -2.8482 2.00089
266 -2.8024 2.00259
267 -2.7518 2.00731
268 -2.7288 2.01113
269 -2.6946 2.01953
270 -2.6622 2.03088
271 -2.6567 2.03312
272 -2.6056 2.05605
273 -2.5554 2.07084
274 -2.5483 2.07079
275 -2.5055 2.04832
276 -2.4895 2.02647
277 -2.4584 1.95533
278 -2.4320 1.86052
279 -2.4063 1.73420
280 -2.3974 1.68334
281 2.6966 -0.00000
282 3.1082 0.00000
283 3.6549 0.00000
284 4.0494 0.00000
285 4.3638 0.00000
286 4.3826 0.00000
287 4.4701 0.00000
288 4.5806 0.00000
289 4.6617 0.00000
290 4.8603 0.00000
291 4.9943 0.00000
292 5.0783 0.00000
293 5.1047 0.00000
294 5.2590 0.00000
295 5.2958 0.00000
296 5.3510 0.00000
297 5.3961 0.00000
298 5.4562 0.00000
299 5.5113 0.00000
300 5.5561 0.00000
301 5.5791 0.00000
302 5.7399 0.00000
303 5.7867 0.00000
304 5.8258 0.00000
305 5.8873 0.00000
306 5.9600 0.00000
307 6.0315 0.00000
308 6.1282 0.00000
309 6.1467 0.00000
310 6.2372 0.00000
311 6.2445 0.00000
312 6.2776 0.00000
313 6.3319 0.00000
314 6.3795 0.00000
315 6.4271 0.00000
316 6.4399 0.00000
317 6.4770 0.00000
318 6.5013 0.00000
319 6.5520 0.00000
320 6.5705 0.00000
321 6.6193 0.00000
322 6.6308 0.00000
323 6.6411 0.00000
324 6.7110 0.00000
325 6.7313 0.00000
326 6.7856 0.00000
327 6.7964 0.00000
328 6.8216 0.00000
329 6.8568 0.00000
330 6.8953 0.00000
331 6.9238 0.00000
332 6.9445 0.00000
333 6.9577 0.00000
334 7.0082 0.00000
335 7.0226 0.00000
336 7.0748 0.00000
337 7.1055 0.00000
338 7.1208 0.00000
339 7.1373 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1753 2.00000
2 -21.7173 2.00000
3 -21.5865 2.00000
4 -21.5282 2.00000
5 -21.4601 2.00000
6 -21.4451 2.00000
7 -21.4035 2.00000
8 -21.3358 2.00000
9 -21.2742 2.00000
10 -21.2594 2.00000
11 -21.2340 2.00000
12 -21.1898 2.00000
13 -21.1522 2.00000
14 -21.1369 2.00000
15 -21.1215 2.00000
16 -21.0774 2.00000
17 -21.0234 2.00000
18 -20.9692 2.00000
19 -20.7934 2.00000
20 -20.7730 2.00000
21 -20.7396 2.00000
22 -20.7179 2.00000
23 -20.6556 2.00000
24 -20.6187 2.00000
25 -20.4971 2.00000
26 -20.4776 2.00000
27 -20.4477 2.00000
28 -20.4251 2.00000
29 -20.4068 2.00000
30 -20.3671 2.00000
31 -20.2702 2.00000
32 -20.2335 2.00000
33 -20.1766 2.00000
34 -20.1689 2.00000
35 -20.1535 2.00000
36 -20.1477 2.00000
37 -20.1203 2.00000
38 -20.0609 2.00000
39 -20.0319 2.00000
40 -20.0141 2.00000
41 -19.9740 2.00000
42 -19.9378 2.00000
43 -19.9087 2.00000
44 -19.8877 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57535.54542 57665.66162-69062.98055 33.23535 287.69430 -224.26215
Hartree 67665.95419 67400.53348-56916.64470 38.51944 278.93959 -107.34039
E(xc) -2611.28030 -2609.22516 -2610.97506 0.90402 -0.07662 -0.51636
Local ************************118087.98364 -46.78207 -567.70546 290.99130
n-local -802.04972 -794.44044 -778.29036 -8.70710 -1.13784 -2.08539
augment 337.13048 330.78059 328.79888 -0.50446 0.23184 2.72786
Kinetic 10562.77463 10460.77257 10427.36396 -10.37384 2.39479 41.27215
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4017149 -25.0084053 -41.1469958 6.2913503 0.3406014 0.7870144
in kB -11.0929563 -18.0120948 -29.6357796 4.5312924 0.2453153 0.5668405
external PRESSURE = -19.5802769 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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-.118E+02 0.113E+03 -.339E+03 0.137E+01 -.128E+03 0.320E+03 0.104E+02 0.150E+02 0.189E+02 -.197E-03 -.120E-03 -.200E-03
-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 0.111E-03 -.330E-03 0.871E-03
-.775E+02 -.454E+02 0.116E+03 0.956E+02 0.568E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.376E-03 0.196E-04 -.658E-03
-.326E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.208E-03 -.247E-04 0.431E-03
-.621E+02 -.105E+03 -.482E+03 0.702E+02 0.130E+03 0.476E+03 -.811E+01 -.243E+02 0.529E+01 -.591E-03 0.134E-03 0.495E-03
-.722E-01 0.700E+02 0.696E+03 0.492E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.507E-03 -.138E-03 0.666E-03
0.901E+01 0.619E+02 -.125E+03 -.132E+02 -.776E+02 0.111E+03 0.533E+01 0.155E+02 0.123E+02 -.115E-02 -.204E-03 -.322E-03
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.512E+01 -.178E-03 -.247E-03 0.131E-02
-.197E+01 -.147E+03 -.322E+03 -.522E+01 0.168E+03 0.336E+03 0.718E+01 -.211E+02 -.140E+02 -.740E-05 0.218E-03 -.424E-03
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.844E-03 -.256E-04 -.363E-04
0.228E+02 0.223E+03 -.891E+03 -.291E+02 -.247E+03 0.906E+03 0.635E+01 0.240E+02 -.147E+02 0.228E-03 0.719E-04 0.428E-03
-.147E+02 -.618E+02 0.290E+03 0.181E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 0.104E-05 0.133E-04 -.196E-03
0.811E+02 0.119E+03 -.992E+03 -.940E+02 -.121E+03 0.102E+04 0.129E+02 0.242E+01 -.288E+02 0.382E-03 0.264E-03 0.117E-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 -.129E-03 -.285E-03 0.177E-02
0.443E+02 -.574E+02 -.112E+03 -.555E+02 0.696E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 0.146E-03 0.193E-03 -.880E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.639E-04 -.660E-04 0.105E-02
0.126E+02 0.360E+01 -.492E+03 -.139E+02 -.183E+02 0.481E+03 0.130E+01 0.147E+02 0.107E+02 -.368E-03 -.151E-03 0.406E-04
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 0.368E-04 0.689E-03 0.929E-03
-.606E+02 -.363E+02 0.807E+02 0.757E+02 0.483E+02 -.937E+02 -.151E+02 -.119E+02 0.129E+02 -.400E-03 0.214E-04 -.578E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.193E-03 0.167E-03 0.352E-03
-.106E+03 0.605E+02 -.643E+03 0.125E+03 -.683E+02 0.651E+03 -.186E+02 0.777E+01 -.756E+01 -.498E-03 -.922E-05 0.352E-04
0.443E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.159E+00 0.151E+02 0.360E+01 0.601E-03 0.348E-03 0.420E-03
0.488E+02 0.642E+02 -.180E+03 -.628E+02 -.774E+02 0.165E+03 0.131E+02 0.135E+02 0.174E+02 -.660E-03 0.509E-04 -.379E-03
0.126E+01 -.920E+02 0.655E+03 -.344E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.283E-03 0.229E-03 0.913E-03
0.277E+02 0.170E+02 -.389E+03 -.379E+02 -.103E+02 0.402E+03 0.102E+02 -.664E+01 -.122E+02 -.773E-04 -.242E-04 -.471E-03
-.358E+02 0.230E+02 0.127E+03 0.455E+02 -.304E+02 -.113E+03 -.969E+01 0.738E+01 -.145E+02 -.746E-03 -.966E-06 -.960E-05
0.895E+02 -.114E+03 -.653E+03 -.109E+03 0.115E+03 0.634E+03 0.197E+02 -.597E+00 0.191E+02 0.430E-05 -.157E-03 0.426E-03
-.235E+02 -.525E+02 0.302E+03 0.292E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.149E-03 0.742E-04 0.255E-04
0.179E+02 -.125E+03 -.860E+03 0.109E+02 0.104E+03 0.859E+03 -.288E+02 0.205E+02 0.603E+00 0.354E-03 -.692E-05 0.599E-03
0.848E+02 0.914E+02 -.918E+03 -.939E+02 -.949E+02 0.932E+03 0.915E+01 0.357E+01 -.140E+02 0.242E-03 0.106E-03 0.879E-03
0.135E+02 -.239E+02 -.509E+03 -.344E+02 0.502E+02 0.502E+03 0.210E+02 -.263E+02 0.682E+01 0.985E-03 0.111E-03 0.233E-03
-.779E+02 -.169E+03 -.945E+03 0.107E+03 0.163E+03 0.970E+03 -.286E+02 0.622E+01 -.253E+02 -.211E-03 -.307E-03 0.449E-04
-.119E+03 0.683E+01 -.920E+03 0.142E+03 0.240E+02 0.930E+03 -.228E+02 -.309E+02 -.102E+02 -.248E-03 0.288E-03 0.124E-02
0.709E+02 -.145E+03 -.679E+03 -.827E+02 0.167E+03 0.652E+03 0.118E+02 -.218E+02 0.269E+02 -.201E-03 -.259E-03 0.622E-03
-.111E+03 0.107E+03 -.919E+03 0.108E+03 -.144E+03 0.931E+03 0.281E+01 0.365E+02 -.120E+02 0.158E-03 -.316E-03 0.253E-03
0.155E+03 -.134E+03 -.845E+03 -.186E+03 0.154E+03 0.828E+03 0.311E+02 -.199E+02 0.171E+02 -.917E-04 -.589E-03 -.751E-04
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.181E-04 -.221E-03 0.291E-04
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.284E-04 -.871E-04 0.206E-04
-.198E+02 -.467E+02 0.140E+03 0.229E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.348E-04 -.207E-04 0.140E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.478E-04 0.130E-03 0.255E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.166E-04 0.134E-03 0.150E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.940E-04 -.978E-04 -.144E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 0.104E-03 0.359E-03 0.269E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.766E-04 0.129E-03 0.144E-04
-.280E+02 0.393E+02 -.284E+02 0.334E+02 -.427E+02 0.237E+02 -.532E+01 0.333E+01 0.466E+01 0.216E-03 -.612E-04 -.117E-03
0.450E+02 0.539E+02 -.943E+02 -.507E+02 -.584E+02 0.909E+02 0.574E+01 0.459E+01 0.340E+01 -.128E-03 -.290E-04 0.412E-04
0.495E+02 -.744E+02 -.147E+03 -.546E+02 0.810E+02 0.147E+03 0.508E+01 -.656E+01 0.386E+00 0.505E-04 -.917E-04 0.263E-04
-.259E+02 0.745E+02 -.160E+03 0.281E+02 -.823E+02 0.160E+03 -.223E+01 0.778E+01 -.332E+00 -.596E-04 0.131E-03 0.218E-03
0.227E+02 -.703E+01 -.193E+03 -.271E+02 0.466E+01 0.200E+03 0.434E+01 0.237E+01 -.638E+01 0.741E-04 0.402E-05 -.513E-04
-.759E+02 -.541E+02 -.162E+03 0.820E+02 0.595E+02 0.163E+03 -.610E+01 -.551E+01 -.120E+01 -.606E-05 -.115E-03 0.143E-04
-.697E+01 -.551E+01 -.196E+03 0.919E+01 0.478E+01 0.204E+03 -.220E+01 0.713E+00 -.799E+01 -.423E-04 -.978E-04 -.185E-03
0.365E+02 -.749E+02 -.205E+03 -.389E+02 0.802E+02 0.212E+03 0.231E+01 -.511E+01 -.657E+01 0.705E-04 -.191E-03 -.652E-04
-----------------------------------------------------------------------------------------------
-.938E+02 -.838E+02 0.471E+02 0.306E-12 -.853E-13 -.111E-11 0.938E+02 0.837E+02 -.471E+02 0.410E-02 -.157E-03 0.199E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.044563 0.006809 0.041318
3.58065 1.22216 7.20237 -0.057551 -0.052767 0.029757
2.95758 0.87614 14.27773 -0.070203 0.005208 0.015607
0.91763 3.88766 3.51309 -0.024948 -0.008370 0.094167
0.84938 3.73618 10.84339 -0.197626 0.284525 -0.637994
3.36384 3.62790 5.36278 0.018454 0.006923 0.076370
3.31899 3.41888 12.58652 -0.002659 -0.006443 -0.044492
1.19462 6.16473 8.95528 -0.034242 -0.151759 0.102635
3.63807 6.09720 7.19090 0.027422 0.019212 0.109085
3.06903 5.83362 14.37043 0.073536 0.045740 0.073171
1.04515 8.74535 3.44062 0.021693 -0.006192 0.100586
0.79931 8.55019 10.86674 0.164209 0.018369 -0.079716
3.44327 8.50887 5.35962 -0.006022 -0.041316 0.107963
3.29958 8.20892 12.61563 -0.021352 -0.000135 0.031372
6.02722 1.70194 9.06670 0.053663 -0.093889 -0.215697
8.41137 0.97806 7.22696 0.066622 0.005383 0.014176
7.90302 1.20530 14.46268 0.060260 0.000157 -0.031689
5.75312 3.60997 3.48643 0.012198 0.015612 0.093770
5.78579 4.15253 10.80634 -0.190888 0.881919 -0.316875
8.19149 3.40094 5.38287 0.024277 0.004834 0.094223
8.10390 3.45354 12.56281 -0.016344 -0.025217 0.006184
6.09912 6.62892 9.02959 -0.065080 -0.058155 0.127932
8.47371 5.90592 7.15372 -0.011454 0.032975 0.087050
7.94023 6.42602 15.31648 0.001751 -0.026077 0.011798
5.82431 8.48726 3.46446 -0.003266 0.014728 0.093851
5.68854 9.02657 10.85883 0.347498 -0.640939 0.526714
8.28989 8.29991 5.31138 0.006571 -0.007898 0.134336
8.12753 8.35111 12.77841 0.024869 0.033448 -0.007598
9.39469 3.80257 15.24122 0.028463 -0.021585 -0.002648
5.28886 2.13755 15.31211 -0.023305 0.036033 0.086980
6.10819 4.71209 16.92884 0.008802 -0.040799 -0.037434
0.63546 0.18203 2.42785 -0.013543 -0.007491 -0.033594
0.73207 0.31376 10.27931 -0.134373 0.041625 -0.145478
2.87554 2.37976 6.29488 -0.006515 0.044436 -0.024915
2.98228 1.84129 12.95041 0.017498 -0.016361 0.012202
1.44258 2.65182 2.52740 0.006962 0.005539 -0.044045
1.45982 2.72874 9.72879 -0.027186 -0.070986 -0.040082
4.01271 4.80434 6.28263 0.006782 -0.110963 -0.061409
3.43193 4.31222 13.94671 0.004856 0.013397 0.028093
4.47080 3.04400 4.31939 0.059964 -0.022854 -0.055363
4.30768 3.68722 11.26732 -0.509162 -0.671219 1.366619
2.10813 4.27747 4.56105 -0.072345 0.018898 -0.059366
1.86501 3.95635 12.05505 -0.012583 -0.001887 -0.008869
2.54297 0.71836 8.35384 0.044443 0.000736 -0.030399
1.46202 0.73168 14.91895 -0.000785 -0.014555 -0.035505
0.07447 1.44374 7.88135 -0.020615 0.031051 -0.048564
8.72573 2.27242 15.41678 -0.019602 0.002959 -0.003126
0.43282 5.10407 2.57692 0.003041 -0.001104 -0.021729
0.62879 5.16990 10.11027 -0.217107 0.100461 -0.311972
2.94232 7.26556 6.29074 -0.024057 0.084327 -0.070031
3.60557 6.70330 13.09199 -0.000780 -0.011824 0.020339
1.55355 7.46494 2.50534 0.000649 -0.013777 -0.035842
1.34154 7.61766 9.66182 -0.020208 0.083796 0.084601
4.04763 9.70253 6.29233 0.017153 -0.064880 -0.047523
3.62550 9.19855 13.86982 0.011802 -0.046974 -0.031386
4.58206 7.92083 4.35471 0.066282 0.006984 -0.047453
4.22387 8.51366 11.33720 0.435151 0.313805 -0.547012
2.21342 9.14452 4.50882 -0.072049 0.020114 -0.060027
1.75312 8.48391 12.18226 0.043390 -0.008212 0.021814
2.63791 5.65983 8.40368 0.018408 0.020445 -0.053092
0.21787 6.29261 7.66720 0.007488 0.045696 -0.049540
9.09226 5.32766 15.86794 0.008026 0.001153 -0.000520
5.37499 9.65934 2.45523 0.032523 -0.019921 -0.030501
5.54627 0.81586 10.35004 0.083008 -0.041287 0.232833
7.90330 1.93310 6.01566 -0.023453 0.066477 -0.034211
7.60131 1.96378 13.03492 -0.002522 0.020478 -0.013624
6.27660 2.34148 2.54339 -0.003164 -0.009123 -0.037341
6.35765 3.19769 9.61702 0.058906 -0.045186 0.196919
8.50401 4.36893 6.64983 -0.002546 -0.108893 -0.089129
8.90726 4.20238 13.73579 0.016477 0.014774 0.016792
9.43985 3.24281 4.36181 0.097354 -0.017568 -0.078736
9.16057 3.21527 11.41894 1.102687 -0.293123 -1.728406
6.91752 3.98328 4.56456 -0.073761 0.021069 -0.056353
6.81760 4.26453 12.05927 -0.014208 0.008219 -0.004820
7.33201 0.98390 8.43668 -0.098705 0.031516 0.059727
6.49450 0.97538 15.28431 0.007436 -0.039212 0.004140
4.89063 1.84584 7.92346 0.036200 0.016973 0.047553
3.82792 1.45987 15.54126 0.024464 -0.008984 0.011060
5.33828 4.79881 2.48351 0.016627 0.010230 -0.050340
5.66636 5.67604 10.26968 -0.180863 0.022455 -0.319894
7.98832 6.81285 5.89714 -0.018659 0.074578 -0.068784
8.01023 7.01681 13.76041 0.003050 0.007486 0.000330
6.31671 7.20436 2.52549 0.008207 -0.000483 -0.032301
6.25662 8.12866 9.63391 -0.012877 0.112188 -0.054306
8.60621 9.23844 6.60336 0.005929 -0.079387 -0.065597
8.60472 9.54532 13.91750 -0.008194 0.010481 -0.010746
9.53717 8.16664 4.29089 0.095524 -0.003890 -0.076090
9.06503 8.10797 11.39279 -0.946488 0.204029 1.983077
7.01990 8.89665 4.49628 -0.082917 0.052972 -0.079495
6.69425 8.85887 12.17100 -0.002166 0.003393 0.003912
7.50172 6.09504 8.43550 0.006286 -0.018148 -0.032465
6.55609 5.59708 15.60313 0.000361 -0.029081 0.013896
5.00684 6.67406 7.83667 -0.034977 0.013973 -0.085853
3.89487 6.03680 15.75582 0.033357 -0.142295 -0.277046
5.48274 3.28741 16.42303 0.042967 -0.003522 -0.009073
5.28705 2.71510 13.76856 -0.011016 0.033559 -0.040747
8.13279 7.64766 16.39496 0.036732 -0.002645 0.019608
1.18039 3.57603 15.73536 -0.029569 -0.013639 -0.008428
1.52224 6.33732 14.54613 -0.004630 0.008217 -0.007435
7.41018 4.24214 17.83657 0.023218 -0.023335 0.001195
5.10610 5.53593 17.94938 0.017443 -0.003309 -0.020437
0.94317 1.12583 2.52410 -0.000719 -0.004928 0.006119
1.88421 2.93589 1.71068 0.006972 -0.012260 0.020251
0.87289 5.99837 2.57787 -0.000333 -0.007902 0.011567
1.98471 7.71363 1.67129 0.001206 -0.009622 0.035085
5.71013 0.85173 2.54231 0.001183 -0.014430 -0.011667
6.65283 2.60701 1.68821 0.002035 -0.006545 0.025859
5.71277 5.72099 2.54868 0.005441 -0.006927 0.008974
6.70632 7.45709 1.67235 0.007967 -0.011957 0.031692
5.96875 2.28297 13.20733 0.035599 0.005794 -0.020764
0.78236 0.17628 14.48509 0.034075 0.030312 0.011769
7.52689 8.40337 16.32281 -0.007410 0.035739 0.004996
1.42850 2.62756 15.76156 -0.001103 0.022121 -0.002555
1.01696 6.03398 15.32715 -0.021853 0.001895 -0.007967
8.10505 4.90839 17.96552 0.046762 -0.016840 -0.008001
5.38548 5.43612 18.87346 0.019658 -0.018081 0.058627
3.61145 6.61750 16.46757 -0.099292 0.180927 0.205401
-----------------------------------------------------------------------------------
total drift: -0.018288 -0.028277 0.026909
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5985857818 eV
energy without entropy= -846.7494534839 energy(sigma->0) = -846.64887502
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.114
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 0.992 0.506 2.129
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.125
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.529 2.159
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 0.459 2.010
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.598 0.885 0.426 1.909
29 0.622 0.948 0.466 2.036
30 0.625 0.973 0.493 2.092
31 0.622 0.951 0.470 2.042
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 2.996 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
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 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.991 0.007 4.237
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 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 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 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.240 2.980 0.010 4.231
95 1.228 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 4.212
99 1.245 2.958 0.010 4.214
100 1.244 2.954 0.011 4.209
101 1.247 2.948 0.011 4.207
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 0.160
116 0.155 0.006 0.000 0.161
117 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 108.15 239.30 16.11 363.56
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1048.488
User time (sec): 842.902
System time (sec): 205.586
Elapsed time (sec): 1049.068
Maximum memory used (kb): 942860.
Average memory used (kb): N/A
Minor page faults: 328393
Major page faults: 0
Voluntary context switches: 24661