./iterations/neb0_image04_iter12_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 2025.06.30 23:12:48
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 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.347 0.536- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.327 0.592 0.617- 39 1.62 51 1.65 99 1.65 94 1.69
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.840 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.819 0.657 0.651- 92 1.63 97 1.63 82 1.66 62 1.68
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.543 0.214 0.649- 78 1.62 95 1.62 96 1.65 76 1.66
31 0.573 0.509 0.701- 95 1.66 92 1.66 100 1.74 94 1.84
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 0.438 0.595- 10 1.62 7 1.64
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.67
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.152 0.071 0.638- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.68
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.377 0.687 0.563- 14 1.62 10 1.65
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.63
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.865 0.520- 12 1.63 14 1.63
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.924 0.538 0.679- 29 1.67 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.921 0.428 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.704 0.436 0.515- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.718 0.585- 28 1.65 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.71
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.671 0.578 0.651- 24 1.63 31 1.66
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.416 0.598 0.679- 10 1.69 31 1.84
95 0.567 0.339 0.694- 30 1.62 31 1.66
96 0.542 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.168 0.645 0.627- 114 0.98 10 1.65
100 0.670 0.499 0.764- 115 0.99 31 1.74
101 0.412 0.657 0.783- 116 1.04 117 1.07
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.227 0.560- 96 0.98
111 0.082 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.121 0.613 0.661- 99 0.98
115 0.767 0.525 0.770- 100 0.99
116 0.493 0.610 0.803- 101 1.04
117 0.371 0.682 0.742- 101 1.07
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)
0.126375450 0.128919810 0.385945400
0.372044600 0.122818360 0.307081140
0.303138370 0.088388560 0.608949120
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343342560 0.346852310 0.536364630
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.327241470 0.592192630 0.617313430
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.343783820 0.839800250 0.538971160
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813805790 0.121373990 0.616708900
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836634480 0.352817640 0.535894250
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.818669230 0.656842760 0.651055240
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839582520 0.855655890 0.544633900
0.965162150 0.386814900 0.650740520
0.543304470 0.213638660 0.649375500
0.572972880 0.508684970 0.701402710
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301781110 0.186862050 0.552249580
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357246820 0.437699780 0.594831040
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196404030 0.406747650 0.513605010
0.265553040 0.071117070 0.356231120
0.151689540 0.071147170 0.637500050
0.012226590 0.145558030 0.336063180
0.896663560 0.230027430 0.658270000
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377231610 0.687287850 0.562897810
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375458230 0.944232880 0.591469650
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.184991030 0.864618510 0.519579390
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.923833050 0.538351050 0.678955970
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.783989710 0.200424360 0.556003820
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920881440 0.428069390 0.585875720
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704122180 0.435788240 0.514521520
0.757023620 0.098367930 0.359767150
0.668168590 0.097638990 0.650907350
0.506479600 0.186823210 0.337860890
0.393244520 0.150003810 0.662282140
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.834613830 0.718191000 0.585419340
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886393490 0.977828950 0.593566440
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691482450 0.906699930 0.519218770
0.774439330 0.622893030 0.359716800
0.671353860 0.578469040 0.651250250
0.518404930 0.682313640 0.334156250
0.415883250 0.597751610 0.679102010
0.566991220 0.339228900 0.693797120
0.541675410 0.268541840 0.582932620
0.828721840 0.778893990 0.698658850
0.121127590 0.366140710 0.673413110
0.167869430 0.645375240 0.626643800
0.669905670 0.498677920 0.763575910
0.411619470 0.656729760 0.783108710
0.101375550 0.112933270 0.107391510
0.197948590 0.298688750 0.072670920
0.094163750 0.612972430 0.109686470
0.208262540 0.788998900 0.070989570
0.590580280 0.084804050 0.108168820
0.687323740 0.264937060 0.071711790
0.590850590 0.584506350 0.108440830
0.692812450 0.762671120 0.071035100
0.614761660 0.227369010 0.559797510
0.081859270 0.014143280 0.619166530
0.767704810 0.857099180 0.694716300
0.148686740 0.269681620 0.674987550
0.120511970 0.612587610 0.660892620
0.766790060 0.525234850 0.770111790
0.493483790 0.609587660 0.803419410
0.370819400 0.682225500 0.741823340
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)
0.12637545 0.12891981 0.38594540
0.37204460 0.12281836 0.30708114
0.30313837 0.08838856 0.60894912
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34334256 0.34685231 0.53636463
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.32724147 0.59219263 0.61731343
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34378382 0.83980025 0.53897116
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81380579 0.12137399 0.61670890
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83663448 0.35281764 0.53589425
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81866923 0.65684276 0.65105524
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83958252 0.85565589 0.54463390
0.96516215 0.38681490 0.65074052
0.54330447 0.21363866 0.64937550
0.57297288 0.50868497 0.70140271
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30178111 0.18686205 0.55224958
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35724682 0.43769978 0.59483104
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19640403 0.40674765 0.51360501
0.26555304 0.07111707 0.35623112
0.15168954 0.07114717 0.63750005
0.01222659 0.14555803 0.33606318
0.89666356 0.23002743 0.65827000
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37723161 0.68728785 0.56289781
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37545823 0.94423288 0.59146965
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18499103 0.86461851 0.51957939
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92383305 0.53835105 0.67895597
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78398971 0.20042436 0.55600382
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92088144 0.42806939 0.58587572
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70412218 0.43578824 0.51452152
0.75702362 0.09836793 0.35976715
0.66816859 0.09763899 0.65090735
0.50647960 0.18682321 0.33786089
0.39324452 0.15000381 0.66228214
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83461383 0.71819100 0.58541934
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88639349 0.97782895 0.59356644
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69148245 0.90669993 0.51921877
0.77443933 0.62289303 0.35971680
0.67135386 0.57846904 0.65125025
0.51840493 0.68231364 0.33415625
0.41588325 0.59775161 0.67910201
0.56699122 0.33922890 0.69379712
0.54167541 0.26854184 0.58293262
0.82872184 0.77889399 0.69865885
0.12112759 0.36614071 0.67341311
0.16786943 0.64537524 0.62664380
0.66990567 0.49867792 0.76357591
0.41161947 0.65672976 0.78310871
0.10137555 0.11293327 0.10739151
0.19794859 0.29868875 0.07267092
0.09416375 0.61297243 0.10968647
0.20826254 0.78899890 0.07098957
0.59058028 0.08480405 0.10816882
0.68732374 0.26493706 0.07171179
0.59085059 0.58450635 0.10844083
0.69281245 0.76267112 0.07103510
0.61476166 0.22736901 0.55979751
0.08185927 0.01414328 0.61916653
0.76770481 0.85709918 0.69471630
0.14868674 0.26968162 0.67498755
0.12051197 0.61258761 0.66089262
0.76679006 0.52523485 0.77011179
0.49348379 0.60958766 0.80341941
0.37081940 0.68222550 0.74182334
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.95387728 0.86128641 14.26626512
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34563977 3.37983990 12.56577891
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.18874560 5.77051449 14.46222150
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.34993955 8.18328237 12.62684387
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92998404 1.18270700 14.44805876
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15243410 3.43796799 12.55475900
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.97737495 6.40048604 15.25271383
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18116074 8.33778480 12.75950873
9.40484884 3.76924817 15.24534067
5.29413261 2.08176347 15.21336141
5.58323109 4.95678913 16.43223824
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94065171 1.82084361 12.93792644
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48112733 4.26508672 13.93551126
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91382372 3.96347926 12.03257382
2.58763380 0.69298749 8.34566869
1.47811142 0.69328079 14.93514717
0.11913981 1.41836402 7.87318064
8.73737666 2.24146089 15.42173891
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.67586552 6.69715274 13.18738977
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65858514 9.20090734 13.85676169
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80261179 8.42511944 12.17253968
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00212487 5.24586490 15.90636320
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.63944661 1.95299910 13.02587957
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97336343 4.17124512 13.72570889
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86119184 4.24646006 12.05404552
7.37668040 0.95852859 8.42850966
6.51084855 0.95142556 15.24924911
4.93529930 1.82046514 7.91529682
3.83190044 1.46168513 15.51573405
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13274424 6.99828293 13.71501696
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63730181 9.52827819 13.90588462
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73802627 8.83517426 12.16409119
7.54638465 6.06966901 8.42733008
6.54188685 5.63678744 15.25728246
5.05150353 6.64868245 7.82850569
4.05249947 5.82468297 15.90978458
5.52494388 3.30555495 16.25405691
5.27825853 2.61675762 13.65675888
8.07533080 7.58979228 16.36795597
1.18030600 3.56779224 15.77650685
1.63577344 6.28874286 14.68081042
6.52777522 4.85927723 17.88881208
4.01095183 6.39938493 18.34642026
0.98783580 1.10045792 2.51593393
1.92887440 2.91051876 1.70251106
0.91756171 5.97299951 2.56969952
2.02937683 7.68825776 1.66312093
5.75480323 0.82635780 2.53414450
6.69750247 2.58163149 1.68004087
5.75743722 5.69561692 2.54051706
6.75098621 7.43171145 1.66418759
5.99043434 2.21555639 13.11475693
0.79766292 0.13781665 14.50563533
7.48076133 8.35184868 16.27559117
1.44885117 2.62786400 15.81339233
1.17430720 5.96924970 15.48318082
7.47184772 5.11805645 18.04193258
4.80866396 5.94001723 18.82225284
3.61338290 6.64782358 17.37919983
--------------------------------------------------------------------------------------------------------
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 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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 1354
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4224943E+04 (-0.2385084E+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 = 45927.71683124
-Hartree energ DENC = -76052.97316473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.03480432
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02650722
eigenvalues EBANDS = -1921.92198905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.94290542 eV
energy without entropy = 4224.91639820 energy(sigma->0) = 4224.93406968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4652856E+04 (-0.4557459E+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 = 45927.71683124
-Hartree energ DENC = -76052.97316473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.03480432
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00770731
eigenvalues EBANDS = -6574.75953064
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.91343609 eV
energy without entropy = -427.92114340 energy(sigma->0) = -427.91600519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128985E+03 (-0.5106100E+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 = 45927.71683124
-Hartree energ DENC = -76052.97316473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.03480432
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01615432
eigenvalues EBANDS = -7087.66647464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.81193307 eV
energy without entropy = -940.82808740 energy(sigma->0) = -940.81731785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231756E+02 (-0.1227001E+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 = 45927.71683124
-Hartree energ DENC = -76052.97316473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.03480432
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01603265
eigenvalues EBANDS = -7099.98391742
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.12949752 eV
energy without entropy = -953.14553017 energy(sigma->0) = -953.13484174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4070560E+00 (-0.4064955E+00)
number of electron 559.9999932 magnetization
augmentation part 51.8716801 magnetization
Broyden mixing:
rms(total) = 0.81003E+01 rms(broyden)= 0.80947E+01
rms(prec ) = 0.84136E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45927.71683124
-Hartree energ DENC = -76052.97316473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.03480432
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01592349
eigenvalues EBANDS = -7100.39086424
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.53655350 eV
energy without entropy = -953.55247699 energy(sigma->0) = -953.54186133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081988E+03 (-0.4723504E+02)
number of electron 559.9999945 magnetization
augmentation part 42.1878102 magnetization
Broyden mixing:
rms(total) = 0.37476E+01 rms(broyden)= 0.37453E+01
rms(prec ) = 0.37803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1295
1.1295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45927.71683124
-Hartree energ DENC = -77360.16278827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.86533369
PAW double counting = 45748.99328993 -45352.31111081
entropy T*S EENTRO = 0.01387736
eigenvalues EBANDS = -5745.17039394
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33778980 eV
energy without entropy = -845.35166716 energy(sigma->0) = -845.34241558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4356550E+00 (-0.1434230E+01)
number of electron 559.9999947 magnetization
augmentation part 41.5285250 magnetization
Broyden mixing:
rms(total) = 0.14588E+01 rms(broyden)= 0.14586E+01
rms(prec ) = 0.14869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
1.2746 1.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45927.71683124
-Hartree energ DENC = -77565.61697442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.63266407
PAW double counting = 65098.46376323 -64701.38527488
entropy T*S EENTRO = 0.01349665
eigenvalues EBANDS = -5550.44381171
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.90213482 eV
energy without entropy = -844.91563147 energy(sigma->0) = -844.90663370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3202083E+00 (-0.9549535E-01)
number of electron 559.9999946 magnetization
augmentation part 41.7352257 magnetization
Broyden mixing:
rms(total) = 0.59663E+00 rms(broyden)= 0.59661E+00
rms(prec ) = 0.61390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5597
1.0851 1.0851 2.5087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45927.71683124
-Hartree energ DENC = -77664.83047870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.54597335
PAW double counting = 75006.64564399 -74609.62998976
entropy T*S EENTRO = 0.01376925
eigenvalues EBANDS = -5454.76084690
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.58192654 eV
energy without entropy = -844.59569579 energy(sigma->0) = -844.58651629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3871749E-01 (-0.4195898E-01)
number of electron 559.9999946 magnetization
augmentation part 41.6611337 magnetization
Broyden mixing:
rms(total) = 0.86725E-01 rms(broyden)= 0.86681E-01
rms(prec ) = 0.97300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4829
2.5188 1.3531 1.0298 1.0298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45927.71683124
-Hartree energ DENC = -77792.06234448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.40170381
PAW double counting = 82830.47361415 -82434.02550120
entropy T*S EENTRO = 0.01371825
eigenvalues EBANDS = -5332.77840180
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.54320905 eV
energy without entropy = -844.55692730 energy(sigma->0) = -844.54778180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4126126E-02 (-0.6573783E-02)
number of electron 559.9999946 magnetization
augmentation part 41.6232939 magnetization
Broyden mixing:
rms(total) = 0.59423E-01 rms(broyden)= 0.59395E-01
rms(prec ) = 0.68036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
2.5562 1.6439 1.0201 1.0201 0.6927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45927.71683124
-Hartree energ DENC = -77814.76833368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.89160464
PAW double counting = 82386.16085763 -81989.67803549
entropy T*S EENTRO = 0.01382170
eigenvalues EBANDS = -5310.60125222
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.54733518 eV
energy without entropy = -844.56115688 energy(sigma->0) = -844.55194241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.1609334E-02 (-0.6905839E-03)
number of electron 559.9999946 magnetization
augmentation part 41.6341099 magnetization
Broyden mixing:
rms(total) = 0.32168E-01 rms(broyden)= 0.32165E-01
rms(prec ) = 0.41545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
2.5112 2.2858 1.0161 1.0161 1.0069 1.0069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45927.71683124
-Hartree energ DENC = -77827.88146201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.03514275
PAW double counting = 82164.08376806 -81767.51902027
entropy T*S EENTRO = 0.01390405
eigenvalues EBANDS = -5297.71206066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.54572584 eV
energy without entropy = -844.55962989 energy(sigma->0) = -844.55036052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1150295E-02 (-0.6352783E-03)
number of electron 559.9999946 magnetization
augmentation part 41.6348795 magnetization
Broyden mixing:
rms(total) = 0.11353E-01 rms(broyden)= 0.11341E-01
rms(prec ) = 0.21037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5080
2.9711 2.5124 1.1511 1.1511 0.9100 0.9303 0.9303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45927.71683124
-Hartree energ DENC = -77846.34575423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.18121411
PAW double counting = 81841.37573238 -81444.74323829
entropy T*S EENTRO = 0.01403885
eigenvalues EBANDS = -5279.46057060
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.54457555 eV
energy without entropy = -844.55861440 energy(sigma->0) = -844.54925516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1504883E-02 (-0.4049978E-03)
number of electron 559.9999946 magnetization
augmentation part 41.6394281 magnetization
Broyden mixing:
rms(total) = 0.12969E-01 rms(broyden)= 0.12963E-01
rms(prec ) = 0.17430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
3.0860 2.5470 1.1684 1.1684 1.1537 1.1537 0.8769 0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45927.71683124
-Hartree energ DENC = -77860.62195968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.26443201
PAW double counting = 81752.12581019 -81355.44907254
entropy T*S EENTRO = 0.01413988
eigenvalues EBANDS = -5265.31343252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.54608043 eV
energy without entropy = -844.56022031 energy(sigma->0) = -844.55079372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3335284E-02 (-0.2650714E-03)
number of electron 559.9999946 magnetization
augmentation part 41.6375629 magnetization
Broyden mixing:
rms(total) = 0.87232E-02 rms(broyden)= 0.87144E-02
rms(prec ) = 0.11862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5891
3.4541 2.4747 2.1103 1.1633 1.1633 0.9036 1.0270 1.0029 1.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45927.71683124
-Hartree energ DENC = -77869.06345519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.29587740
PAW double counting = 81804.22354324 -81407.55092099
entropy T*S EENTRO = 0.01417551
eigenvalues EBANDS = -5256.90263792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.54941571 eV
energy without entropy = -844.56359122 energy(sigma->0) = -844.55414088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4340316E-02 (-0.1165320E-03)
number of electron 559.9999946 magnetization
augmentation part 41.6370840 magnetization
Broyden mixing:
rms(total) = 0.37748E-02 rms(broyden)= 0.37684E-02
rms(prec ) = 0.55675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7224
4.8621 2.7859 2.4724 1.0864 1.0864 1.1014 1.1014 0.8924 0.9179 0.9179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45927.71683124
-Hartree energ DENC = -77878.51962673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.32751083
PAW double counting = 81885.65989452 -81488.98946282
entropy T*S EENTRO = 0.01426973
eigenvalues EBANDS = -5247.48034379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55375603 eV
energy without entropy = -844.56802576 energy(sigma->0) = -844.55851261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2211808E-02 (-0.4291990E-04)
number of electron 559.9999946 magnetization
augmentation part 41.6354443 magnetization
Broyden mixing:
rms(total) = 0.37198E-02 rms(broyden)= 0.37183E-02
rms(prec ) = 0.43575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7233
5.4240 2.8018 2.4599 1.0429 1.0429 1.3311 1.0109 1.0109 1.0581 0.9298
0.8444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45927.71683124
-Hartree energ DENC = -77883.20579803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.33727488
PAW double counting = 81903.76718990 -81507.10276593
entropy T*S EENTRO = 0.01427556
eigenvalues EBANDS = -5242.80014645
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55596784 eV
energy without entropy = -844.57024340 energy(sigma->0) = -844.56072636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.9707505E-03 (-0.2244028E-04)
number of electron 559.9999946 magnetization
augmentation part 41.6354640 magnetization
Broyden mixing:
rms(total) = 0.25997E-02 rms(broyden)= 0.25978E-02
rms(prec ) = 0.30533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7131
5.6153 2.8100 2.4439 1.3059 1.3059 1.2594 1.0486 1.0486 0.8842 0.8842
0.9757 0.9757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45927.71683124
-Hartree energ DENC = -77884.30808009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.33463510
PAW double counting = 81889.68215939 -81493.01796672
entropy T*S EENTRO = 0.01426621
eigenvalues EBANDS = -5241.69595471
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55693859 eV
energy without entropy = -844.57120480 energy(sigma->0) = -844.56169399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.7215577E-03 (-0.3587002E-05)
number of electron 559.9999946 magnetization
augmentation part 41.6358334 magnetization
Broyden mixing:
rms(total) = 0.12533E-02 rms(broyden)= 0.12529E-02
rms(prec ) = 0.16260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8681
6.9973 3.1867 2.4980 2.4980 0.9536 0.9536 1.1722 1.1722 1.0593 1.0593
0.8575 0.9387 0.9387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45927.71683124
-Hartree energ DENC = -77884.86887744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.33003739
PAW double counting = 81880.23461615 -81483.57095203
entropy T*S EENTRO = 0.01427290
eigenvalues EBANDS = -5241.13075935
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55766015 eV
energy without entropy = -844.57193305 energy(sigma->0) = -844.56241778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.5504115E-03 (-0.3705430E-05)
number of electron 559.9999946 magnetization
augmentation part 41.6360460 magnetization
Broyden mixing:
rms(total) = 0.70595E-03 rms(broyden)= 0.70526E-03
rms(prec ) = 0.84928E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8612
7.1966 3.3576 2.5647 2.4588 1.2367 1.2367 0.9686 0.9686 1.1606 1.0463
1.0463 1.0350 0.8899 0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45927.71683124
-Hartree energ DENC = -77885.57189224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.32787877
PAW double counting = 81874.65935864 -81477.99647462
entropy T*S EENTRO = 0.01427249
eigenvalues EBANDS = -5240.42535582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55821056 eV
energy without entropy = -844.57248304 energy(sigma->0) = -844.56296805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.1074002E-03 (-0.2992380E-05)
number of electron 559.9999946 magnetization
augmentation part 41.6358942 magnetization
Broyden mixing:
rms(total) = 0.62709E-03 rms(broyden)= 0.62591E-03
rms(prec ) = 0.70169E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8213
7.4918 3.4927 2.7721 2.4592 1.2065 1.2065 0.9632 0.9632 1.2101 1.1133
0.9378 0.9378 0.9404 0.8125 0.8125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45927.71683124
-Hartree energ DENC = -77885.65187735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.32974298
PAW double counting = 81876.70852592 -81480.04521463
entropy T*S EENTRO = 0.01427422
eigenvalues EBANDS = -5240.34777133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55831796 eV
energy without entropy = -844.57259218 energy(sigma->0) = -844.56307603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4074381E-04 (-0.3369895E-06)
number of electron 559.9999946 magnetization
augmentation part 41.6360126 magnetization
Broyden mixing:
rms(total) = 0.53306E-03 rms(broyden)= 0.53302E-03
rms(prec ) = 0.57902E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8051
7.4831 3.5775 2.7712 2.3961 1.5163 1.2349 1.2349 0.9772 0.9772 0.9882
0.9882 1.0492 1.0492 0.8992 0.8992 0.8401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45927.71683124
-Hartree energ DENC = -77885.67723963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.32947872
PAW double counting = 81875.60183834 -81478.93765271
entropy T*S EENTRO = 0.01427501
eigenvalues EBANDS = -5240.32306067
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55835870 eV
energy without entropy = -844.57263372 energy(sigma->0) = -844.56311704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2179478E-04 (-0.1998768E-06)
number of electron 559.9999946 magnetization
augmentation part 41.6360308 magnetization
Broyden mixing:
rms(total) = 0.24482E-03 rms(broyden)= 0.24466E-03
rms(prec ) = 0.28203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9054
7.8072 4.6649 2.9600 2.5011 2.2685 0.9904 0.9904 0.9923 0.9923 1.2245
1.2245 0.9906 0.9906 1.0678 0.9977 0.8643 0.8643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45927.71683124
-Hartree energ DENC = -77885.68045428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.32990751
PAW double counting = 81877.31586996 -81480.65126583
entropy T*S EENTRO = 0.01427629
eigenvalues EBANDS = -5240.32071638
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55838050 eV
energy without entropy = -844.57265679 energy(sigma->0) = -844.56313926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1710652E-04 (-0.1597259E-06)
number of electron 559.9999946 magnetization
augmentation part 41.6359826 magnetization
Broyden mixing:
rms(total) = 0.95269E-04 rms(broyden)= 0.95084E-04
rms(prec ) = 0.11446E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8757
8.0480 4.5998 2.9010 2.5153 2.2568 1.0355 1.0355 0.9841 0.9841 1.3439
1.1846 1.1846 1.0735 1.0735 0.9405 0.8909 0.8909 0.8198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45927.71683124
-Hartree energ DENC = -77885.71077781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.33078035
PAW double counting = 81877.51635994 -81480.85136531
entropy T*S EENTRO = 0.01427838
eigenvalues EBANDS = -5240.29167539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55839760 eV
energy without entropy = -844.57267598 energy(sigma->0) = -844.56315706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1295768E-05 (-0.5413173E-07)
number of electron 559.9999946 magnetization
augmentation part 41.6359826 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45927.71683124
-Hartree energ DENC = -77885.72902885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.33091450
PAW double counting = 81877.63685407 -81480.97202986
entropy T*S EENTRO = 0.01427915
eigenvalues EBANDS = -5240.27339015
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55839890 eV
energy without entropy = -844.57267804 energy(sigma->0) = -844.56315861
--------------------------------------------------------------------------------------------------------
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 -90.2614 2 -90.2737 3 -90.1947 4 -89.9648 5 -90.0154
6 -90.2138 7 -90.3296 8 -90.1494 9 -90.2181 10 -90.1108
11 -89.9388 12 -90.3677 13 -90.2017 14 -90.2299 15 -90.4072
16 -90.2536 17 -91.1274 18 -89.9787 19 -90.3274 20 -90.1846
21 -90.3844 22 -90.1962 23 -90.1490 24 -90.5370 25 -89.9586
26 -90.5103 27 -90.1796 28 -91.1299 29 -90.7374 30 -90.5383
31 -91.2563 32 -75.4611 33 -76.2493 34 -76.1347 35 -75.9832
36 -76.4756 37 -76.0734 38 -76.1281 39 -75.7581 40 -76.0631
41 -76.1857 42 -76.0713 43 -75.7007 44 -76.1592 45 -76.2822
46 -76.1606 47 -76.6622 48 -75.4894 49 -75.9414 50 -76.0877
51 -76.0070 52 -76.4474 53 -76.1723 54 -76.1429 55 -76.1873
56 -76.0515 57 -76.2577 58 -76.0518 59 -76.3097 60 -76.0892
61 -76.0461 62 -76.4397 63 -75.4902 64 -76.4468 65 -76.1170
66 -76.8570 67 -76.5258 68 -76.3738 69 -76.0997 70 -76.5215
71 -76.0734 72 -76.2995 73 -76.0570 74 -76.4687 75 -76.2333
76 -76.7593 77 -76.2539 78 -76.3539 79 -75.5165 80 -76.0517
81 -76.0751 82 -76.4456 83 -76.5126 84 -76.1883 85 -76.1417
86 -76.8704 87 -76.0508 88 -76.4648 89 -76.0401 90 -76.4130
91 -76.1433 92 -76.0945 93 -76.1555 94 -75.9866 95 -76.3885
96 -76.4355 97 -76.2615 98 -76.3065 99 -75.9949 100 -75.9555
101 -74.7147 102 -38.9491 103 -40.6901 104 -38.9864 105 -40.6496
106 -38.9617 107 -40.7339 108 -38.9924 109 -40.7196 110 -40.4190
111 -40.2832 112 -40.5343 113 -40.1939 114 -40.0047 115 -40.0976
116 -38.8973 117 -38.4846
E-fermi : -1.3279 XC(G=0): -6.1540 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8263 2.00000
3 -21.7868 2.00000
4 -21.6352 2.00000
5 -21.5974 2.00000
6 -21.5109 2.00000
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250 -3.2222 2.00000
251 -3.2043 2.00000
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254 -3.1236 2.00000
255 -3.1097 2.00000
256 -3.0787 2.00000
257 -3.0634 2.00000
258 -3.0375 2.00000
259 -3.0337 2.00000
260 -3.0071 2.00000
261 -3.0042 2.00000
262 -2.9988 2.00000
263 -2.9635 2.00000
264 -2.9538 2.00000
265 -2.8972 2.00000
266 -2.8558 2.00000
267 -2.8339 2.00000
268 -2.8125 2.00000
269 -2.7858 2.00000
270 -2.7547 2.00000
271 -2.7084 2.00000
272 -2.6635 2.00000
273 -2.6347 2.00000
274 -2.6099 2.00000
275 -2.5771 2.00000
276 -2.5110 2.00000
277 -2.4403 2.00000
278 -2.4367 2.00000
279 -1.7643 2.00851
280 -1.4928 1.99208
281 2.3484 -0.00000
282 3.0546 -0.00000
283 3.1670 -0.00000
284 3.7073 -0.00000
285 4.2524 0.00000
286 4.4016 0.00000
287 4.4251 0.00000
288 4.4535 0.00000
289 4.6090 0.00000
290 4.6408 0.00000
291 4.8093 0.00000
292 4.8729 0.00000
293 5.1429 0.00000
294 5.1666 0.00000
295 5.2246 0.00000
296 5.2479 0.00000
297 5.3192 0.00000
298 5.3673 0.00000
299 5.4173 0.00000
300 5.4638 0.00000
301 5.5306 0.00000
302 5.5610 0.00000
303 5.7054 0.00000
304 5.7298 0.00000
305 5.8064 0.00000
306 5.8540 0.00000
307 5.9213 0.00000
308 5.9899 0.00000
309 6.0248 0.00000
310 6.0580 0.00000
311 6.1792 0.00000
312 6.2241 0.00000
313 6.2383 0.00000
314 6.2586 0.00000
315 6.2895 0.00000
316 6.3325 0.00000
317 6.3644 0.00000
318 6.3808 0.00000
319 6.4077 0.00000
320 6.4326 0.00000
321 6.5341 0.00000
322 6.5512 0.00000
323 6.5632 0.00000
324 6.6061 0.00000
325 6.6421 0.00000
326 6.6523 0.00000
327 6.7104 0.00000
328 6.7138 0.00000
329 6.7529 0.00000
330 6.8061 0.00000
331 6.8178 0.00000
332 6.8362 0.00000
333 6.8720 0.00000
334 6.9007 0.00000
335 6.9039 0.00000
336 6.9291 0.00000
337 6.9524 0.00000
338 6.9842 0.00000
339 7.0342 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3540 2.00000
2 -21.8659 2.00000
3 -21.7510 2.00000
4 -21.6566 2.00000
5 -21.5528 2.00000
6 -21.5396 2.00000
7 -21.5237 2.00000
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334 6.9359 0.00000
335 6.9581 0.00000
336 6.9828 0.00000
337 7.0001 0.00000
338 7.0220 0.00000
339 7.0541 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.204 26.799 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.799 37.401 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.003 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.904 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.358 -7.079 0.199 0.012 0.077 -0.081 -0.006 -0.034
-7.079 3.882 -0.118 -0.008 -0.043 0.047 0.004 0.020
0.199 -0.118 5.980 0.060 -0.120 -1.969 -0.016 0.046
0.012 -0.008 0.060 6.442 0.021 -0.016 -2.148 -0.009
0.077 -0.043 -0.120 0.021 5.978 0.046 -0.009 -1.966
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-0.034 0.020 0.046 -0.009 -1.966 -0.018 0.003 0.666
------------------------ 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 57527.29804 57545.50547-69145.27507 -46.32614 337.04478 -113.89459
Hartree 67515.42896 67254.96703-56884.62918 15.72520 399.41055 -87.22453
E(xc) -2609.20291 -2607.71792 -2609.05119 0.60447 -0.23740 -0.15903
Local ************************118125.05232 41.81803 -760.86686 175.39109
n-local -799.76129 -793.98905 -781.84583 -10.77062 -5.52373 0.79953
augment 335.49150 331.59743 329.99603 0.74424 2.17667 1.41425
Kinetic 10524.42132 10466.02678 10435.05898 11.11984 33.75563 16.39305
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.0712604 -28.3560656 -47.0967407 12.9150234 5.7596402 -7.2802411
in kB -19.4978489 -20.4232191 -33.9210336 9.3019376 4.1483327 -5.2435328
external PRESSURE = -24.6140339 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.836E+02 -.149E+03 -.699E+03 -.963E+02 0.171E+03 0.671E+03 0.133E+02 -.226E+02 0.280E+02 -.367E-04 0.201E-03 0.855E-03
-.480E+02 0.215E+02 -.908E+03 0.279E+02 -.381E+02 0.926E+03 0.188E+02 0.172E+02 -.192E+02 -.142E-03 -.621E-04 0.542E-03
0.960E+02 -.106E+03 -.754E+03 -.116E+03 0.116E+03 0.771E+03 0.195E+02 -.982E+01 -.166E+02 -.516E-03 0.191E-03 0.655E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.904E-05 -.569E-04 0.224E-06
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.125E-04 -.517E-04 -.328E-04
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.215E-05 -.117E-04 0.485E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.129E-04 0.665E-04 -.574E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.102E-04 -.577E-04 0.265E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.260E-04 -.595E-04 -.372E-05
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.278E-04 -.344E-04 0.792E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.201E-04 0.723E-04 -.141E-04
-.318E+02 0.390E+02 -.272E+02 0.375E+02 -.422E+02 0.225E+02 -.565E+01 0.313E+01 0.454E+01 0.331E-04 -.449E-04 0.853E-05
0.456E+02 0.543E+02 -.958E+02 -.514E+02 -.589E+02 0.924E+02 0.577E+01 0.462E+01 0.338E+01 0.129E-04 -.130E-04 0.616E-04
0.479E+02 -.754E+02 -.146E+03 -.529E+02 0.821E+02 0.145E+03 0.501E+01 -.663E+01 0.535E+00 -.178E-04 -.442E-04 0.776E-04
-.253E+02 0.750E+02 -.162E+03 0.278E+02 -.828E+02 0.162E+03 -.242E+01 0.781E+01 -.428E+00 0.618E-05 0.374E-04 0.161E-03
0.277E+02 -.361E+01 -.199E+03 -.316E+02 0.115E+01 0.206E+03 0.399E+01 0.252E+01 -.659E+01 0.142E-04 0.246E-04 0.155E-03
-.858E+02 -.192E+02 -.157E+03 0.922E+02 0.213E+02 0.158E+03 -.736E+01 -.184E+01 -.146E+01 0.780E-05 0.526E-05 0.450E-04
-.422E+02 0.187E+02 -.152E+03 0.453E+02 -.203E+02 0.153E+03 -.476E+01 0.276E+01 -.338E+01 -.699E-04 0.469E-05 0.206E-04
0.460E+02 -.471E+02 -.916E+02 -.458E+02 0.469E+02 0.893E+02 0.242E+01 -.147E+01 0.475E+01 -.503E-04 0.373E-04 0.133E-03
-----------------------------------------------------------------------------------------------
-.114E+03 -.607E+02 0.819E+02 -.107E-12 -.234E-12 0.384E-12 0.114E+03 0.607E+02 -.819E+02 -.573E-03 -.230E-04 0.228E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 -0.001603 0.073421 0.110959
3.62532 1.19678 7.19420 -0.072039 -0.050599 -0.043152
2.95388 0.86129 14.26627 -0.117579 -0.066320 -0.144868
0.96230 3.86229 3.50492 -0.007325 -0.036981 0.008497
0.89405 3.71081 10.83523 -0.180786 0.476258 -0.630416
3.40850 3.60253 5.35461 -0.013943 0.016829 -0.050202
3.34564 3.37984 12.56578 0.070141 0.085680 0.085587
1.23929 6.13935 8.94711 -0.104650 -0.219923 0.241703
3.68274 6.07182 7.18273 -0.019938 0.000906 0.065993
3.18875 5.77051 14.46222 0.390440 -0.118733 0.146375
1.08982 8.71998 3.43246 -0.003152 -0.008673 -0.008767
0.84398 8.52481 10.85858 0.259972 -0.128803 -0.081760
3.48793 8.48349 5.35145 -0.012645 -0.031070 -0.057072
3.34994 8.18328 12.62684 0.094943 -0.211587 0.040366
6.07189 1.67656 9.05853 0.020395 -0.041935 -0.176951
8.45604 0.95268 7.21879 0.077158 -0.025309 -0.073558
7.92998 1.18271 14.44806 0.106190 0.015361 -0.060933
5.79779 3.58460 3.47826 0.036503 -0.022428 0.016419
5.83046 4.12716 10.79817 -0.282700 0.854136 -0.181392
8.23616 3.37556 5.37470 0.017997 0.053691 -0.054398
8.15243 3.43797 12.55476 -0.011762 0.020780 -0.020580
6.14379 6.60354 9.02142 -0.065320 -0.078393 0.146988
8.51838 5.88055 7.14556 0.055098 0.025228 0.054266
7.97737 6.40049 15.25271 -0.222832 -0.154296 -0.076737
5.86898 8.46188 3.45629 0.037796 0.001717 0.032293
5.73321 9.00119 10.85066 0.329536 -0.657046 0.588327
8.33456 8.27454 5.30321 0.004210 0.002863 -0.079116
8.18116 8.33778 12.75951 0.035526 -0.011698 0.001987
9.40485 3.76925 15.24534 -0.055990 0.045453 0.036484
5.29413 2.08176 15.21336 0.000998 0.534250 0.320680
5.58323 4.95679 16.43224 0.610024 0.331029 -0.374178
0.68013 0.15666 2.41968 -0.010201 -0.013909 0.007279
0.77674 0.28839 10.27115 -0.116699 0.019696 -0.089368
2.92021 2.35439 6.28671 0.004252 0.015095 0.019928
2.94065 1.82084 12.93793 -0.007893 -0.064418 -0.005645
1.48725 2.62644 2.51923 0.007578 0.035980 -0.001341
1.50449 2.70336 9.72062 -0.020797 -0.162336 -0.087762
4.05737 4.77897 6.27447 0.022006 -0.080314 -0.023868
3.48113 4.26509 13.93551 -0.007974 -0.045171 0.032736
4.51547 3.01862 4.31122 0.037497 -0.020809 -0.005032
4.35234 3.66185 11.25916 -0.519318 -0.692502 1.239307
2.15280 4.25210 4.55288 -0.046929 0.021446 0.002578
1.91382 3.96348 12.03257 0.025342 0.012100 0.007439
2.58763 0.69299 8.34567 0.033012 -0.004181 -0.032173
1.47811 0.69328 14.93515 -0.086776 -0.021785 -0.014393
0.11914 1.41836 7.87318 -0.042310 0.026710 -0.041860
8.73738 2.24146 15.42174 -0.005938 0.025820 0.004377
0.47749 5.07869 2.56876 -0.005530 -0.011039 0.010921
0.67346 5.14452 10.10211 -0.265027 0.165653 -0.466817
2.98699 7.24018 6.28258 -0.015377 0.055796 -0.022636
3.67587 6.69715 13.18739 0.028863 0.072251 0.282998
1.59822 7.43957 2.49717 0.005333 -0.005024 0.007321
1.38621 7.59228 9.65365 -0.025506 0.123883 0.037848
4.09230 9.67716 6.28416 0.019087 -0.034550 0.007501
3.65859 9.20091 13.85676 0.007734 0.021241 0.008925
4.62673 7.89546 4.34654 0.019768 0.003449 0.014776
4.26854 8.48829 11.32903 0.213958 0.082997 -0.191785
2.25809 9.11915 4.50065 -0.025743 0.026155 0.014435
1.80261 8.42512 12.17254 0.026711 -0.005871 0.019164
2.68258 5.63446 8.39551 0.065274 0.022259 -0.081331
0.26254 6.26723 7.65904 -0.015052 0.063194 -0.088593
9.00212 5.24586 15.90636 0.140765 -0.078445 0.095213
5.41966 9.63397 2.44706 0.010111 -0.012689 0.000601
5.59094 0.79048 10.34187 0.078597 -0.041582 0.228057
7.94797 1.90773 6.00750 -0.027808 0.031945 0.024191
7.63945 1.95300 13.02588 0.024063 -0.046870 0.027430
6.32127 2.31611 2.53522 -0.016757 0.020995 -0.001681
6.40232 3.17232 9.60885 0.081590 -0.062282 0.174965
8.54868 4.34355 6.64167 -0.013663 -0.094601 -0.048405
8.97336 4.17125 13.72571 0.071706 0.025009 0.008396
9.48451 3.21744 4.35364 0.059370 -0.030362 -0.015322
9.20524 3.18990 11.41077 1.086432 -0.329373 -1.763682
6.96219 3.95791 4.55639 -0.049996 0.014439 -0.001886
6.86119 4.24646 12.05405 0.027849 -0.010243 -0.029806
7.37668 0.95853 8.42851 -0.082796 0.024001 0.065147
6.51085 0.95143 15.24925 0.000814 -0.158850 -0.011519
4.93530 1.82047 7.91530 0.065086 0.014635 0.070675
3.83190 1.46169 15.51573 -0.076449 -0.163743 0.000047
5.38295 4.77343 2.47535 -0.007286 0.001806 -0.021562
5.71103 5.65066 10.26152 -0.185622 0.063395 -0.351976
8.03299 6.78748 5.88898 -0.033345 0.046422 -0.012130
8.13274 6.99828 13.71502 0.201533 0.081545 -0.093081
6.36138 7.17899 2.51733 0.011921 0.013586 0.000675
6.30128 8.10329 9.62575 -0.008067 0.114864 -0.064578
8.65088 9.21306 6.59520 0.009604 -0.033207 0.003039
8.63730 9.52828 13.90588 0.003328 0.079176 0.022090
9.58184 8.14126 4.28272 0.069150 -0.025171 0.000156
9.10970 8.08260 11.38462 -0.761543 0.358454 1.685808
7.06457 8.87128 4.48811 -0.063662 0.041328 -0.017322
6.73803 8.83517 12.16409 0.004755 0.012941 -0.027061
7.54638 6.06967 8.42733 -0.014200 -0.010057 -0.020974
6.54189 5.63679 15.25728 -0.726358 -0.279169 0.361426
5.05150 6.64868 7.82851 -0.001887 0.019995 -0.061264
4.05250 5.82468 15.90978 1.252233 -1.066236 0.019019
5.52494 3.30555 16.25406 -0.456385 0.688048 -0.259830
5.27826 2.61676 13.65676 -0.060134 -0.066496 -0.085202
8.07533 7.58979 16.36796 0.097738 0.063884 0.098115
1.18031 3.56779 15.77651 0.008484 0.037954 -0.025711
1.63577 6.28874 14.68081 0.599655 -0.181141 0.437786
6.52778 4.85928 17.88881 -1.233267 0.675978 -0.572784
4.01095 6.39938 18.34642 -0.516671 0.291800 0.664107
0.98784 1.10046 2.51593 0.002741 -0.016624 -0.010822
1.92887 2.91052 1.70251 0.007010 -0.015741 -0.000142
0.91756 5.97300 2.56970 0.009106 0.008416 -0.007516
2.02938 7.68826 1.66312 -0.000062 -0.014189 0.010582
5.75480 0.82636 2.53414 0.003658 -0.014590 -0.025647
6.69750 2.58163 1.68004 0.001000 -0.011874 0.005526
5.75744 5.69562 2.54052 0.013685 0.016272 -0.007400
6.75099 7.43171 1.66419 0.005376 -0.018396 0.009449
5.99043 2.21556 13.11476 0.081063 -0.032636 -0.122297
0.79766 0.13782 14.50564 -0.007448 0.009633 0.010485
7.48076 8.35185 16.27559 -0.009408 0.029965 0.002050
1.44885 2.62786 15.81339 0.036969 -0.060929 0.005564
1.17431 5.96925 15.48318 0.060089 0.064066 -0.071699
7.47185 5.11806 18.04193 -1.027497 0.217216 -0.701250
4.80866 5.94002 18.82225 -1.645446 1.174485 -2.429449
3.61338 6.64782 17.37920 2.626271 -1.672376 2.483628
-----------------------------------------------------------------------------------
total drift: 0.064224 0.063786 0.062386
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.5583988978 eV
energy without entropy= -844.5726780443 energy(sigma->0) = -844.56315861
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.988 0.504 2.124
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.532 2.154
6 0.619 0.975 0.509 2.103
7 0.606 0.928 0.474 2.008
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.945 0.466 2.032
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.975 0.508 2.102
14 0.624 0.988 0.518 2.130
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.047
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.949 0.474 2.042
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.438 1.938
29 0.623 0.956 0.473 2.052
30 0.629 0.982 0.499 2.110
31 0.595 0.822 0.364 1.781
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 3.000 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.982 0.006 4.224
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.952 0.006 4.199
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.958 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.245 2.973 0.008 4.226
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.973 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.974 0.006 4.220
93 1.231 3.007 0.005 4.242
94 1.244 2.895 0.005 4.144
95 1.234 2.976 0.005 4.215
96 1.246 2.984 0.011 4.241
97 1.243 2.958 0.011 4.212
98 1.246 2.958 0.011 4.215
99 1.247 2.945 0.010 4.202
100 1.235 2.923 0.008 4.166
101 1.217 2.919 0.007 4.142
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 0.155
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.155
114 0.150 0.006 0.000 0.156
115 0.144 0.005 0.000 0.150
116 0.128 0.004 0.000 0.132
117 0.116 0.004 0.000 0.120
--------------------------------------------------
tot 108.01 239.01 15.98 363.01
total amount of memory used by VASP MPI-rank0 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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): 1067.403
User time (sec): 882.266
System time (sec): 185.136
Elapsed time (sec): 1067.928
Maximum memory used (kb): 942088.
Average memory used (kb): N/A
Minor page faults: 317925
Major page faults: 0
Voluntary context switches: 22587